Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12184. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC _PM6_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8069 -0.89079 0.23194 C 0.21561 -1.408 -0.08901 C 1.48232 -0.71803 0.2641 O 1.68961 0.3379 -0.60361 C -1.4204 0.35991 0.93726 O -1.29984 1.57956 0.30872 C 2.85821 1.16587 -0.35358 H 2.61406 1.8602 0.45795 H 3.7208 0.54496 -0.0865 H 3.00306 1.68239 -1.30694 C -1.2286 1.71099 -1.12572 H -1.28448 2.80104 -1.25568 H -0.25769 1.32749 -1.46799 H -2.07137 1.2178 -1.61465 C -1.71213 -1.23822 -1.14235 H -2.53213 -1.53728 -1.77244 C -0.34883 -1.28462 -1.38822 H 0.19683 -1.15851 -2.30846 H -2.51272 -1.46647 0.85319 H -0.00098 -2.2572 0.57052 O 2.26307 -0.9848 1.14418 O -1.29174 0.41771 2.14128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806897 -0.890790 0.231943 2 6 0 0.215612 -1.408001 -0.089013 3 6 0 1.482321 -0.718029 0.264095 4 8 0 1.689613 0.337900 -0.603611 5 6 0 -1.420398 0.359914 0.937257 6 8 0 -1.299842 1.579561 0.308718 7 6 0 2.858211 1.165865 -0.353583 8 1 0 2.614059 1.860195 0.457946 9 1 0 3.720802 0.544964 -0.086498 10 1 0 3.003063 1.682393 -1.306938 11 6 0 -1.228599 1.710986 -1.125716 12 1 0 -1.284479 2.801035 -1.255675 13 1 0 -0.257689 1.327494 -1.467988 14 1 0 -2.071369 1.217798 -1.614646 15 6 0 -1.712125 -1.238219 -1.142354 16 1 0 -2.532131 -1.537282 -1.772435 17 6 0 -0.348832 -1.284624 -1.388216 18 1 0 0.196830 -1.158510 -2.308464 19 1 0 -2.512719 -1.466473 0.853188 20 1 0 -0.000979 -2.257196 0.570523 21 8 0 2.263073 -0.984798 1.144180 22 8 0 -1.291739 0.417709 2.141278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112123 0.000000 3 C 3.293909 1.485025 0.000000 4 O 3.799133 2.342149 1.382342 0.000000 5 C 1.486980 2.618259 3.168736 3.470868 0.000000 6 O 2.523021 3.373473 3.608510 3.363169 1.377365 7 C 5.131852 3.698393 2.413225 1.453844 4.541180 8 H 5.211895 4.090577 2.822348 2.073375 4.330984 9 H 5.719987 4.012535 2.594005 2.106184 5.245403 10 H 5.667904 4.336330 3.246972 2.006859 5.133456 11 C 2.991138 3.590067 3.896251 3.267097 2.473467 12 H 4.014412 4.618155 4.727441 3.916305 3.284280 13 H 3.195402 3.099761 3.195608 2.349134 2.841357 14 H 2.815312 3.801665 4.461592 3.992668 2.769826 15 C 1.420697 2.203298 3.528907 3.787640 2.638923 16 H 2.227431 3.225014 4.575419 4.765037 3.489661 17 C 2.214943 1.421882 2.530668 2.720928 3.043121 18 H 3.246577 2.233509 2.909393 2.715542 3.931379 19 H 1.102516 2.887032 4.107012 4.799752 2.129770 20 H 2.289769 1.096828 2.159424 3.312282 2.999751 21 O 4.172010 2.427336 1.206354 2.265648 3.926707 22 O 2.371311 3.252618 3.536824 4.053300 1.212254 6 7 8 9 10 6 O 0.000000 7 C 4.230744 0.000000 8 H 3.926786 1.095575 0.000000 9 H 5.141347 1.095863 1.803090 0.000000 10 H 4.597381 1.093924 1.815972 1.816141 0.000000 11 C 1.442203 4.194683 4.158878 5.190005 4.235637 12 H 1.984833 4.544165 4.361224 5.613347 4.431366 13 H 2.075164 3.313134 3.498561 4.283603 3.283960 14 H 2.103677 5.088589 5.163482 6.028033 5.104938 15 C 3.196165 5.223959 5.556707 5.814746 5.548879 16 H 3.945180 6.194831 6.557493 6.802742 6.420387 17 C 3.462306 4.166592 4.698609 4.647987 4.477164 18 H 4.072677 4.038221 4.754850 4.500815 4.116883 19 H 3.323528 6.101835 6.124279 6.617074 6.708603 20 H 4.059100 4.554809 4.878935 4.704831 5.298065 21 O 4.468590 2.687533 2.947557 2.445345 3.697225 22 O 2.169848 4.899608 4.491061 5.486779 5.651101 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098582 1.808507 0.000000 14 H 1.092039 1.804077 1.822903 0.000000 15 C 2.988626 4.063409 2.967205 2.526685 0.000000 16 H 3.559310 4.543641 3.670520 2.797796 1.076499 17 C 3.133141 4.193520 2.614925 3.046395 1.386063 18 H 3.415369 4.356677 2.663307 3.357521 2.238364 19 H 3.957432 4.916045 4.275426 3.672915 2.162230 20 H 4.486730 5.528840 4.131759 4.597506 2.626839 21 O 4.960993 5.716377 4.303993 5.590164 4.592892 22 O 3.514228 4.149649 3.863129 3.918537 3.701494 16 17 18 19 20 16 H 0.000000 17 C 2.231200 0.000000 18 H 2.806782 1.077269 0.000000 19 H 2.626649 3.120796 4.175229 0.000000 20 H 3.523416 2.214398 3.087848 2.648392 0.000000 21 O 5.639669 3.650339 4.027442 4.808833 2.659701 22 O 4.547275 4.030427 4.949799 2.588457 3.359829 21 22 21 O 0.000000 22 O 3.949420 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): 1.2458979 0.7661374 0.7283572 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.414540480333 -1.683349141913 0.438308748440 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 0.407447630964 -2.660736284829 -0.168210192267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.801180731025 -1.356878165470 0.499067223064 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 O4 Shell 4 SP 6 bf 13 - 16 3.192905840563 0.638538460302 -1.140659480797 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 C5 Shell 5 SP 6 bf 17 - 20 -2.684163219699 0.680138891391 1.771159046130 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 O6 Shell 6 SP 6 bf 21 - 24 -2.456345396022 2.984937700187 0.583392472292 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 C7 Shell 7 SP 6 bf 25 - 28 5.401236020001 2.203165557917 -0.668175035244 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 29 - 29 4.939855605205 3.515259103763 0.865392523650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 30 - 30 7.031296774693 1.029832712282 -0.163457531042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 31 - 31 5.674966629802 3.179262017884 -2.469754892661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.321715637137 3.233294957201 -2.127294943407 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 H12 Shell 12 S 6 bf 36 - 36 -2.427313533443 5.293189038627 -2.372881861911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.486961637457 2.508600103049 -2.774095286363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.914320130149 2.301304705176 -3.051238741559 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 C15 Shell 15 SP 6 bf 39 - 42 -3.235447355267 -2.339894802536 -2.158736206806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -4.785034122590 -2.905041969015 -3.349416738341 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 44 - 47 -0.659196946387 -2.427587543732 -2.623348053290 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 48 - 48 0.371954794736 -2.189266622209 -4.362364747626 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 49 - 49 -4.748350758898 -2.771232351271 1.612291659864 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 50 - 50 -0.001850041884 -4.265482268245 1.078132222512 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 O21 Shell 21 SP 6 bf 51 - 54 4.276588188728 -1.860998516214 2.162186846725 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 O22 Shell 22 SP 6 bf 55 - 58 -2.441032945168 0.789355613242 4.046428994373 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 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7702421123 Hartrees. Integral buffers will 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) = -0.138906197002 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 0.9965 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=1.50D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.95D-04 Max=9.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.58D-04 Max=2.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=3.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.95D-06 Max=6.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.54D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.26D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=7.75D-08 Max=7.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.27D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.84D-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 -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 Alpha occ. eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 Alpha occ. eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 Alpha occ. eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 Alpha occ. eigenvalues -- -0.54160 -0.53382 -0.53031 -0.52013 -0.51096 Alpha occ. eigenvalues -- -0.48933 -0.48466 -0.42896 -0.42256 -0.41412 Alpha occ. eigenvalues -- -0.40700 -0.38660 -0.38447 Alpha virt. eigenvalues -- -0.06005 -0.01146 0.02794 0.03490 0.03830 Alpha virt. eigenvalues -- 0.04092 0.09081 0.10215 0.11950 0.12168 Alpha virt. eigenvalues -- 0.12477 0.14235 0.16173 0.16817 0.17195 Alpha virt. eigenvalues -- 0.17768 0.17939 0.18271 0.18628 0.18835 Alpha virt. eigenvalues -- 0.18918 0.19007 0.19492 0.20131 0.20440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18906 -1.18118 -1.14450 -1.12514 -1.11257 1 1 C 1S 0.01713 0.15608 0.25851 -0.03046 -0.24361 2 1PX 0.00846 0.03127 0.05957 -0.00193 -0.05057 3 1PY 0.00739 0.07117 0.00992 -0.02253 0.06167 4 1PZ 0.00844 0.06020 -0.11237 0.01087 0.08721 5 2 C 1S 0.10366 0.05553 0.26352 0.02494 -0.28924 6 1PX 0.08187 -0.03307 -0.06836 0.01905 0.07641 7 1PY 0.02954 0.01145 0.03559 0.03371 -0.00036 8 1PZ 0.03853 -0.00584 -0.08428 -0.02999 0.06915 9 3 C 1S 0.49361 -0.03121 0.09060 0.08200 -0.05286 10 1PX 0.21108 -0.04455 -0.08597 -0.03973 0.07169 11 1PY -0.02019 0.00361 0.05247 0.21360 0.09693 12 1PZ 0.18640 -0.02967 -0.11771 -0.24154 -0.03230 13 4 O 1S 0.23045 -0.01107 0.22415 0.69924 0.24170 14 1PX 0.05420 -0.01238 -0.01012 0.09025 0.07034 15 1PY -0.07794 0.00050 -0.04476 -0.04171 0.03152 16 1PZ 0.12361 -0.00851 0.04196 0.12279 0.03615 17 5 C 1S 0.05276 0.50596 0.10216 -0.07176 0.06590 18 1PX 0.00719 0.03066 -0.00272 -0.00018 0.01555 19 1PY 0.00035 0.03512 0.04960 -0.08183 0.21008 20 1PZ 0.02575 0.27285 -0.25371 0.10570 -0.06861 21 6 O 1S 0.01571 0.16703 0.44962 -0.33548 0.55203 22 1PX -0.00003 -0.00797 -0.00564 0.00701 -0.00695 23 1PY -0.01286 -0.12573 -0.10671 0.07059 -0.09329 24 1PZ 0.00909 0.09413 -0.11257 0.05447 -0.06278 25 7 C 1S 0.09445 -0.01152 0.04287 0.22895 0.12053 26 1PX -0.04105 0.00325 -0.03336 -0.12376 -0.05166 27 1PY -0.05747 0.00533 -0.02638 -0.10065 -0.03936 28 1PZ 0.01721 -0.00137 -0.00263 -0.01425 -0.00782 29 8 H 1S 0.03856 -0.00431 0.01560 0.08190 0.04473 30 9 H 1S 0.05186 -0.00622 0.01441 0.08303 0.04455 31 10 H 1S 0.02272 -0.00327 0.01378 0.07905 0.04476 32 11 C 1S -0.00013 -0.00331 0.22025 -0.12117 0.16694 33 1PX 0.00028 -0.00105 -0.00615 0.00961 -0.00828 34 1PY -0.00224 -0.02119 -0.04526 0.01884 -0.01252 35 1PZ 0.00178 0.01785 0.11099 -0.08195 0.13231 36 12 H 1S -0.00079 -0.00877 0.07158 -0.04087 0.06084 37 13 H 1S 0.00156 0.00420 0.09739 -0.03550 0.04968 38 14 H 1S 0.00039 0.00490 0.09725 -0.04710 0.04861 39 15 C 1S 0.00001 0.05472 0.31873 -0.01915 -0.32434 40 1PX 0.00336 0.02032 0.10334 0.00524 -0.10964 41 1PY 0.00186 0.01206 0.02756 -0.00904 0.00327 42 1PZ 0.00544 0.02904 0.07353 -0.00840 -0.06839 43 16 H 1S -0.00171 0.01171 0.08939 -0.00727 -0.09343 44 17 C 1S 0.01258 0.05405 0.32361 0.01965 -0.33671 45 1PX 0.01456 -0.01268 -0.06399 0.02316 0.07010 46 1PY 0.00216 0.00497 0.01658 0.00257 0.00578 47 1PZ 0.01583 0.02701 0.10664 0.00688 -0.11006 48 18 H 1S 0.00546 0.01275 0.09551 0.01286 -0.09453 49 19 H 1S 0.00671 0.06351 0.06684 -0.00485 -0.08566 50 20 H 1S 0.04423 0.02485 0.09072 -0.01052 -0.12007 51 21 O 1S 0.65861 -0.08282 -0.13514 -0.29082 -0.04335 52 1PX -0.21021 0.01937 0.01480 0.07150 0.03572 53 1PY 0.08494 -0.00945 0.00152 0.02937 0.02073 54 1PZ -0.25070 0.02722 0.01080 0.02787 0.00947 55 22 O 1S 0.06424 0.65821 -0.25114 0.08498 -0.02937 56 1PX -0.00236 -0.03720 0.01160 -0.00307 0.00313 57 1PY -0.00238 -0.01411 0.01226 -0.01767 0.04678 58 1PZ -0.03435 -0.33907 0.05135 -0.00635 -0.00972 6 7 8 9 10 O O O O O Eigenvalues -- -0.98997 -0.95062 -0.92423 -0.89102 -0.80327 1 1 C 1S 0.27414 -0.14134 0.40592 0.13850 -0.13067 2 1PX -0.03551 -0.00156 -0.06222 0.03936 0.11545 3 1PY 0.00552 -0.06289 0.08794 0.08942 0.21857 4 1PZ -0.05771 -0.03680 0.08275 0.17773 0.17325 5 2 C 1S -0.31436 -0.00413 -0.19715 0.33737 -0.02152 6 1PX -0.17327 -0.00705 0.01759 0.09475 -0.11038 7 1PY -0.06394 -0.01012 0.05009 0.00155 -0.00330 8 1PZ 0.00391 -0.03683 0.12323 0.11616 -0.18290 9 3 C 1S -0.32435 -0.03063 0.04620 0.14086 -0.20338 10 1PX 0.19667 0.01200 0.03297 -0.18514 0.07461 11 1PY 0.01621 -0.01240 0.09484 -0.13889 0.00930 12 1PZ 0.16345 0.01611 -0.03433 -0.00069 0.02976 13 4 O 1S -0.01139 -0.01944 0.14067 -0.21485 0.12712 14 1PX 0.23688 0.01083 -0.12009 0.06804 0.00793 15 1PY 0.27645 0.03805 -0.13391 0.07789 0.09617 16 1PZ -0.05679 -0.01904 0.04159 -0.00179 -0.10133 17 5 C 1S 0.08367 -0.22215 0.18646 0.14634 0.27577 18 1PX -0.04543 0.02167 -0.08125 -0.02538 -0.00715 19 1PY -0.08374 -0.09153 -0.23273 -0.15003 -0.02625 20 1PZ -0.05848 0.18959 -0.11040 -0.08417 -0.10484 21 6 O 1S -0.07460 -0.13004 -0.19607 -0.11141 -0.21588 22 1PX -0.01345 0.04000 -0.01733 -0.00366 -0.01542 23 1PY -0.02380 0.22484 -0.02364 -0.03444 -0.20742 24 1PZ -0.00125 -0.33377 -0.11101 -0.05901 0.07804 25 7 C 1S 0.41469 0.05203 -0.34202 0.37351 -0.09350 26 1PX -0.03324 0.00081 -0.03426 0.07582 -0.07209 27 1PY -0.00544 0.00858 -0.03761 0.07002 -0.02775 28 1PZ -0.02729 -0.00490 0.01161 0.00347 -0.04304 29 8 H 1S 0.17399 0.02459 -0.15671 0.18469 -0.06175 30 9 H 1S 0.16929 0.02086 -0.15391 0.17725 -0.06985 31 10 H 1S 0.19225 0.02877 -0.17164 0.19301 -0.03573 32 11 C 1S 0.00004 0.59454 0.20283 0.11018 0.12129 33 1PX -0.00899 0.00656 -0.01209 0.00170 0.01866 34 1PY -0.01241 0.05005 -0.00885 0.00062 -0.05374 35 1PZ -0.01983 -0.02629 -0.04970 -0.02679 -0.14766 36 12 H 1S -0.00412 0.29078 0.08985 0.05154 0.03717 37 13 H 1S -0.00113 0.26272 0.08885 0.05112 0.11248 38 14 H 1S 0.01783 0.26013 0.11386 0.04879 0.09473 39 15 C 1S 0.25262 0.03221 -0.00736 -0.32754 -0.26770 40 1PX -0.03546 0.03468 -0.16131 -0.03517 0.22636 41 1PY 0.01780 -0.00564 0.06153 0.03345 0.04214 42 1PZ 0.06486 -0.06062 0.14583 0.10979 -0.10302 43 16 H 1S 0.10746 0.02121 0.00832 -0.17455 -0.19448 44 17 C 1S -0.04391 0.09125 -0.33762 -0.17081 0.30989 45 1PX -0.16965 -0.01091 -0.03130 0.18319 0.12949 46 1PY -0.00139 0.00903 0.03394 -0.00509 0.02713 47 1PZ -0.04838 -0.02319 -0.01379 0.12153 -0.06896 48 18 H 1S -0.04236 0.05177 -0.15247 -0.08462 0.21745 49 19 H 1S 0.11434 -0.05426 0.19994 0.07589 -0.11226 50 20 H 1S -0.09417 -0.00878 -0.06758 0.17906 -0.05687 51 21 O 1S 0.18762 0.02656 -0.00915 -0.16004 0.20304 52 1PX 0.06731 0.00557 -0.00295 -0.07053 0.09067 53 1PY 0.01661 -0.00259 0.02347 -0.03710 -0.02039 54 1PZ 0.04366 0.00482 -0.01211 -0.01585 0.08073 55 22 O 1S -0.05669 0.29409 -0.13166 -0.13518 -0.23407 56 1PX -0.01462 0.00526 -0.03096 -0.01093 -0.01364 57 1PY -0.02367 -0.03733 -0.08269 -0.06038 -0.00967 58 1PZ -0.01340 0.04809 -0.04362 -0.04466 -0.15186 11 12 13 14 15 O O O O O Eigenvalues -- -0.77252 -0.72573 -0.66847 -0.64554 -0.63038 1 1 C 1S 0.11086 -0.18047 -0.01365 0.13972 -0.06655 2 1PX 0.02652 0.05428 0.18067 -0.27811 -0.00681 3 1PY -0.11782 -0.02848 -0.05780 -0.22617 -0.03579 4 1PZ 0.06070 -0.19483 -0.18593 -0.02321 0.12638 5 2 C 1S 0.24170 0.16384 0.03194 0.03783 0.05074 6 1PX -0.15428 0.05137 -0.27695 0.06140 -0.12322 7 1PY -0.16624 -0.08959 -0.01302 -0.04309 -0.28632 8 1PZ 0.03304 0.20812 -0.09166 -0.18789 0.05009 9 3 C 1S -0.25621 -0.01747 -0.08058 -0.05474 0.00474 10 1PX -0.02416 -0.13769 0.14005 0.06568 0.25899 11 1PY -0.10906 -0.14802 0.26472 -0.06764 -0.01288 12 1PZ 0.08343 0.08372 -0.04504 -0.18151 0.01300 13 4 O 1S 0.26976 0.13897 -0.11252 0.01585 -0.10998 14 1PX 0.06772 0.02398 -0.04237 -0.01680 0.39124 15 1PY 0.25085 0.20480 -0.17488 -0.18246 -0.04970 16 1PZ -0.19583 -0.12623 0.23566 -0.13941 0.12235 17 5 C 1S -0.14786 0.06355 -0.04356 -0.10645 0.05240 18 1PX 0.00110 0.09183 0.13505 -0.15714 -0.13677 19 1PY -0.09666 0.26046 0.10912 0.26198 0.01675 20 1PZ 0.04917 -0.01708 -0.03153 0.03088 0.08890 21 6 O 1S 0.16150 -0.15704 -0.04665 0.01409 0.02624 22 1PX 0.02496 0.00270 0.07361 -0.17211 -0.19450 23 1PY 0.18666 -0.24201 -0.09120 -0.05043 0.09835 24 1PZ -0.12023 0.23669 0.08005 0.27493 0.05624 25 7 C 1S -0.15073 -0.04972 0.01251 0.03112 -0.06837 26 1PX -0.18339 -0.13024 0.11107 0.14636 -0.05376 27 1PY -0.06177 -0.00512 -0.02393 -0.00677 -0.28920 28 1PZ -0.11020 -0.08979 0.17578 -0.05337 0.03610 29 8 H 1S -0.11728 -0.04818 0.06218 -0.03111 -0.13163 30 9 H 1S -0.14812 -0.09776 0.09888 0.08635 0.04627 31 10 H 1S -0.04984 0.01009 -0.08749 0.05747 -0.15440 32 11 C 1S -0.09313 0.13335 0.04699 0.07442 0.04562 33 1PX 0.00892 0.00563 0.03512 -0.09372 -0.19657 34 1PY 0.06024 -0.06213 -0.02386 0.02546 0.14405 35 1PZ 0.15724 -0.25257 -0.08504 -0.23433 -0.03926 36 12 H 1S -0.02232 0.04694 0.01417 0.07534 0.12510 37 13 H 1S -0.07861 0.12477 0.05060 0.02770 -0.13741 38 14 H 1S -0.11336 0.15201 0.03018 0.14312 0.08682 39 15 C 1S -0.17371 0.19193 -0.08541 -0.08035 -0.00916 40 1PX 0.03682 -0.13292 0.18213 -0.18138 0.07390 41 1PY -0.03041 -0.02393 0.05533 -0.01680 -0.11761 42 1PZ 0.16998 -0.05274 0.27431 0.16879 -0.10114 43 16 H 1S -0.15237 0.17671 -0.24331 -0.01117 0.01813 44 17 C 1S -0.06220 -0.22608 -0.10684 0.03517 0.03118 45 1PX 0.08639 -0.14144 -0.08556 0.28157 -0.09251 46 1PY -0.07152 -0.02679 -0.00645 -0.03608 -0.15355 47 1PZ 0.18990 0.10631 0.35570 0.00428 0.02404 48 18 H 1S -0.10151 -0.20545 -0.27430 0.10965 -0.04326 49 19 H 1S 0.09634 -0.16092 -0.12891 0.25005 0.02907 50 20 H 1S 0.21871 0.17834 0.01685 -0.03099 0.19845 51 21 O 1S 0.22489 0.00465 0.07645 0.14574 -0.23732 52 1PX 0.06385 -0.08585 0.16856 0.19893 -0.01953 53 1PY -0.10213 -0.09915 0.17901 -0.10421 0.08141 54 1PZ 0.14919 0.06149 0.03368 0.00713 -0.27587 55 22 O 1S 0.11504 -0.07426 0.06464 0.05128 -0.14044 56 1PX 0.00664 0.05131 0.10747 -0.12373 -0.13644 57 1PY -0.05651 0.15792 0.08875 0.20019 -0.00086 58 1PZ 0.09860 -0.08377 0.04689 0.09095 -0.14355 16 17 18 19 20 O O O O O Eigenvalues -- -0.61671 -0.61509 -0.60670 -0.58696 -0.55258 1 1 C 1S 0.11188 0.08774 0.07101 0.00150 0.04046 2 1PX -0.01286 -0.13092 -0.00273 0.07753 0.01553 3 1PY 0.02209 -0.22780 -0.12674 0.03515 -0.09002 4 1PZ -0.14152 0.11290 -0.01140 -0.13685 0.21862 5 2 C 1S -0.10912 -0.02384 -0.07106 -0.09999 -0.08164 6 1PX 0.02897 -0.04947 0.00872 0.04132 -0.06964 7 1PY 0.09802 -0.01094 -0.00552 0.23692 -0.17118 8 1PZ -0.04850 0.03010 -0.02669 -0.09809 0.34960 9 3 C 1S 0.10255 0.01546 0.03849 0.07806 0.00707 10 1PX 0.04784 -0.09483 0.15452 -0.06459 -0.00349 11 1PY -0.09866 0.18459 -0.14306 -0.07832 0.06365 12 1PZ 0.15502 0.22833 -0.06679 0.02176 0.03405 13 4 O 1S -0.03442 -0.03482 -0.01763 0.05493 0.09973 14 1PX 0.19734 -0.13053 0.19468 -0.09078 -0.22246 15 1PY 0.20614 0.27899 -0.10245 0.01870 -0.17386 16 1PZ -0.01692 0.28544 -0.18419 -0.16607 -0.13318 17 5 C 1S -0.10148 -0.04464 0.00420 0.02981 -0.05550 18 1PX -0.05027 0.04217 0.28210 -0.09224 -0.06812 19 1PY 0.08220 0.10809 0.00385 0.00480 0.02221 20 1PZ -0.15131 0.10452 0.04886 0.14899 -0.05561 21 6 O 1S -0.04856 0.07415 0.02310 0.08825 0.04556 22 1PX -0.09187 0.10839 0.43647 -0.14759 -0.03387 23 1PY -0.18005 0.10657 0.02778 0.30506 -0.02990 24 1PZ -0.00911 0.24448 0.09483 0.16796 0.12125 25 7 C 1S -0.04638 -0.01978 -0.01752 0.01530 0.01712 26 1PX -0.19576 -0.23278 0.07518 0.00967 0.23934 27 1PY -0.07419 0.13459 -0.15252 0.13008 0.11073 28 1PZ -0.09698 0.21309 -0.18528 -0.19636 -0.15431 29 8 H 1S -0.07509 0.18077 -0.17181 -0.03452 -0.05569 30 9 H 1S -0.11671 -0.14734 0.05779 -0.06998 0.07193 31 10 H 1S -0.01034 -0.11117 0.05830 0.16923 0.16829 32 11 C 1S -0.00779 0.04244 0.02517 0.00020 0.01014 33 1PX -0.07402 0.15341 0.40488 -0.11725 0.05229 34 1PY -0.18855 0.15020 0.07120 0.33717 -0.05284 35 1PZ -0.05517 -0.13933 -0.02258 -0.04415 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0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 H 1S 0.84725 32 11 C 1S 0.00000 1.10651 33 1PX 0.00000 0.00000 1.14561 34 1PY 0.00000 0.00000 0.00000 1.15202 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.78413 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.02419 42 1PZ 0.00000 0.99519 43 16 H 1S 0.00000 0.00000 0.82996 44 17 C 1S 0.00000 0.00000 0.00000 1.11346 45 1PX 0.00000 0.00000 0.00000 0.00000 0.99274 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 0.95538 47 1PZ 0.00000 1.02161 48 18 H 1S 0.00000 0.00000 0.82964 49 19 H 1S 0.00000 0.00000 0.00000 0.81787 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.79893 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85175 52 1PX 0.00000 1.52395 53 1PY 0.00000 0.00000 1.68875 54 1PZ 0.00000 0.00000 0.00000 1.41246 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85520 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PX 1.52816 57 1PY 0.00000 1.81246 58 1PZ 0.00000 0.00000 1.26628 Gross orbital populations: 1 1 1 C 1S 1.15331 2 1PX 1.01052 3 1PY 1.03461 4 1PZ 1.02640 5 2 C 1S 1.15455 6 1PX 0.97628 7 1PY 1.08394 8 1PZ 1.02843 9 3 C 1S 1.09305 10 1PX 0.81498 11 1PY 0.74671 12 1PZ 0.73943 13 4 O 1S 1.85009 14 1PX 1.51141 15 1PY 1.47832 16 1PZ 1.60589 17 5 C 1S 1.08729 18 1PX 0.69590 19 1PY 0.79242 20 1PZ 0.80788 21 6 O 1S 1.84089 22 1PX 1.83025 23 1PY 1.43028 24 1PZ 1.30309 25 7 C 1S 1.10565 26 1PX 0.91531 27 1PY 1.00951 28 1PZ 1.14592 29 8 H 1S 0.84616 30 9 H 1S 0.84425 31 10 H 1S 0.84725 32 11 C 1S 1.10651 33 1PX 1.14561 34 1PY 1.15202 35 1PZ 0.78413 36 12 H 1S 0.83743 37 13 H 1S 0.84184 38 14 H 1S 0.86296 39 15 C 1S 1.11047 40 1PX 1.03111 41 1PY 1.02419 42 1PZ 0.99519 43 16 H 1S 0.82996 44 17 C 1S 1.11346 45 1PX 0.99274 46 1PY 0.95538 47 1PZ 1.02161 48 18 H 1S 0.82964 49 19 H 1S 0.81787 50 20 H 1S 0.79893 51 21 O 1S 1.85175 52 1PX 1.52395 53 1PY 1.68875 54 1PZ 1.41246 55 22 O 1S 1.85520 56 1PX 1.52816 57 1PY 1.81246 58 1PZ 1.26628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.224839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243194 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.394169 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.445706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.383488 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.404510 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846155 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847252 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.188276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.160961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829959 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.083188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829645 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 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 0.817871 0.000000 0.000000 0.000000 20 H 0.000000 0.798927 0.000000 0.000000 21 O 0.000000 0.000000 6.476911 0.000000 22 O 0.000000 0.000000 0.000000 6.462098 Mulliken charges: 1 1 C -0.224839 2 C -0.243194 3 C 0.605831 4 O -0.445706 5 C 0.616512 6 O -0.404510 7 C -0.176386 8 H 0.153845 9 H 0.155755 10 H 0.152748 11 C -0.188276 12 H 0.162573 13 H 0.158163 14 H 0.137045 15 C -0.160961 16 H 0.170041 17 C -0.083188 18 H 0.170355 19 H 0.182129 20 H 0.201073 21 O -0.476911 22 O -0.462098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042709 2 C -0.042121 3 C 0.605831 4 O -0.445706 5 C 0.616512 6 O -0.404510 7 C 0.285961 11 C 0.269505 15 C 0.009080 17 C 0.087167 21 O -0.476911 22 O -0.462098 APT charges: 1 1 C -0.224839 2 C -0.243194 3 C 0.605831 4 O -0.445706 5 C 0.616512 6 O -0.404510 7 C -0.176386 8 H 0.153845 9 H 0.155755 10 H 0.152748 11 C -0.188276 12 H 0.162573 13 H 0.158163 14 H 0.137045 15 C -0.160961 16 H 0.170041 17 C -0.083188 18 H 0.170355 19 H 0.182129 20 H 0.201073 21 O -0.476911 22 O -0.462098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042709 2 C -0.042121 3 C 0.605831 4 O -0.445706 5 C 0.616512 6 O -0.404510 7 C 0.285961 11 C 0.269505 15 C 0.009080 17 C 0.087167 21 O -0.476911 22 O -0.462098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1365 Y= -0.6326 Z= -5.9774 Tot= 6.1173 N-N= 4.347702421123D+02 E-N=-7.844885729294D+02 KE=-3.975625019610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189062 -0.976454 2 O -1.181177 -0.980325 3 O -1.144505 -1.033820 4 O -1.125144 -0.924043 5 O -1.112568 -1.003335 6 O -0.989972 -0.932046 7 O -0.950618 -0.897666 8 O -0.924226 -0.892785 9 O -0.891022 -0.861645 10 O -0.803270 -0.744287 11 O -0.772516 -0.694576 12 O -0.725726 -0.655533 13 O -0.668466 -0.597112 14 O -0.645536 -0.558820 15 O -0.630384 -0.536656 16 O -0.616711 -0.512230 17 O -0.615086 -0.531189 18 O -0.606698 -0.515884 19 O -0.586959 -0.524329 20 O -0.552583 -0.487565 21 O -0.541596 -0.480641 22 O -0.533820 -0.472865 23 O -0.530310 -0.463647 24 O -0.520131 -0.456826 25 O -0.510955 -0.461366 26 O -0.489334 -0.411063 27 O -0.484658 -0.396561 28 O -0.428956 -0.315145 29 O -0.422559 -0.295805 30 O -0.414118 -0.282551 31 O -0.407000 -0.269025 32 O -0.386596 -0.370491 33 O -0.384475 -0.341838 34 V -0.060045 -0.306176 35 V -0.011459 -0.285560 36 V 0.027943 -0.215567 37 V 0.034897 -0.211743 38 V 0.038303 -0.197828 39 V 0.040915 -0.194823 40 V 0.090811 -0.208922 41 V 0.102151 -0.183695 42 V 0.119495 -0.161675 43 V 0.121676 -0.140657 44 V 0.124775 -0.180105 45 V 0.142348 -0.120326 46 V 0.161728 -0.161883 47 V 0.168170 -0.121141 48 V 0.171946 -0.148783 49 V 0.177683 -0.254416 50 V 0.179394 -0.260690 51 V 0.182712 -0.247805 52 V 0.186276 -0.246158 53 V 0.188348 -0.246483 54 V 0.189178 -0.248607 55 V 0.190069 -0.230383 56 V 0.194921 -0.252357 57 V 0.201311 -0.268731 58 V 0.204396 -0.273569 Total kinetic energy from orbitals=-3.975625019610D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.778 1.072 46.511 6.047 -9.792 82.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002175 -0.000000347 0.000000671 2 6 0.000000557 0.000003939 0.000001417 3 6 -0.000000479 -0.000002252 0.000000565 4 8 0.000000369 0.000000269 0.000001751 5 6 0.000002340 -0.000001130 0.000001886 6 8 -0.000001770 -0.000000364 -0.000001011 7 6 0.000000429 0.000000548 -0.000001023 8 1 0.000000008 -0.000000025 -0.000000139 9 1 -0.000000622 -0.000000134 0.000000021 10 1 0.000000654 0.000000208 0.000000145 11 6 0.000001313 0.000000712 0.000000364 12 1 0.000000508 -0.000000040 -0.000000158 13 1 -0.000000733 0.000000437 -0.000000833 14 1 -0.000000594 0.000000268 -0.000000114 15 6 -0.000003450 0.000005317 -0.000000789 16 1 -0.000000227 -0.000000858 0.000000700 17 6 -0.000000066 -0.000013397 -0.000004252 18 1 0.000001675 0.000006107 0.000001945 19 1 0.000001358 -0.000001058 0.000000875 20 1 -0.000001375 0.000001201 0.000000257 21 8 -0.000000933 0.000000484 -0.000000838 22 8 -0.000001136 0.000000115 -0.000001440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013397 RMS 0.000002301 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 0.1751 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817499 -0.869078 0.182350 2 6 0 0.229938 -1.392918 -0.141435 3 6 0 1.491499 -0.702471 0.215838 4 8 0 1.695491 0.355866 -0.649877 5 6 0 -1.414554 0.375549 0.890994 6 8 0 -1.294560 1.596405 0.262499 7 6 0 2.863544 1.183982 -0.399764 8 1 0 2.619335 1.878178 0.411872 9 1 0 3.726247 0.563219 -0.132577 10 1 0 3.008609 1.700688 -1.352973 11 6 0 -1.223372 1.728475 -1.171762 12 1 0 -1.279475 2.818553 -1.301499 13 1 0 -0.252333 1.345549 -1.514249 14 1 0 -2.066009 1.235294 -1.660986 15 6 0 -1.709071 -1.222928 -1.182675 16 1 0 -2.522874 -1.537627 -1.814662 17 6 0 -0.339982 -1.264285 -1.430163 18 1 0 0.199713 -1.125216 -2.352812 19 1 0 -2.535406 -1.432852 0.800566 20 1 0 -0.008528 -2.222425 0.536139 21 8 0 2.269311 -0.966860 1.098849 22 8 0 -1.286192 0.434759 2.094805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138046 0.000000 3 C 3.313359 1.481856 0.000000 4 O 3.812372 2.337649 1.382444 0.000000 5 C 1.487830 2.626355 3.172241 3.470886 0.000000 6 O 2.521606 3.379838 3.612359 3.363298 1.378366 7 C 5.144519 3.693647 2.412505 1.453507 4.541117 8 H 5.223560 4.088451 2.823152 2.073218 4.331248 9 H 5.734437 4.006336 2.591807 2.105841 5.245070 10 H 5.679105 4.331193 3.246223 2.006781 5.133786 11 C 2.988961 3.593992 3.899418 3.267443 2.474252 12 H 4.011222 4.621748 4.730562 3.916613 3.285352 13 H 3.198869 3.101032 3.198209 2.349602 2.841981 14 H 2.808563 3.806298 4.464669 3.993071 2.770588 15 C 1.414305 2.207449 3.531340 3.790449 2.634763 16 H 2.220939 3.224686 4.575544 4.768295 3.494165 17 C 2.222485 1.414983 2.525724 2.716043 3.038344 18 H 3.249892 2.227727 2.906095 2.707571 3.921790 19 H 1.102463 2.921659 4.134166 4.817031 2.129507 20 H 2.286720 1.097294 2.159383 3.310271 2.975282 21 O 4.189456 2.424638 1.206068 2.266476 3.926338 22 O 2.374818 3.261874 3.541099 4.053386 1.212082 6 7 8 9 10 6 O 0.000000 7 C 4.230664 0.000000 8 H 3.926866 1.095581 0.000000 9 H 5.141213 1.095898 1.802997 0.000000 10 H 4.597596 1.093909 1.815962 1.816097 0.000000 11 C 1.442087 4.194680 4.158931 5.190035 4.235950 12 H 1.984934 4.544178 4.361269 5.613392 4.431697 13 H 2.075091 3.313136 3.498587 4.283709 3.284186 14 H 2.103647 5.088596 5.163573 6.028097 5.105214 15 C 3.195150 5.226373 5.558285 5.816847 5.552750 16 H 3.955440 6.198596 6.562582 6.804004 6.426285 17 C 3.458305 4.161528 4.693157 4.643030 4.473264 18 H 4.059548 4.030235 4.745358 4.496298 4.107957 19 H 3.317471 6.118601 6.138840 6.638024 6.722567 20 H 4.038839 4.552837 4.871965 4.706967 5.297422 21 O 4.468891 2.687950 2.947659 2.445448 3.697811 22 O 2.169525 4.899441 4.490976 5.486555 5.651112 11 12 13 14 15 11 C 0.000000 12 H 1.099203 0.000000 13 H 1.098566 1.808321 0.000000 14 H 1.092065 1.804044 1.822940 0.000000 15 C 2.991121 4.065985 2.971380 2.529632 0.000000 16 H 3.573436 4.559131 3.682160 2.814503 1.077366 17 C 3.131096 4.191511 2.612659 3.046366 1.391892 18 H 3.400530 4.341264 2.648058 3.344268 2.241032 19 H 3.950380 4.906168 4.276717 3.660406 2.158737 20 H 4.472403 5.513953 4.122374 4.584365 2.616326 21 O 4.961788 5.717071 4.305137 5.591169 4.593304 22 O 3.513988 4.149386 3.863118 3.918538 3.697110 16 17 18 19 20 16 H 0.000000 17 C 2.233286 0.000000 18 H 2.805738 1.077911 0.000000 19 H 2.617357 3.134399 4.185608 0.000000 20 H 3.509580 2.212292 3.097300 2.660538 0.000000 21 O 5.637318 3.645926 4.027688 4.836468 2.661134 22 O 4.550123 4.025849 4.941936 2.592982 3.335040 21 22 21 O 0.000000 22 O 3.949439 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): 1.2473503 0.7651742 0.7273364 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 434.7174759864 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.009337 0.033651 -0.087152 Rot= 1.000000 0.000046 0.000028 0.000034 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) = -0.139188292772 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9965 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=1.50D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=3.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.97D-04 Max=7.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.57D-04 Max=2.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.34D-05 Max=3.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.50D-06 Max=6.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.29D-06 Max=1.56D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.06D-07 Max=5.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.32D-08 Max=1.06D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.18D-08 Max=1.08D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.10D-09 Max=1.45D-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 -0.006431744 0.001697946 -0.001468417 2 6 0.003647827 -0.001217966 -0.002465595 3 6 0.001709294 -0.000890689 -0.000832355 4 8 0.000403813 0.000188748 -0.000050060 5 6 0.000188731 -0.000855010 0.000014765 6 8 0.000077228 -0.000454047 -0.000019811 7 6 0.000078942 0.000207793 0.000003801 8 1 0.000005037 0.000012860 0.000003603 9 1 0.000010234 0.000022379 0.000003520 10 1 0.000014202 0.000023371 0.000005145 11 6 0.000032140 -0.000058650 0.000056293 12 1 -0.000004395 -0.000003909 0.000012219 13 1 0.000006981 0.000016142 -0.000003058 14 1 0.000006952 -0.000002297 -0.000005236 15 6 -0.001098818 -0.000987951 0.002518886 16 1 0.000203215 -0.000608144 0.000184089 17 6 0.001715071 0.001110223 0.001685852 18 1 -0.000110916 0.000539377 0.000109915 19 1 -0.000926646 0.000626279 -0.000288938 20 1 -0.000352608 0.000780177 0.000264915 21 8 0.000592939 0.000179157 0.000458592 22 8 0.000232519 -0.000325788 -0.000188125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431744 RMS 0.001181649 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 = 0.000000659 at pt 1 Maximum DWI gradient std dev = 0.020284484 at pt 27 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17506 NET REACTION COORDINATE UP TO THIS POINT = 0.17506 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832992 -0.864846 0.178790 2 6 0 0.238919 -1.395529 -0.147635 3 6 0 1.495612 -0.704586 0.213764 4 8 0 1.696227 0.356195 -0.649960 5 6 0 -1.414079 0.373553 0.890999 6 8 0 -1.294429 1.595577 0.262468 7 6 0 2.863733 1.184487 -0.399755 8 1 0 2.619464 1.878552 0.411979 9 1 0 3.726556 0.563873 -0.132473 10 1 0 3.009010 1.701364 -1.352825 11 6 0 -1.223299 1.728330 -1.171618 12 1 0 -1.279598 2.818442 -1.301113 13 1 0 -0.252127 1.345982 -1.514320 14 1 0 -2.065818 1.235217 -1.661154 15 6 0 -1.711377 -1.225328 -1.176657 16 1 0 -2.518507 -1.555815 -1.810326 17 6 0 -0.336107 -1.261598 -1.426001 18 1 0 0.197240 -1.109508 -2.350843 19 1 0 -2.563433 -1.415916 0.793447 20 1 0 -0.020259 -2.204464 0.547204 21 8 0 2.270411 -0.966547 1.099704 22 8 0 -1.285775 0.434164 2.094510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163560 0.000000 3 C 3.332643 1.478949 0.000000 4 O 3.825331 2.333370 1.382578 0.000000 5 C 1.488745 2.634543 3.176056 3.471147 0.000000 6 O 2.520066 3.386157 3.616276 3.363423 1.379388 7 C 5.156909 3.689133 2.411796 1.453183 4.541293 8 H 5.234977 4.086536 2.823994 2.073078 4.331739 9 H 5.748626 4.000387 2.589591 2.105507 5.244983 10 H 5.690014 4.326273 3.245485 2.006713 5.134350 11 C 2.986619 3.597933 3.902671 3.267800 2.475118 12 H 4.007864 4.625361 4.733748 3.916911 3.286476 13 H 3.202111 3.102392 3.200890 2.350081 2.842765 14 H 2.801761 3.810955 4.467878 3.993517 2.771410 15 C 1.407826 2.211676 3.534009 3.793467 2.630591 16 H 2.214487 3.223915 4.575443 4.771396 3.498482 17 C 2.230120 1.408124 2.520771 2.711065 3.033848 18 H 3.252806 2.222087 2.902919 2.699676 3.912206 19 H 1.102282 2.956218 4.161474 4.834098 2.129020 20 H 2.283924 1.097428 2.158397 3.307038 2.950780 21 O 4.206703 2.422157 1.205747 2.267301 3.926181 22 O 2.378415 3.271037 3.545429 4.053459 1.211847 6 7 8 9 10 6 O 0.000000 7 C 4.230585 0.000000 8 H 3.926957 1.095586 0.000000 9 H 5.141078 1.095931 1.802904 0.000000 10 H 4.597820 1.093896 1.815950 1.816044 0.000000 11 C 1.441973 4.194684 4.158988 5.190072 4.236272 12 H 1.985045 4.544166 4.361280 5.613410 4.432008 13 H 2.075010 3.313144 3.498614 4.283820 3.284416 14 H 2.103621 5.088632 5.163684 6.028198 5.105510 15 C 3.194124 5.228998 5.560039 5.819165 5.556853 16 H 3.965616 6.202215 6.567516 6.805078 6.432104 17 C 3.454382 4.156379 4.687656 4.637972 4.469262 18 H 4.046227 4.022355 4.735912 4.491930 4.099157 19 H 3.310800 6.135141 6.153167 6.658893 6.736173 20 H 4.018071 4.549630 4.863892 4.707894 5.295476 21 O 4.469176 2.688374 2.947777 2.445567 3.698401 22 O 2.169178 4.899261 4.490886 5.486322 5.651114 11 12 13 14 15 11 C 0.000000 12 H 1.099219 0.000000 13 H 1.098549 1.808119 0.000000 14 H 1.092082 1.803988 1.822993 0.000000 15 C 2.993717 4.068661 2.975746 2.532715 0.000000 16 H 3.587634 4.574748 3.693849 2.831438 1.078061 17 C 3.129136 4.189570 2.610426 3.046520 1.398162 18 H 3.385532 4.325711 2.632704 3.330891 2.243869 19 H 3.942553 4.895427 4.277383 3.647080 2.154909 20 H 4.457413 5.498345 4.112093 4.570838 2.605818 21 O 4.962588 5.717747 4.306287 5.592225 4.593847 22 O 3.513739 4.149106 3.863094 3.918567 3.692639 16 17 18 19 20 16 H 0.000000 17 C 2.235428 0.000000 18 H 2.804752 1.078389 0.000000 19 H 2.607915 3.148134 4.195445 0.000000 20 H 3.495703 2.209592 3.105626 2.673982 0.000000 21 O 5.634647 3.641453 4.027995 4.864337 2.661741 22 O 4.552734 4.021378 4.933905 2.597686 3.310293 21 22 21 O 0.000000 22 O 3.949441 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): 1.2488230 0.7641981 0.7263009 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 434.6669097495 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000390 0.000367 0.000115 Rot= 1.000000 0.000046 0.000029 0.000034 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) = -0.140010153158 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9965 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=1.50D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=3.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.97D-04 Max=7.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.55D-04 Max=2.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.22D-05 Max=3.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.99D-06 Max=5.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.85D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.71D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=6.72D-08 Max=1.04D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.20D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.40D-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 -0.012342144 0.003406710 -0.002797261 2 6 0.007044536 -0.002222050 -0.004748956 3 6 0.003337044 -0.001708936 -0.001640115 4 8 0.000796736 0.000352557 -0.000095638 5 6 0.000278509 -0.001599493 0.000021216 6 8 0.000151899 -0.000900082 -0.000026799 7 6 0.000154819 0.000410862 0.000010202 8 1 0.000008965 0.000025629 0.000007347 9 1 0.000021921 0.000045412 0.000006751 10 1 0.000026403 0.000045977 0.000009827 11 6 0.000056299 -0.000118976 0.000114638 12 1 -0.000008918 -0.000007708 0.000026312 13 1 0.000014423 0.000029747 -0.000003525 14 1 0.000013820 -0.000004696 -0.000010900 15 6 -0.001928789 -0.001979784 0.004772122 16 1 0.000352075 -0.001196105 0.000329045 17 6 0.003111551 0.002169156 0.003212673 18 1 -0.000200297 0.001031229 0.000171547 19 1 -0.001836205 0.001194418 -0.000534426 20 1 -0.000698121 0.001340274 0.000604135 21 8 0.001181084 0.000339460 0.000906453 22 8 0.000464391 -0.000653600 -0.000334649 ------------------------------------------------------------------- Cartesian Forces: Max 0.012342144 RMS 0.002265778 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 = 0.000001542 at pt 18 Maximum DWI gradient std dev = 0.011281818 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 0.35007 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848458 -0.860471 0.175213 2 6 0 0.247792 -1.398180 -0.153701 3 6 0 1.499837 -0.706731 0.211673 4 8 0 1.696992 0.356520 -0.650049 5 6 0 -1.413792 0.371575 0.891034 6 8 0 -1.294282 1.594715 0.262445 7 6 0 2.863933 1.185015 -0.399742 8 1 0 2.619593 1.878944 0.412092 9 1 0 3.726897 0.564575 -0.132373 10 1 0 3.009408 1.702067 -1.352673 11 6 0 -1.223230 1.728177 -1.171469 12 1 0 -1.279732 2.818326 -1.300700 13 1 0 -0.251909 1.346428 -1.514367 14 1 0 -2.065620 1.235146 -1.661329 15 6 0 -1.713716 -1.227837 -1.170631 16 1 0 -2.513895 -1.574073 -1.805844 17 6 0 -0.332264 -1.258875 -1.421926 18 1 0 0.194538 -1.093999 -2.348831 19 1 0 -2.591687 -1.398351 0.785875 20 1 0 -0.031171 -2.186303 0.557643 21 8 0 2.271556 -0.966228 1.100574 22 8 0 -1.285325 0.433531 2.094203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188968 0.000000 3 C 3.352021 1.476217 0.000000 4 O 3.838273 2.329273 1.382728 0.000000 5 C 1.489722 2.642796 3.180174 3.471619 0.000000 6 O 2.518463 3.392432 3.620267 3.363553 1.380390 7 C 5.169257 3.684783 2.411076 1.452863 4.541665 8 H 5.246331 4.084741 2.824843 2.072948 4.332406 9 H 5.762807 3.994625 2.587350 2.105182 5.245121 10 H 5.700868 4.321526 3.244733 2.006642 5.135088 11 C 2.984218 3.601926 3.906015 3.268182 2.476006 12 H 4.004412 4.629024 4.737014 3.917234 3.287593 13 H 3.205316 3.103866 3.203636 2.350569 2.843636 14 H 2.794934 3.815655 4.471186 3.993985 2.772218 15 C 1.401574 2.216005 3.536840 3.796593 2.626506 16 H 2.208308 3.222953 4.575227 4.774371 3.502702 17 C 2.237951 1.401522 2.515969 2.706136 3.029497 18 H 3.255636 2.216744 2.899994 2.692069 3.902738 19 H 1.102094 2.990894 4.189106 4.851207 2.128645 20 H 2.281801 1.097711 2.157039 3.303183 2.926693 21 O 4.223978 2.419795 1.205418 2.268142 3.926247 22 O 2.382033 3.280044 3.549823 4.053525 1.211593 6 7 8 9 10 6 O 0.000000 7 C 4.230497 0.000000 8 H 3.927035 1.095589 0.000000 9 H 5.140944 1.095964 1.802812 0.000000 10 H 4.598030 1.093884 1.815939 1.815988 0.000000 11 C 1.441864 4.194698 4.159049 5.190130 4.236595 12 H 1.985160 4.544160 4.361288 5.613440 4.432319 13 H 2.074910 3.313142 3.498619 4.283934 3.284632 14 H 2.103606 5.088675 5.163794 6.028318 5.105800 15 C 3.193185 5.231729 5.561894 5.821596 5.561058 16 H 3.975738 6.205701 6.572310 6.806012 6.437804 17 C 3.450443 4.151280 4.682199 4.633001 4.465281 18 H 4.032931 4.014788 4.726731 4.487885 4.090698 19 H 3.303888 6.151687 6.167480 6.679877 6.749684 20 H 3.997335 4.545768 4.855304 4.708134 5.292811 21 O 4.469462 2.688811 2.947905 2.445717 3.699006 22 O 2.168816 4.899065 4.490779 5.486090 5.651094 11 12 13 14 15 11 C 0.000000 12 H 1.099235 0.000000 13 H 1.098534 1.807916 0.000000 14 H 1.092091 1.803922 1.823055 0.000000 15 C 2.996430 4.071449 2.980247 2.535923 0.000000 16 H 3.601819 4.590370 3.705518 2.848428 1.078731 17 C 3.127144 4.187596 2.608180 3.046634 1.404465 18 H 3.370597 4.310260 2.617504 3.317513 2.246664 19 H 3.934342 4.884198 4.277789 3.633298 2.151238 20 H 4.442296 5.482578 4.101480 4.557316 2.595486 21 O 4.963419 5.718445 4.307454 5.593322 4.594475 22 O 3.513485 4.148813 3.863043 3.918605 3.688198 16 17 18 19 20 16 H 0.000000 17 C 2.237467 0.000000 18 H 2.803732 1.078822 0.000000 19 H 2.598834 3.162093 4.205004 0.000000 20 H 3.482070 2.206688 3.113144 2.688717 0.000000 21 O 5.631809 3.637103 4.028489 4.892534 2.661937 22 O 4.555241 4.016930 4.925839 2.602709 3.285948 21 22 21 O 0.000000 22 O 3.949434 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): 1.2502882 0.7631939 0.7252405 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 434.6136401197 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000383 0.000373 0.000106 Rot= 1.000000 0.000045 0.000029 0.000034 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) = -0.141313198118 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9964 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=1.49D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=3.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=8.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=2.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.12D-05 Max=3.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.88D-06 Max=4.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.90D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.34D-07 Max=3.74D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=6.03D-08 Max=9.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=7.84D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.12D-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 -0.017423999 0.005020258 -0.003968740 2 6 0.009869215 -0.003101301 -0.006591209 3 6 0.004855965 -0.002446035 -0.002356108 4 8 0.001178979 0.000489532 -0.000139303 5 6 0.000169844 -0.002225537 0.000051013 6 8 0.000238603 -0.001330178 -0.000025720 7 6 0.000234524 0.000612614 0.000017997 8 1 0.000012123 0.000038222 0.000010813 9 1 0.000034101 0.000069276 0.000009350 10 1 0.000038115 0.000068365 0.000014369 11 6 0.000075555 -0.000176614 0.000170470 12 1 -0.000012926 -0.000011316 0.000040523 13 1 0.000020867 0.000043187 -0.000003701 14 1 0.000019368 -0.000005663 -0.000016483 15 6 -0.002667393 -0.002931323 0.006730534 16 1 0.000494946 -0.001710170 0.000463529 17 6 0.004263583 0.003096313 0.004457965 18 1 -0.000290537 0.001450382 0.000227501 19 1 -0.002641226 0.001730048 -0.000778407 20 1 -0.000931618 0.001824739 0.000851377 21 8 0.001754777 0.000486021 0.001316448 22 8 0.000707132 -0.000990818 -0.000482217 ------------------------------------------------------------------- Cartesian Forces: Max 0.017423999 RMS 0.003199515 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 = 0.000001941 at pt 14 Maximum DWI gradient std dev = 0.006598733 at pt 16 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.52509 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863926 -0.855910 0.171636 2 6 0 0.256544 -1.400852 -0.159583 3 6 0 1.504212 -0.708912 0.209554 4 8 0 1.697800 0.356842 -0.650143 5 6 0 -1.413741 0.369626 0.891092 6 8 0 -1.294113 1.593810 0.262431 7 6 0 2.864151 1.185577 -0.399725 8 1 0 2.619717 1.879361 0.412210 9 1 0 3.727278 0.565342 -0.132274 10 1 0 3.009817 1.702813 -1.352515 11 6 0 -1.223165 1.728016 -1.171313 12 1 0 -1.279872 2.818206 -1.300251 13 1 0 -0.251683 1.346890 -1.514400 14 1 0 -2.065420 1.235088 -1.661512 15 6 0 -1.716045 -1.230487 -1.164623 16 1 0 -2.509025 -1.592419 -1.801214 17 6 0 -0.328528 -1.256116 -1.417953 18 1 0 0.191586 -1.078642 -2.346767 19 1 0 -2.620236 -1.380091 0.777806 20 1 0 -0.041105 -2.168174 0.567368 21 8 0 2.272766 -0.965903 1.101468 22 8 0 -1.284835 0.432844 2.093878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214286 0.000000 3 C 3.371557 1.473674 0.000000 4 O 3.851231 2.325372 1.382890 0.000000 5 C 1.490712 2.651106 3.184680 3.472356 0.000000 6 O 2.516755 3.398622 3.624355 3.363692 1.381359 7 C 5.181586 3.680611 2.410341 1.452545 4.542284 8 H 5.257627 4.083054 2.825700 2.072822 4.333291 9 H 5.777013 3.989067 2.585071 2.104862 5.245537 10 H 5.711695 4.316982 3.243967 2.006577 5.136051 11 C 2.981738 3.605961 3.909475 3.268604 2.476905 12 H 4.000838 4.632726 4.740379 3.917586 3.288686 13 H 3.208485 3.105465 3.206479 2.351089 2.844612 14 H 2.788065 3.820405 4.474628 3.994497 2.772995 15 C 1.395623 2.220415 3.539839 3.799821 2.622539 16 H 2.202439 3.221805 4.574914 4.777233 3.506819 17 C 2.245975 1.395262 2.511404 2.701328 3.025296 18 H 3.258388 2.211745 2.897320 2.684739 3.893364 19 H 1.101913 3.025722 4.217163 4.868409 2.128374 20 H 2.280640 1.098105 2.155337 3.298761 2.903335 21 O 4.241333 2.417556 1.205085 2.269004 3.926605 22 O 2.385634 3.288826 3.554303 4.053584 1.211325 6 7 8 9 10 6 O 0.000000 7 C 4.230398 0.000000 8 H 3.927090 1.095593 0.000000 9 H 5.140809 1.095997 1.802721 0.000000 10 H 4.598233 1.093874 1.815930 1.815924 0.000000 11 C 1.441758 4.194728 4.159109 5.190212 4.236933 12 H 1.985277 4.544156 4.361277 5.613477 4.432636 13 H 2.074791 3.313147 3.498612 4.284066 3.284854 14 H 2.103605 5.088736 5.163905 6.028473 5.106101 15 C 3.192360 5.234561 5.563847 5.824132 5.565368 16 H 3.985812 6.209062 6.576967 6.806818 6.443407 17 C 3.446466 4.146306 4.676843 4.628201 4.461400 18 H 4.019604 4.007526 4.717791 4.484170 4.082579 19 H 3.296711 6.168285 6.181812 6.701037 6.763140 20 H 3.976876 4.541302 4.846296 4.707687 5.289481 21 O 4.469758 2.689272 2.948047 2.445902 3.699638 22 O 2.168438 4.898852 4.490651 5.485854 5.651060 11 12 13 14 15 11 C 0.000000 12 H 1.099252 0.000000 13 H 1.098519 1.807706 0.000000 14 H 1.092093 1.803845 1.823125 0.000000 15 C 2.999286 4.074378 2.984891 2.539296 0.000000 16 H 3.616006 4.606017 3.717175 2.865501 1.079379 17 C 3.125101 4.185572 2.605926 3.046673 1.410687 18 H 3.355674 4.294859 2.602408 3.304088 2.249351 19 H 3.925711 4.872433 4.277930 3.619013 2.147783 20 H 4.427254 5.466858 4.090694 4.544002 2.585436 21 O 4.964299 5.719176 4.308668 5.594486 4.595192 22 O 3.513224 4.148504 3.862972 3.918656 3.683808 16 17 18 19 20 16 H 0.000000 17 C 2.239320 0.000000 18 H 2.802658 1.079218 0.000000 19 H 2.590135 3.176264 4.214282 0.000000 20 H 3.468762 2.203625 3.119841 2.705047 0.000000 21 O 5.628820 3.632966 4.029187 4.921156 2.661713 22 O 4.557639 4.012489 4.917697 2.608079 3.262268 21 22 21 O 0.000000 22 O 3.949417 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): 1.2517427 0.7621545 0.7241495 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 434.5566147686 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000376 0.000379 0.000096 Rot= 1.000000 0.000044 0.000029 0.000033 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) = -0.143019009679 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9964 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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=3.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.92D-04 Max=8.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.51D-04 Max=2.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.06D-05 Max=3.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.82D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.87D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.23D-07 Max=3.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=5.36D-08 Max=8.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.52D-09 Max=7.10D-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 -0.021571416 0.006493607 -0.004903834 2 6 0.012049623 -0.003812471 -0.007897133 3 6 0.006229191 -0.003073213 -0.002964516 4 8 0.001553139 0.000595741 -0.000180852 5 6 -0.000138384 -0.002700717 0.000083879 6 8 0.000342167 -0.001728174 -0.000015694 7 6 0.000319947 0.000812037 0.000026565 8 1 0.000014258 0.000050524 0.000013953 9 1 0.000047643 0.000094304 0.000011474 10 1 0.000048788 0.000090268 0.000018521 11 6 0.000087900 -0.000228875 0.000221471 12 1 -0.000016762 -0.000014413 0.000055088 13 1 0.000026685 0.000055518 -0.000003094 14 1 0.000024136 -0.000005622 -0.000021657 15 6 -0.003227362 -0.003835411 0.008281194 16 1 0.000627919 -0.002129431 0.000579836 17 6 0.005054023 0.003881503 0.005377441 18 1 -0.000382052 0.001775638 0.000275007 19 1 -0.003313902 0.002211898 -0.001011694 20 1 -0.001048829 0.002194742 0.001002073 21 8 0.002315462 0.000614401 0.001680474 22 8 0.000957825 -0.001341854 -0.000628502 ------------------------------------------------------------------- Cartesian Forces: Max 0.021571416 RMS 0.003954597 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 = 0.000002085 at pt 19 Maximum DWI gradient std dev = 0.004834420 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.70011 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879427 -0.851135 0.168074 2 6 0 0.265162 -1.403529 -0.165230 3 6 0 1.508766 -0.711132 0.207398 4 8 0 1.698668 0.357158 -0.650243 5 6 0 -1.413966 0.367716 0.891163 6 8 0 -1.293914 1.592857 0.262426 7 6 0 2.864395 1.186184 -0.399705 8 1 0 2.619834 1.879810 0.412332 9 1 0 3.727714 0.566193 -0.132176 10 1 0 3.010242 1.703614 -1.352352 11 6 0 -1.223104 1.727848 -1.171149 12 1 0 -1.280020 2.818083 -1.299756 13 1 0 -0.251448 1.347374 -1.514421 14 1 0 -2.065215 1.235044 -1.661705 15 6 0 -1.718326 -1.233306 -1.158659 16 1 0 -2.503885 -1.610826 -1.796455 17 6 0 -0.324971 -1.253315 -1.414095 18 1 0 0.188352 -1.063487 -2.344661 19 1 0 -2.649116 -1.361096 0.769197 20 1 0 -0.049942 -2.150313 0.576314 21 8 0 2.274065 -0.965569 1.102392 22 8 0 -1.284294 0.432085 2.093530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239530 0.000000 3 C 3.391313 1.471331 0.000000 4 O 3.864244 2.321679 1.383060 0.000000 5 C 1.491680 2.659463 3.189641 3.473404 0.000000 6 O 2.514921 3.404693 3.628555 3.363847 1.382278 7 C 5.193928 3.676629 2.409588 1.452230 4.543193 8 H 5.268877 4.081466 2.826561 2.072699 4.334426 9 H 5.791287 3.983737 2.582750 2.104547 5.246284 10 H 5.722526 4.312663 3.243185 2.006521 5.137276 11 C 2.979167 3.610032 3.913072 3.269081 2.477805 12 H 3.997121 4.636458 4.743859 3.917984 3.289736 13 H 3.211627 3.107196 3.209434 2.351656 2.845700 14 H 2.781142 3.825201 4.478225 3.995067 2.773719 15 C 1.390047 2.224882 3.543007 3.803145 2.618716 16 H 2.196919 3.220480 4.574521 4.779981 3.510818 17 C 2.254184 1.389419 2.507149 2.696704 3.021236 18 H 3.261081 2.207136 2.894936 2.677749 3.884112 19 H 1.101739 3.060714 4.245711 4.885738 2.128206 20 H 2.280688 1.098574 2.153349 3.293856 2.881000 21 O 4.258819 2.415443 1.204755 2.269894 3.927319 22 O 2.389187 3.297315 3.558880 4.053636 1.211051 6 7 8 9 10 6 O 0.000000 7 C 4.230288 0.000000 8 H 3.927115 1.095596 0.000000 9 H 5.140671 1.096030 1.802631 0.000000 10 H 4.598428 1.093865 1.815922 1.815853 0.000000 11 C 1.441657 4.194779 4.159168 5.190329 4.237292 12 H 1.985392 4.544156 4.361245 5.613524 4.432962 13 H 2.074652 3.313163 3.498589 4.284224 3.285087 14 H 2.103620 5.088820 5.164014 6.028669 5.106420 15 C 3.191678 5.237487 5.565890 5.826767 5.569773 16 H 3.995824 6.212294 6.581472 6.807501 6.448902 17 C 3.442422 4.141521 4.671636 4.623655 4.457678 18 H 4.006268 4.000635 4.709152 4.480852 4.074873 19 H 3.289259 6.184963 6.196181 6.722416 6.776559 20 H 3.956932 4.536318 4.836991 4.706596 5.285568 21 O 4.470074 2.689763 2.948206 2.446129 3.700306 22 O 2.168046 4.898623 4.490495 5.485616 5.651012 11 12 13 14 15 11 C 0.000000 12 H 1.099268 0.000000 13 H 1.098504 1.807492 0.000000 14 H 1.092087 1.803761 1.823201 0.000000 15 C 3.002305 4.077472 2.989683 2.542860 0.000000 16 H 3.630173 4.621666 3.728802 2.882631 1.080004 17 C 3.122979 4.183476 2.603662 3.046587 1.416716 18 H 3.340793 4.279549 2.587465 3.290630 2.251857 19 H 3.916635 4.860095 4.277795 3.604187 2.144605 20 H 4.412490 5.451393 4.079901 4.531081 2.575759 21 O 4.965247 5.719952 4.309945 5.595738 4.596000 22 O 3.512958 4.148179 3.862879 3.918721 3.679489 16 17 18 19 20 16 H 0.000000 17 C 2.240910 0.000000 18 H 2.801473 1.079578 0.000000 19 H 2.581865 3.190616 4.223259 0.000000 20 H 3.455852 2.200449 3.125711 2.723192 0.000000 21 O 5.625698 3.629118 4.030132 4.950270 2.661087 22 O 4.559920 4.008030 4.909477 2.613827 3.239498 21 22 21 O 0.000000 22 O 3.949393 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): 1.2531831 0.7610735 0.7230224 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 434.4947850950 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000367 0.000383 0.000084 Rot= 1.000000 0.000042 0.000029 0.000033 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) = -0.145040665329 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9964 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=1.49D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.88D-04 Max=8.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.07D-05 Max=3.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.77D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.14D-06 Max=1.82D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.12D-07 Max=2.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=4.70D-08 Max=6.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.53D-09 Max=1.08D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.46D-09 Max=1.25D-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 -0.024764504 0.007795140 -0.005590535 2 6 0.013580321 -0.004330251 -0.008662811 3 6 0.007430799 -0.003578084 -0.003458801 4 8 0.001921511 0.000668599 -0.000219087 5 6 -0.000627556 -0.003015937 0.000107072 6 8 0.000463388 -0.002081405 0.000002234 7 6 0.000412329 0.001008656 0.000034733 8 1 0.000015101 0.000062366 0.000016736 9 1 0.000062646 0.000120553 0.000013197 10 1 0.000058406 0.000111775 0.000022230 11 6 0.000093431 -0.000273671 0.000266685 12 1 -0.000020548 -0.000016868 0.000069785 13 1 0.000031692 0.000066540 -0.000001854 14 1 0.000028192 -0.000005019 -0.000026313 15 6 -0.003574719 -0.004673921 0.009400397 16 1 0.000745591 -0.002446713 0.000673884 17 6 0.005444520 0.004512726 0.005984812 18 1 -0.000471531 0.002003169 0.000312246 19 1 -0.003843392 0.002625634 -0.001226859 20 1 -0.001059459 0.002431685 0.001063358 21 8 0.002863196 0.000723030 0.001992027 22 8 0.001210587 -0.001708002 -0.000773136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024764504 RMS 0.004526497 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 = 0.000002022 at pt 29 Maximum DWI gradient std dev = 0.003881403 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.87513 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.894983 -0.846123 0.164534 2 6 0 0.273629 -1.406191 -0.170604 3 6 0 1.513522 -0.713393 0.205201 4 8 0 1.699613 0.357468 -0.650349 5 6 0 -1.414509 0.365858 0.891237 6 8 0 -1.293677 1.591855 0.262431 7 6 0 2.864671 1.186846 -0.399683 8 1 0 2.619940 1.880295 0.412461 9 1 0 3.728218 0.567148 -0.132076 10 1 0 3.010689 1.704486 -1.352180 11 6 0 -1.223048 1.727673 -1.170977 12 1 0 -1.280180 2.817958 -1.299207 13 1 0 -0.251205 1.347882 -1.514429 14 1 0 -2.065004 1.235010 -1.661910 15 6 0 -1.720523 -1.236317 -1.152756 16 1 0 -2.498475 -1.629257 -1.791582 17 6 0 -0.321655 -1.250468 -1.410352 18 1 0 0.184810 -1.048593 -2.342521 19 1 0 -2.678328 -1.341342 0.760006 20 1 0 -0.057592 -2.132963 0.584431 21 8 0 2.275474 -0.965224 1.103349 22 8 0 -1.283696 0.431235 2.093151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.264701 0.000000 3 C 3.411330 1.469195 0.000000 4 O 3.877342 2.318206 1.383235 0.000000 5 C 1.492599 2.667859 3.195120 3.474811 0.000000 6 O 2.512945 3.410608 3.632878 3.364024 1.383136 7 C 5.206305 3.672849 2.408816 1.451917 4.544434 8 H 5.280090 4.079967 2.827425 2.072576 4.335842 9 H 5.805661 3.978660 2.580392 2.104237 5.247412 10 H 5.733380 4.308588 3.242389 2.006476 5.138796 11 C 2.976494 3.614124 3.916821 3.269627 2.478693 12 H 3.993245 4.640205 4.747467 3.918442 3.290726 13 H 3.214744 3.109057 3.212513 2.352285 2.846906 14 H 2.774152 3.830031 4.481989 3.995707 2.774369 15 C 1.384898 2.229378 3.546343 3.806559 2.615056 16 H 2.191778 3.218988 4.574064 4.782617 3.514681 17 C 2.262548 1.384048 2.503265 2.692319 3.017309 18 H 3.263719 2.202951 2.892875 2.671157 3.875008 19 H 1.101571 3.095850 4.274778 4.903205 2.128143 20 H 2.282164 1.099082 2.151137 3.288570 2.859976 21 O 4.276478 2.413460 1.204433 2.270812 3.928453 22 O 2.392672 3.305447 3.563559 4.053686 1.210778 6 7 8 9 10 6 O 0.000000 7 C 4.230164 0.000000 8 H 3.927098 1.095601 0.000000 9 H 5.140534 1.096062 1.802541 0.000000 10 H 4.598611 1.093857 1.815916 1.815775 0.000000 11 C 1.441559 4.194858 4.159222 5.190489 4.237677 12 H 1.985503 4.544168 4.361187 5.613590 4.433304 13 H 2.074488 3.313197 3.498548 4.284420 3.285338 14 H 2.103657 5.088933 5.164117 6.028918 5.106761 15 C 3.191161 5.240500 5.568015 5.829499 5.574268 16 H 4.005754 6.215396 6.585812 6.808073 6.454286 17 C 3.438289 4.136982 4.666615 4.619436 4.454172 18 H 3.992952 3.994179 4.700869 4.477994 4.067655 19 H 3.281537 6.201729 6.210585 6.744033 6.789942 20 H 3.937747 4.530919 4.827524 4.704927 5.281176 21 O 4.470417 2.690290 2.948383 2.446407 3.701015 22 O 2.167642 4.898379 4.490309 5.485380 5.650949 11 12 13 14 15 11 C 0.000000 12 H 1.099285 0.000000 13 H 1.098490 1.807272 0.000000 14 H 1.092073 1.803671 1.823283 0.000000 15 C 3.005503 4.080746 2.994626 2.546637 0.000000 16 H 3.644289 4.637283 3.740373 2.899782 1.080605 17 C 3.120759 4.181293 2.601388 3.046334 1.422459 18 H 3.325994 4.264378 2.572730 3.277154 2.254124 19 H 3.907094 4.847159 4.277371 3.588792 2.141747 20 H 4.398210 5.436398 4.069272 4.518737 2.566541 21 O 4.966277 5.720787 4.311302 5.597091 4.596900 22 O 3.512686 4.147837 3.862760 3.918798 3.675250 16 17 18 19 20 16 H 0.000000 17 C 2.242178 0.000000 18 H 2.800129 1.079907 0.000000 19 H 2.574071 3.205093 4.231895 0.000000 20 H 3.443409 2.197199 3.130761 2.743310 0.000000 21 O 5.622468 3.625621 4.031358 4.979909 2.660091 22 O 4.562068 4.003521 4.901183 2.619981 3.217868 21 22 21 O 0.000000 22 O 3.949367 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): 1.2546074 0.7599465 0.7218547 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 434.4272895933 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000358 0.000385 0.000072 Rot= 1.000000 0.000040 0.000030 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) = -0.147292898498 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9963 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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.83D-04 Max=8.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.47D-04 Max=1.98D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.05D-05 Max=2.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.70D-06 Max=3.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=1.74D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.03D-07 Max=2.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.84D-08 Max=5.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.30D-09 Max=1.16D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=1.32D-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 -0.027054154 0.008904576 -0.006057539 2 6 0.014510542 -0.004650837 -0.008949764 3 6 0.008445070 -0.003959524 -0.003839089 4 8 0.002285758 0.000707109 -0.000253362 5 6 -0.001263345 -0.003179067 0.000114014 6 8 0.000600027 -0.002379772 0.000026185 7 6 0.000511884 0.001201877 0.000041745 8 1 0.000014570 0.000073622 0.000019138 9 1 0.000079075 0.000147939 0.000014630 10 1 0.000066916 0.000132885 0.000025484 11 6 0.000092599 -0.000309511 0.000305649 12 1 -0.000024368 -0.000018607 0.000084223 13 1 0.000035804 0.000076126 -0.000000181 14 1 0.000031588 -0.000004207 -0.000030362 15 6 -0.003721154 -0.005427064 0.010123726 16 1 0.000843845 -0.002664847 0.000745234 17 6 0.005463209 0.004986930 0.006330597 18 1 -0.000555935 0.002139021 0.000339438 19 1 -0.004230794 0.002964398 -0.001419619 20 1 -0.000983997 0.002534916 0.001051415 21 8 0.003395668 0.000811906 0.002245108 22 8 0.001457191 -0.002087872 -0.000916669 ------------------------------------------------------------------- Cartesian Forces: Max 0.027054154 RMS 0.004928500 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 = 0.000001855 at pt 67 Maximum DWI gradient std dev = 0.003261714 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.05015 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910598 -0.840863 0.161011 2 6 0 0.281925 -1.408817 -0.175675 3 6 0 1.518490 -0.715690 0.202963 4 8 0 1.700650 0.357767 -0.650462 5 6 0 -1.415407 0.364066 0.891305 6 8 0 -1.293394 1.590803 0.262447 7 6 0 2.864988 1.187573 -0.399658 8 1 0 2.620031 1.880822 0.412596 9 1 0 3.728804 0.568229 -0.131974 10 1 0 3.011161 1.705442 -1.352000 11 6 0 -1.222998 1.727492 -1.170796 12 1 0 -1.280356 2.817831 -1.298599 13 1 0 -0.250953 1.348417 -1.514424 14 1 0 -2.064786 1.234983 -1.662125 15 6 0 -1.722617 -1.239532 -1.146923 16 1 0 -2.492807 -1.647664 -1.786605 17 6 0 -0.318628 -1.247579 -1.406715 18 1 0 0.180940 -1.034016 -2.340350 19 1 0 -2.707834 -1.320832 0.750195 20 1 0 -0.063994 -2.116359 0.591690 21 8 0 2.277013 -0.964868 1.104338 22 8 0 -1.283035 0.430276 2.092736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289778 0.000000 3 C 3.431628 1.467271 0.000000 4 O 3.890541 2.314956 1.383411 0.000000 5 C 1.493451 2.676284 3.201162 3.476621 0.000000 6 O 2.510823 3.416329 3.637327 3.364236 1.383920 7 C 5.218727 3.669281 2.408032 1.451607 4.546045 8 H 5.291263 4.078546 2.828289 2.072451 4.337565 9 H 5.820158 3.973865 2.578007 2.103934 5.248971 10 H 5.744265 4.304774 3.241582 2.006445 5.140643 11 C 2.973710 3.618217 3.920728 3.270261 2.479559 12 H 3.989199 4.643946 4.751210 3.918978 3.291638 13 H 3.217833 3.111037 3.215724 2.352991 2.848234 14 H 2.767081 3.834875 4.485928 3.996433 2.774923 15 C 1.380205 2.233868 3.549841 3.810064 2.611566 16 H 2.187031 3.217341 4.573561 4.785149 3.518387 17 C 2.271024 1.379174 2.499794 2.688222 3.013506 18 H 3.266289 2.199202 2.891160 2.665013 3.866077 19 H 1.101405 3.131075 4.304355 4.920799 2.128182 20 H 2.285239 1.099602 2.148776 3.283018 2.840527 21 O 4.294337 2.411618 1.204128 2.271757 3.930065 22 O 2.396078 3.313164 3.568336 4.053735 1.210513 6 7 8 9 10 6 O 0.000000 7 C 4.230026 0.000000 8 H 3.927029 1.095607 0.000000 9 H 5.140399 1.096093 1.802452 0.000000 10 H 4.598780 1.093851 1.815912 1.815689 0.000000 11 C 1.441466 4.194972 4.159268 5.190702 4.238092 12 H 1.985606 4.544195 4.361100 5.613680 4.433664 13 H 2.074297 3.313255 3.498487 4.284662 3.285610 14 H 2.103718 5.089080 5.164212 6.029230 5.107127 15 C 3.190823 5.243601 5.570215 5.832333 5.578851 16 H 4.015579 6.218372 6.589978 6.808556 6.459556 17 C 3.434048 4.132740 4.661814 4.615608 4.450935 18 H 3.979685 3.988214 4.692990 4.475651 4.060987 19 H 3.273554 6.218568 6.225007 6.765876 6.803268 20 H 3.919551 4.525226 4.818042 4.702768 5.276426 21 O 4.470799 2.690858 2.948579 2.446743 3.701772 22 O 2.167230 4.898124 4.490087 5.485152 5.650873 11 12 13 14 15 11 C 0.000000 12 H 1.099301 0.000000 13 H 1.098477 1.807050 0.000000 14 H 1.092051 1.803577 1.823369 0.000000 15 C 3.008890 4.084213 2.999722 2.550635 0.000000 16 H 3.658321 4.652831 3.751865 2.916908 1.081184 17 C 3.118427 4.179015 2.599111 3.045886 1.427845 18 H 3.311318 4.249395 2.558256 3.263684 2.256110 19 H 3.897079 4.833610 4.276641 3.572813 2.139234 20 H 4.384613 5.422081 4.058983 4.507144 2.557857 21 O 4.967405 5.721694 4.312750 5.598561 4.597897 22 O 3.512408 4.147478 3.862613 3.918886 3.671087 16 17 18 19 20 16 H 0.000000 17 C 2.243087 0.000000 18 H 2.798593 1.080209 0.000000 19 H 2.566790 3.219617 4.240135 0.000000 20 H 3.431486 2.193910 3.135014 2.765479 0.000000 21 O 5.619159 3.622522 4.032887 5.010072 2.658769 22 O 4.564062 3.998929 4.892813 2.626565 3.197585 21 22 21 O 0.000000 22 O 3.949342 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): 1.2560157 0.7587707 0.7206423 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 434.3535061839 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000348 0.000384 0.000059 Rot= 1.000000 0.000038 0.000030 0.000031 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) = -0.149698924805 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.49D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.78D-04 Max=8.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.45D-04 Max=1.88D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.01D-05 Max=2.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.62D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.06D-06 Max=1.66D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.12D-07 Max=2.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.83D-08 Max=4.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.06D-09 Max=1.12D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.65D-09 Max=1.36D-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 -0.028535328 0.009812545 -0.006353439 2 6 0.014923049 -0.004787763 -0.008853161 3 6 0.009264839 -0.004224063 -0.004110306 4 8 0.002646585 0.000711530 -0.000283559 5 6 -0.002003080 -0.003208322 0.000102747 6 8 0.000747808 -0.002616349 0.000054107 7 6 0.000618100 0.001390821 0.000047307 8 1 0.000012678 0.000084209 0.000021148 9 1 0.000096745 0.000176281 0.000015883 10 1 0.000074220 0.000153524 0.000028289 11 6 0.000086042 -0.000335410 0.000338269 12 1 -0.000028268 -0.000019602 0.000097907 13 1 0.000038974 0.000084198 0.000001766 14 1 0.000034353 -0.000003434 -0.000033724 15 6 -0.003706280 -0.006076759 0.010518695 16 1 0.000920038 -0.002793437 0.000795825 17 6 0.005177873 0.005308125 0.006481896 18 1 -0.000632714 0.002195613 0.000358015 19 1 -0.004485438 0.003226915 -0.001587937 20 1 -0.000847266 0.002517888 0.000985966 21 8 0.003908749 0.000881830 0.002434647 22 8 0.001688321 -0.002478341 -0.001060341 ------------------------------------------------------------------- Cartesian Forces: Max 0.028535328 RMS 0.005183865 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 = 0.000001633 at pt 67 Maximum DWI gradient std dev = 0.002843729 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.22517 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926266 -0.835350 0.157491 2 6 0 0.290029 -1.411386 -0.180425 3 6 0 1.523674 -0.718021 0.200684 4 8 0 1.701796 0.358051 -0.650583 5 6 0 -1.416693 0.362352 0.891360 6 8 0 -1.293061 1.589706 0.262474 7 6 0 2.865352 1.188375 -0.399631 8 1 0 2.620103 1.881397 0.412738 9 1 0 3.729487 0.569457 -0.131868 10 1 0 3.011658 1.706495 -1.351809 11 6 0 -1.222954 1.727306 -1.170605 12 1 0 -1.280551 2.817705 -1.297928 13 1 0 -0.250692 1.348980 -1.514407 14 1 0 -2.064559 1.234963 -1.662352 15 6 0 -1.724595 -1.242955 -1.141159 16 1 0 -2.486909 -1.665992 -1.781531 17 6 0 -0.315929 -1.244657 -1.403167 18 1 0 0.176731 -1.019809 -2.338145 19 1 0 -2.737565 -1.299593 0.739733 20 1 0 -0.069123 -2.100717 0.598086 21 8 0 2.278702 -0.964499 1.105355 22 8 0 -1.282308 0.429191 2.092276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314729 0.000000 3 C 3.452205 1.465565 0.000000 4 O 3.903847 2.311934 1.383587 0.000000 5 C 1.494229 2.684729 3.207803 3.478876 0.000000 6 O 2.508559 3.421825 3.641898 3.364493 1.384623 7 C 5.231200 3.665937 2.407244 1.451302 4.548063 8 H 5.302390 4.077194 2.829152 2.072323 4.339620 9 H 5.834788 3.969379 2.575617 2.103637 5.251005 10 H 5.755177 4.301231 3.240773 2.006430 5.142842 11 C 2.970807 3.622287 3.924796 3.271001 2.480390 12 H 3.984972 4.647660 4.755089 3.919610 3.292457 13 H 3.220883 3.113118 3.219069 2.353793 2.849686 14 H 2.759919 3.839708 4.490041 3.997259 2.775361 15 C 1.375974 2.238323 3.553499 3.813665 2.608247 16 H 2.182680 3.215548 4.573030 4.787592 3.521915 17 C 2.279555 1.374802 2.496762 2.684449 3.009820 18 H 3.268764 2.195888 2.889807 2.659358 3.857340 19 H 1.101241 3.166309 4.334392 4.938490 2.128322 20 H 2.290035 1.100113 2.146341 3.277326 2.822882 21 O 4.312410 2.409929 1.203847 2.272725 3.932209 22 O 2.399404 3.320413 3.573199 4.053790 1.210258 6 7 8 9 10 6 O 0.000000 7 C 4.229875 0.000000 8 H 3.926896 1.095614 0.000000 9 H 5.140272 1.096123 1.802363 0.000000 10 H 4.598930 1.093845 1.815910 1.815596 0.000000 11 C 1.441376 4.195127 4.159304 5.190979 4.238539 12 H 1.985697 4.544245 4.360980 5.613804 4.434044 13 H 2.074075 3.313344 3.498402 4.284961 3.285907 14 H 2.103808 5.089269 5.164294 6.029614 5.107520 15 C 3.190670 5.246794 5.572484 5.835282 5.583523 16 H 4.025270 6.221234 6.593964 6.808980 6.464717 17 C 3.429688 4.128835 4.657254 4.612223 4.448008 18 H 3.966494 3.982787 4.685554 4.473869 4.054923 19 H 3.265335 6.235448 6.239409 6.787915 6.816500 20 H 3.902548 4.519371 4.808693 4.700224 5.271449 21 O 4.471230 2.691470 2.948796 2.447146 3.702579 22 O 2.166814 4.897861 4.489829 5.484941 5.650785 11 12 13 14 15 11 C 0.000000 12 H 1.099317 0.000000 13 H 1.098465 1.806827 0.000000 14 H 1.092023 1.803481 1.823459 0.000000 15 C 3.012467 4.087874 3.004968 2.554858 0.000000 16 H 3.672231 4.668266 3.763254 2.933960 1.081739 17 C 3.115982 4.176644 2.596841 3.045226 1.432826 18 H 3.296803 4.234647 2.544090 3.250242 2.257789 19 H 3.886586 4.819449 4.275584 3.556251 2.137070 20 H 4.371882 5.408632 4.049198 4.496456 2.549768 21 O 4.968642 5.722684 4.314298 5.600156 4.598994 22 O 3.512124 4.147105 3.862435 3.918982 3.666987 16 17 18 19 20 16 H 0.000000 17 C 2.243622 0.000000 18 H 2.796847 1.080488 0.000000 19 H 2.560048 3.234093 4.247909 0.000000 20 H 3.420125 2.190608 3.138513 2.789704 0.000000 21 O 5.615803 3.619845 4.034728 5.040724 2.657178 22 O 4.565877 3.994218 4.884365 2.633598 3.178814 21 22 21 O 0.000000 22 O 3.949326 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): 1.2574098 0.7575448 0.7193823 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 434.2730592710 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000337 0.000382 0.000045 Rot= 1.000000 0.000036 0.000031 0.000030 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) = -0.152193802439 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.49D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=7.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.96D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.53D-06 Max=4.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=1.58D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.13D-07 Max=2.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.59D-08 Max=4.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.58D-09 Max=1.12D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.70D-09 Max=1.39D-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 -0.029323409 0.010519458 -0.006529272 2 6 0.014915347 -0.004766092 -0.008475591 3 6 0.009890307 -0.004382515 -0.004280065 4 8 0.003003796 0.000683279 -0.000310172 5 6 -0.002802158 -0.003127306 0.000074046 6 8 0.000901411 -0.002787206 0.000084203 7 6 0.000729709 0.001574263 0.000051567 8 1 0.000009538 0.000094084 0.000022759 9 1 0.000115405 0.000205287 0.000017056 10 1 0.000080197 0.000173541 0.000030647 11 6 0.000074475 -0.000350790 0.000364651 12 1 -0.000032258 -0.000019863 0.000110287 13 1 0.000041177 0.000090732 0.000003859 14 1 0.000036490 -0.000002843 -0.000036320 15 6 -0.003580969 -0.006609331 0.010661452 16 1 0.000973042 -0.002845681 0.000828857 17 6 0.004671569 0.005485685 0.006505605 18 1 -0.000700038 0.002188347 0.000370120 19 1 -0.004621549 0.003415688 -0.001731123 20 1 -0.000673749 0.002402693 0.000886489 21 8 0.004397033 0.000933902 0.002556694 22 8 0.001894634 -0.002875335 -0.001205749 ------------------------------------------------------------------- Cartesian Forces: Max 0.029323409 RMS 0.005319176 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 = 0.000001378 at pt 45 Maximum DWI gradient std dev = 0.002563767 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.40018 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941971 -0.829589 0.153953 2 6 0 0.297921 -1.413876 -0.184844 3 6 0 1.529069 -0.720379 0.198373 4 8 0 1.703068 0.358313 -0.650712 5 6 0 -1.418394 0.360730 0.891395 6 8 0 -1.292670 1.588569 0.262514 7 6 0 2.865772 1.189262 -0.399603 8 1 0 2.620151 1.882024 0.412887 9 1 0 3.730281 0.570853 -0.131756 10 1 0 3.012182 1.707658 -1.351607 11 6 0 -1.222919 1.727117 -1.170404 12 1 0 -1.280768 2.817581 -1.297193 13 1 0 -0.250424 1.349572 -1.514376 14 1 0 -2.064323 1.234947 -1.662590 15 6 0 -1.726459 -1.246583 -1.135458 16 1 0 -2.480819 -1.684185 -1.776360 17 6 0 -0.313581 -1.241718 -1.399681 18 1 0 0.172178 -1.006014 -2.335899 19 1 0 -2.767425 -1.277677 0.728595 20 1 0 -0.072984 -2.086219 0.603638 21 8 0 2.280556 -0.964119 1.106393 22 8 0 -1.281515 0.427962 2.091764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.339506 0.000000 3 C 3.473041 1.464076 0.000000 4 O 3.917257 2.309139 1.383762 0.000000 5 C 1.494929 2.693186 3.215060 3.481612 0.000000 6 O 2.506165 3.427065 3.646582 3.364811 1.385239 7 C 5.243718 3.662828 2.406466 1.451004 4.550519 8 H 5.313459 4.075904 2.830014 2.072192 4.342022 9 H 5.849557 3.965232 2.573247 2.103350 5.253556 10 H 5.766105 4.297967 3.239973 2.006431 5.145414 11 C 2.967777 3.626309 3.929023 3.271865 2.481177 12 H 3.980561 4.651323 4.759103 3.920359 3.293171 13 H 3.223879 3.115281 3.222545 2.354706 2.851262 14 H 2.752654 3.844501 4.494323 3.998202 2.775665 15 C 1.372191 2.242713 3.557310 3.817371 2.605089 16 H 2.178715 3.213624 4.572493 4.789967 3.525243 17 C 2.288074 1.370913 2.494179 2.681031 3.006240 18 H 3.271103 2.192988 2.888819 2.654217 3.848809 19 H 1.101077 3.201448 4.364811 4.956234 2.128559 20 H 2.296617 1.100601 2.143906 3.271620 2.807221 21 O 4.330701 2.408406 1.203596 2.273705 3.934930 22 O 2.402654 3.327150 3.578127 4.053857 1.210017 6 7 8 9 10 6 O 0.000000 7 C 4.229714 0.000000 8 H 3.926690 1.095623 0.000000 9 H 5.140158 1.096152 1.802275 0.000000 10 H 4.599056 1.093839 1.815911 1.815497 0.000000 11 C 1.441289 4.195332 4.159326 5.191332 4.239020 12 H 1.985774 4.544325 4.360827 5.613969 4.434447 13 H 2.073821 3.313472 3.498292 4.285330 3.286232 14 H 2.103930 5.089505 5.164359 6.030084 5.107942 15 C 3.190702 5.250086 5.574815 5.838365 5.588289 16 H 4.034801 6.224001 6.597768 6.809382 6.469781 17 C 3.425204 4.125301 4.652951 4.609325 4.445428 18 H 3.953402 3.977930 4.678585 4.472679 4.049503 19 H 3.256915 6.252322 6.253747 6.810099 6.829592 20 H 3.886909 4.513486 4.799617 4.697411 5.266379 21 O 4.471720 2.692127 2.949035 2.447622 3.703435 22 O 2.166400 4.897599 4.489534 5.484757 5.650687 11 12 13 14 15 11 C 0.000000 12 H 1.099334 0.000000 13 H 1.098455 1.806607 0.000000 14 H 1.091989 1.803387 1.823550 0.000000 15 C 3.016233 4.091727 3.010362 2.559299 0.000000 16 H 3.685983 4.683547 3.774516 2.950888 1.082271 17 C 3.113429 4.174190 2.594595 3.044353 1.437379 18 H 3.282480 4.220171 2.530272 3.236848 2.259149 19 H 3.875627 4.804696 4.274184 3.539123 2.135245 20 H 4.360173 5.396217 4.040066 4.486799 2.542326 21 O 4.969999 5.723767 4.315953 5.601886 4.600200 22 O 3.511834 4.146722 3.862222 3.919079 3.662927 16 17 18 19 20 16 H 0.000000 17 C 2.243787 0.000000 18 H 2.794886 1.080750 0.000000 19 H 2.553858 3.248415 4.255137 0.000000 20 H 3.409353 2.187318 3.141310 2.815913 0.000000 21 O 5.612437 3.617598 4.036878 5.071801 2.655376 22 O 4.567480 3.989350 4.875829 2.641091 3.161672 21 22 21 O 0.000000 22 O 3.949328 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): 1.2587931 0.7562689 0.7180722 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 434.1858036908 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000325 0.000377 0.000031 Rot= 1.000000 0.000033 0.000031 0.000030 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) = -0.154725138578 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.49D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.67D-04 Max=7.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.40D-04 Max=1.70D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.89D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.42D-06 Max=4.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.06D-06 Max=1.50D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.09D-07 Max=2.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.30D-08 Max=4.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.60D-09 Max=1.07D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.62D-09 Max=1.40D-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 -0.029537611 0.011033704 -0.006627710 2 6 0.014585781 -0.004617015 -0.007909973 3 6 0.010327718 -0.004447348 -0.004357672 4 8 0.003356294 0.000624784 -0.000334210 5 6 -0.003618464 -0.002960935 0.000029668 6 8 0.001055260 -0.002891291 0.000115164 7 6 0.000844947 0.001750635 0.000055006 8 1 0.000005292 0.000103222 0.000023982 9 1 0.000134739 0.000234584 0.000018220 10 1 0.000084734 0.000192729 0.000032560 11 6 0.000058605 -0.000355378 0.000385050 12 1 -0.000036309 -0.000019427 0.000120830 13 1 0.000042414 0.000095753 0.000005987 14 1 0.000037980 -0.000002480 -0.000038076 15 6 -0.003395041 -0.007017024 0.010621678 16 1 0.001003076 -0.002835932 0.000847873 17 6 0.004025271 0.005532960 0.006458068 18 1 -0.000756814 0.002133008 0.000378083 19 1 -0.004655739 0.003535581 -0.001849152 20 1 -0.000484582 0.002215142 0.000769898 21 8 0.004854873 0.000969140 0.002609100 22 8 0.002067576 -0.003274413 -0.001354376 ------------------------------------------------------------------- Cartesian Forces: Max 0.029537611 RMS 0.005359998 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 = 0.000001129 at pt 45 Maximum DWI gradient std dev = 0.002345996 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.57520 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957689 -0.823588 0.150374 2 6 0 0.305583 -1.416267 -0.188929 3 6 0 1.534659 -0.722753 0.196039 4 8 0 1.704483 0.358547 -0.650851 5 6 0 -1.420532 0.359211 0.891402 6 8 0 -1.292217 1.587401 0.262565 7 6 0 2.866255 1.190243 -0.399573 8 1 0 2.620168 1.882709 0.413043 9 1 0 3.731202 0.572438 -0.131636 10 1 0 3.012731 1.708942 -1.351395 11 6 0 -1.222893 1.726928 -1.170194 12 1 0 -1.281013 2.817462 -1.296397 13 1 0 -0.250151 1.350192 -1.514332 14 1 0 -2.064079 1.234932 -1.662836 15 6 0 -1.728218 -1.250403 -1.129808 16 1 0 -2.474584 -1.702187 -1.771090 17 6 0 -0.311600 -1.238778 -1.396228 18 1 0 0.167282 -0.992664 -2.333596 19 1 0 -2.797300 -1.255158 0.716772 20 1 0 -0.075614 -2.073003 0.608387 21 8 0 2.282590 -0.963726 1.107440 22 8 0 -1.280658 0.426571 2.091190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364063 0.000000 3 C 3.494102 1.462803 0.000000 4 O 3.930764 2.306569 1.383934 0.000000 5 C 1.495551 2.701649 3.222938 3.484862 0.000000 6 O 2.503659 3.432030 3.651365 3.365207 1.385767 7 C 5.256271 3.659960 2.405712 1.450714 4.553435 8 H 5.324455 4.074668 2.830875 2.072057 4.344782 9 H 5.864460 3.961451 2.570931 2.103075 5.256656 10 H 5.777032 4.294987 3.239196 2.006450 5.148372 11 C 2.964618 3.630261 3.933399 3.272875 2.481913 12 H 3.975963 4.654915 4.763244 3.921247 3.293771 13 H 3.226802 3.117504 3.226146 2.355749 2.852962 14 H 2.745278 3.849228 4.498763 3.999278 2.775819 15 C 1.368829 2.247022 3.561271 3.821198 2.602079 16 H 2.175118 3.211590 4.571971 4.792302 3.528349 17 C 2.296512 1.367475 2.492041 2.677988 3.002756 18 H 3.273254 2.190472 2.888187 2.649602 3.840486 19 H 1.100911 3.236376 4.395508 4.973981 2.128890 20 H 2.304999 1.101056 2.141539 3.266016 2.793666 21 O 4.349204 2.407057 1.203379 2.274687 3.938267 22 O 2.405834 3.333340 3.583094 4.053947 1.209791 6 7 8 9 10 6 O 0.000000 7 C 4.229544 0.000000 8 H 3.926399 1.095633 0.000000 9 H 5.140066 1.096178 1.802187 0.000000 10 H 4.599154 1.093833 1.815913 1.815393 0.000000 11 C 1.441206 4.195594 4.159330 5.191772 4.239536 12 H 1.985835 4.544443 4.360638 5.614186 4.434871 13 H 2.073532 3.313647 3.498154 4.285781 3.286586 14 H 2.104085 5.089796 5.164403 6.030651 5.108394 15 C 3.190914 5.253491 5.577207 5.841606 5.593159 16 H 4.044148 6.226698 6.601395 6.809810 6.474765 17 C 3.420598 4.122162 4.648914 4.606945 4.443224 18 H 3.940422 3.973661 4.672092 4.472102 4.044747 19 H 3.248341 6.269136 6.267968 6.832367 6.842490 20 H 3.872760 4.507699 4.790935 4.694448 5.261343 21 O 4.472282 2.692830 2.949295 2.448180 3.704339 22 O 2.165993 4.897344 4.489205 5.484612 5.650581 11 12 13 14 15 11 C 0.000000 12 H 1.099349 0.000000 13 H 1.098448 1.806392 0.000000 14 H 1.091948 1.803295 1.823643 0.000000 15 C 3.020180 4.095763 3.015897 2.563945 0.000000 16 H 3.699545 4.698635 3.785637 2.967642 1.082781 17 C 3.110781 4.171667 2.592391 3.043272 1.441500 18 H 3.268374 4.205995 2.516827 3.223519 2.260189 19 H 3.864225 4.789385 4.272428 3.521461 2.133733 20 H 4.349607 5.384964 4.031707 4.478268 2.535565 21 O 4.971483 5.724952 4.317717 5.603754 4.601525 22 O 3.511537 4.146337 3.861970 3.919172 3.658877 16 17 18 19 20 16 H 0.000000 17 C 2.243607 0.000000 18 H 2.792722 1.080999 0.000000 19 H 2.548222 3.262475 4.261736 0.000000 20 H 3.399187 2.184056 3.143469 2.843975 0.000000 21 O 5.609096 3.615774 4.039319 5.103218 2.653427 22 O 4.568837 3.984287 4.867185 2.649045 3.146222 21 22 21 O 0.000000 22 O 3.949358 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): 1.2601704 0.7549445 0.7167104 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 434.0917923461 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000314 0.000371 0.000018 Rot= 1.000000 0.000031 0.000031 0.000028 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) = -0.157252178418 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.49D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=7.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=1.62D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.82D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.32D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=1.43D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.03D-07 Max=2.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.01D-08 Max=3.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.25D-09 Max=9.57D-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 -0.029290946 0.011369510 -0.006678696 2 6 0.014024532 -0.004373429 -0.007231416 3 6 0.010588320 -0.004431120 -0.004353406 4 8 0.003702173 0.000539364 -0.000357167 5 6 -0.004415019 -0.002732830 -0.000028312 6 8 0.001204105 -0.002930095 0.000146170 7 6 0.000961690 0.001918122 0.000058321 8 1 0.000000137 0.000111596 0.000024828 9 1 0.000154390 0.000263746 0.000019430 10 1 0.000087752 0.000210844 0.000034045 11 6 0.000039106 -0.000349117 0.000399811 12 1 -0.000040369 -0.000018341 0.000129072 13 1 0.000042697 0.000099341 0.000008067 14 1 0.000038793 -0.000002312 -0.000038922 15 6 -0.003190018 -0.007298355 0.010455460 16 1 0.001011460 -0.002778059 0.000856153 17 6 0.003308111 0.005466064 0.006380881 18 1 -0.000802592 0.002044061 0.000384028 19 1 -0.004605248 0.003592864 -0.001942286 20 1 -0.000296146 0.001980932 0.000649509 21 8 0.005277175 0.000988326 0.002591984 22 8 0.002199897 -0.003671113 -0.001507555 ------------------------------------------------------------------- Cartesian Forces: Max 0.029290946 RMS 0.005328682 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 = 0.000000907 at pt 45 Maximum DWI gradient std dev = 0.002186033 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 1.75021 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973393 -0.817363 0.146728 2 6 0 0.313002 -1.418545 -0.192678 3 6 0 1.540427 -0.725134 0.193694 4 8 0 1.706057 0.358745 -0.651001 5 6 0 -1.423121 0.357806 0.891373 6 8 0 -1.291699 1.586213 0.262631 7 6 0 2.866807 1.191325 -0.399540 8 1 0 2.620150 1.883454 0.413205 9 1 0 3.732262 0.574232 -0.131506 10 1 0 3.013303 1.710357 -1.351171 11 6 0 -1.222878 1.726743 -1.169975 12 1 0 -1.281286 2.817350 -1.295545 13 1 0 -0.249875 1.350840 -1.514274 14 1 0 -2.063829 1.234918 -1.663088 15 6 0 -1.729891 -1.254399 -1.124197 16 1 0 -2.468261 -1.719947 -1.765714 17 6 0 -0.309988 -1.235860 -1.392772 18 1 0 0.162050 -0.979776 -2.331217 19 1 0 -2.827066 -1.232130 0.704264 20 1 0 -0.077072 -2.061160 0.612391 21 8 0 2.284817 -0.963324 1.108481 22 8 0 -1.279745 0.424999 2.090545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.388350 0.000000 3 C 3.515343 1.461737 0.000000 4 O 3.944357 2.304218 1.384101 0.000000 5 C 1.496101 2.710113 3.231428 3.488649 0.000000 6 O 2.501063 3.436705 3.656229 3.365701 1.386208 7 C 5.268849 3.657340 2.405000 1.450436 4.556830 8 H 5.335360 4.073479 2.831734 2.071917 4.347906 9 H 5.879494 3.958060 2.568705 2.102812 5.260332 10 H 5.787936 4.292291 3.238454 2.006486 5.151724 11 C 2.961327 3.634126 3.937911 3.274051 2.482588 12 H 3.971184 4.658420 4.767503 3.922294 3.294250 13 H 3.229636 3.119766 3.229861 2.356939 2.854779 14 H 2.737786 3.853867 4.503342 4.000504 2.775806 15 C 1.365849 2.251240 3.565380 3.825164 2.599199 16 H 2.171862 3.209472 4.571489 4.794630 3.531216 17 C 2.304802 1.364447 2.490331 2.675336 2.999359 18 H 3.275165 2.188299 2.887896 2.645510 3.832360 19 H 1.100744 3.270976 4.426366 4.991676 2.129311 20 H 2.315147 1.101475 2.139293 3.260621 2.782278 21 O 4.367908 2.405887 1.203198 2.275655 3.942248 22 O 2.408949 3.338953 3.588067 4.054070 1.209580 6 7 8 9 10 6 O 0.000000 7 C 4.229371 0.000000 8 H 3.926015 1.095645 0.000000 9 H 5.140003 1.096202 1.802100 0.000000 10 H 4.599218 1.093827 1.815917 1.815287 0.000000 11 C 1.441126 4.195922 4.159313 5.192312 4.240085 12 H 1.985880 4.544608 4.360412 5.614466 4.435315 13 H 2.073207 3.313878 3.497985 4.286325 3.286972 14 H 2.104277 5.090150 5.164422 6.031328 5.108874 15 C 3.191297 5.257026 5.579658 5.845035 5.598141 16 H 4.053292 6.229357 6.604856 6.810314 6.479690 17 C 3.415876 4.119437 4.645146 4.605107 4.441417 18 H 3.927561 3.969984 4.666069 4.472146 4.040662 19 H 3.239668 6.285834 6.282018 6.854651 6.855141 20 H 3.860179 4.502121 4.782747 4.691450 5.256457 21 O 4.472926 2.693576 2.949577 2.448825 3.705287 22 O 2.165602 4.897109 4.488847 5.484524 5.650471 11 12 13 14 15 11 C 0.000000 12 H 1.099365 0.000000 13 H 1.098444 1.806184 0.000000 14 H 1.091902 1.803206 1.823735 0.000000 15 C 3.024296 4.099969 3.021568 2.568777 0.000000 16 H 3.712891 4.713495 3.796603 2.984179 1.083268 17 C 3.108057 4.169098 2.590249 3.042001 1.445199 18 H 3.254497 4.192136 2.503767 3.210265 2.260919 19 H 3.852418 4.773569 4.270312 3.503314 2.132501 20 H 4.340266 5.374961 4.024216 4.470921 2.529508 21 O 4.973101 5.726249 4.319590 5.605762 4.602983 22 O 3.511233 4.145956 3.861675 3.919249 3.654802 16 17 18 19 20 16 H 0.000000 17 C 2.243116 0.000000 18 H 2.790373 1.081239 0.000000 19 H 2.543128 3.276165 4.267627 0.000000 20 H 3.389630 2.180837 3.145060 2.873708 0.000000 21 O 5.605820 3.614354 4.042021 5.134880 2.651390 22 O 4.569912 3.978992 4.858410 2.657452 3.132467 21 22 21 O 0.000000 22 O 3.949430 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): 1.2615470 0.7535734 0.7152956 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 433.9912307565 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000302 0.000364 0.000006 Rot= 1.000000 0.000028 0.000031 0.000027 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) = -0.159744141096 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=1.49D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=7.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.75D-05 Max=2.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.20D-06 Max=4.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.96D-07 Max=2.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.74D-08 Max=3.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.73D-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 -0.028684966 0.011544743 -0.006699737 2 6 0.013308671 -0.004066636 -0.006495606 3 6 0.010687279 -0.004345730 -0.004278166 4 8 0.004038826 0.000431137 -0.000380906 5 6 -0.005161286 -0.002463775 -0.000098180 6 8 0.001343359 -0.002907292 0.000176816 7 6 0.001077650 0.002074767 0.000062278 8 1 -0.000005727 0.000119179 0.000025331 9 1 0.000173983 0.000292300 0.000020726 10 1 0.000089236 0.000227639 0.000035134 11 6 0.000016594 -0.000332101 0.000409363 12 1 -0.000044367 -0.000016656 0.000134668 13 1 0.000042053 0.000101620 0.000010025 14 1 0.000038887 -0.000002249 -0.000038807 15 6 -0.002996115 -0.007457459 0.010204034 16 1 0.001000347 -0.002684501 0.000856400 17 6 0.002573633 0.005302742 0.006301065 18 1 -0.000837409 0.001933711 0.000389634 19 1 -0.004486809 0.003594584 -0.002010921 20 1 -0.000119867 0.001723063 0.000534894 21 8 0.005660060 0.000992017 0.002508008 22 8 0.002285967 -0.004061104 -0.001666053 ------------------------------------------------------------------- Cartesian Forces: Max 0.028684966 RMS 0.005243668 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 = 0.000000720 at pt 45 Maximum DWI gradient std dev = 0.002079371 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 1.92523 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989053 -0.810931 0.142994 2 6 0 0.320170 -1.420699 -0.196096 3 6 0 1.546346 -0.727507 0.191352 4 8 0 1.707806 0.358899 -0.651166 5 6 0 -1.426166 0.356524 0.891302 6 8 0 -1.291114 1.585018 0.262710 7 6 0 2.867437 1.192517 -0.399505 8 1 0 2.620092 1.884265 0.413374 9 1 0 3.733476 0.576254 -0.131365 10 1 0 3.013893 1.711912 -1.350937 11 6 0 -1.222875 1.726566 -1.169746 12 1 0 -1.281592 2.817248 -1.294645 13 1 0 -0.249600 1.351515 -1.514202 14 1 0 -2.063574 1.234904 -1.663341 15 6 0 -1.731502 -1.258547 -1.118614 16 1 0 -2.461908 -1.737422 -1.760224 17 6 0 -0.308744 -1.232984 -1.389278 18 1 0 0.156492 -0.967357 -2.328736 19 1 0 -2.856596 -1.208702 0.691090 20 1 0 -0.077436 -2.050730 0.615728 21 8 0 2.287247 -0.962913 1.109498 22 8 0 -1.278785 0.423230 2.089818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412325 0.000000 3 C 3.536713 1.460868 0.000000 4 O 3.958024 2.302083 1.384262 0.000000 5 C 1.496582 2.718574 3.240506 3.492992 0.000000 6 O 2.498405 3.441086 3.661153 3.366312 1.386566 7 C 5.281440 3.654975 2.404347 1.450172 4.560712 8 H 5.346158 4.072331 2.832592 2.071775 4.351392 9 H 5.894650 3.955081 2.566608 2.102564 5.264602 10 H 5.798796 4.289878 3.237764 2.006536 5.155466 11 C 2.957906 3.637892 3.942543 3.275413 2.483195 12 H 3.966232 4.661829 4.771866 3.923525 3.294606 13 H 3.232363 3.122053 3.233677 2.358295 2.856705 14 H 2.730173 3.858403 4.508044 4.001898 2.775615 15 C 1.363212 2.255369 3.569635 3.829292 2.596429 16 H 2.168921 3.207299 4.571069 4.796987 3.533830 17 C 2.312882 1.361783 2.489027 2.673083 2.996033 18 H 3.276779 2.186427 2.887917 2.641925 3.824410 19 H 1.100573 3.305130 4.457261 5.009270 2.129823 20 H 2.326984 1.101856 2.137213 3.255521 2.773064 21 O 4.386795 2.404898 1.203056 2.276593 3.946893 22 O 2.412003 3.343969 3.593012 4.054239 1.209385 6 7 8 9 10 6 O 0.000000 7 C 4.229199 0.000000 8 H 3.925529 1.095658 0.000000 9 H 5.139981 1.096222 1.802015 0.000000 10 H 4.599243 1.093820 1.815923 1.815179 0.000000 11 C 1.441049 4.196324 4.159271 5.192964 4.240666 12 H 1.985909 4.544829 4.360152 5.614819 4.435778 13 H 2.072846 3.314174 3.497785 4.286976 3.287389 14 H 2.104507 5.090574 5.164411 6.032127 5.109383 15 C 3.191843 5.260710 5.582170 5.848687 5.603247 16 H 4.062220 6.232016 6.608167 6.810952 6.484583 17 C 3.411049 4.117139 4.641646 4.603828 4.440023 18 H 3.914815 3.966889 4.660498 4.472806 4.037241 19 H 3.230962 6.302365 6.295846 6.876885 6.867495 20 H 3.849195 4.496846 4.775122 4.688522 5.251815 21 O 4.473664 2.694363 2.949881 2.449562 3.706271 22 O 2.165231 4.896906 4.488466 5.484508 5.650361 11 12 13 14 15 11 C 0.000000 12 H 1.099380 0.000000 13 H 1.098443 1.805987 0.000000 14 H 1.091852 1.803121 1.823826 0.000000 15 C 3.028567 4.104329 3.027367 2.573771 0.000000 16 H 3.726000 4.728101 3.807409 3.000463 1.083733 17 C 3.105281 4.166506 2.588193 3.040561 1.448500 18 H 3.240853 4.178597 2.491093 3.197092 2.261351 19 H 3.840254 4.757316 4.267839 3.484744 2.131513 20 H 4.332195 5.366258 4.017650 4.464783 2.524168 21 O 4.974858 5.727665 4.321571 5.607912 4.604587 22 O 3.510921 4.145590 3.861333 3.919300 3.650666 16 17 18 19 20 16 H 0.000000 17 C 2.242359 0.000000 18 H 2.787871 1.081473 0.000000 19 H 2.538555 3.289387 4.272738 0.000000 20 H 3.380682 2.177673 3.146154 2.904896 0.000000 21 O 5.602646 3.613308 4.044946 5.166682 2.649317 22 O 4.570669 3.973428 4.849471 2.666295 3.120362 21 22 21 O 0.000000 22 O 3.949558 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): 1.2629291 0.7521582 0.7138268 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 433.8844306272 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000290 0.000356 -0.000005 Rot= 1.000000 0.000025 0.000031 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) = -0.162178366111 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.49D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=7.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.68D-05 Max=2.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.09D-06 Max=4.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=1.30D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.89D-07 Max=2.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.52D-08 Max=3.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.17D-09 Max=7.15D-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 -0.027807694 0.011578848 -0.006698656 2 6 0.012500329 -0.003724055 -0.005740882 3 6 0.010642555 -0.004202311 -0.004143181 4 8 0.004363091 0.000304869 -0.000407529 5 6 -0.005833533 -0.002171002 -0.000178515 6 8 0.001469287 -0.002828293 0.000206968 7 6 0.001190541 0.002218602 0.000067599 8 1 -0.000012111 0.000125920 0.000025536 9 1 0.000193118 0.000319759 0.000022130 10 1 0.000089253 0.000242886 0.000035877 11 6 -0.000008365 -0.000304539 0.000414197 12 1 -0.000048220 -0.000014411 0.000137423 13 1 0.000040527 0.000102752 0.000011794 14 1 0.000038229 -0.000002164 -0.000037707 15 6 -0.002832195 -0.007502877 0.009895749 16 1 0.000972451 -0.002565819 0.000850655 17 6 0.001859992 0.005061321 0.006233585 18 1 -0.000861643 0.001811550 0.000396035 19 1 -0.004315950 0.003548144 -0.002055591 20 1 0.000037279 0.001460410 0.000432243 21 8 0.006001128 0.000980658 0.002362302 22 8 0.002321931 -0.004440247 -0.001830034 ------------------------------------------------------------------- Cartesian Forces: Max 0.027807694 RMS 0.005119642 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= -0.0000034208 Current lowest Hessian eigenvalue = 0.0000003982 Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000566 at pt 45 Maximum DWI gradient std dev = 0.002018730 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.10024 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004642 -0.804312 0.139153 2 6 0 0.327085 -1.422722 -0.199184 3 6 0 1.552389 -0.729859 0.189028 4 8 0 1.709746 0.359000 -0.651348 5 6 0 -1.429668 0.355372 0.891178 6 8 0 -1.290459 1.583831 0.262805 7 6 0 2.868150 1.193825 -0.399464 8 1 0 2.619986 1.885145 0.413549 9 1 0 3.734857 0.578522 -0.131208 10 1 0 3.014497 1.713614 -1.350690 11 6 0 -1.222888 1.726402 -1.169509 12 1 0 -1.281934 2.817161 -1.293707 13 1 0 -0.249330 1.352215 -1.514117 14 1 0 -2.063318 1.234891 -1.663592 15 6 0 -1.733079 -1.262824 -1.113047 16 1 0 -2.455584 -1.754575 -1.754612 17 6 0 -0.307859 -1.230175 -1.385710 18 1 0 0.150624 -0.955402 -2.326123 19 1 0 -2.885767 -1.184992 0.677278 20 1 0 -0.076795 -2.041709 0.618483 21 8 0 2.289891 -0.962498 1.110473 22 8 0 -1.277790 0.421245 2.088996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435950 0.000000 3 C 3.558159 1.460184 0.000000 4 O 3.971758 2.300160 1.384415 0.000000 5 C 1.496998 2.727029 3.250139 3.497902 0.000000 6 O 2.495711 3.445176 3.666113 3.367063 1.386846 7 C 5.294030 3.652867 2.403770 1.449923 4.565084 8 H 5.356832 4.071218 2.833446 2.071632 4.355230 9 H 5.909921 3.952531 2.564679 2.102334 5.269476 10 H 5.809590 4.287744 3.237137 2.006598 5.159592 11 C 2.954361 3.641555 3.947278 3.276983 2.483729 12 H 3.961118 4.665139 4.776320 3.924962 3.294837 13 H 3.234970 3.124353 3.237580 2.359836 2.858730 14 H 2.722440 3.862825 4.512846 4.003478 2.775232 15 C 1.360877 2.259422 3.574038 3.833604 2.593750 16 H 2.166263 3.205110 4.570736 4.799413 3.536183 17 C 2.320698 1.359439 2.488100 2.671235 2.992764 18 H 3.278046 2.184810 2.888217 2.638823 3.816605 19 H 1.100399 3.338731 4.488069 5.026719 2.130423 20 H 2.340406 1.102199 2.135327 3.250785 2.765977 21 O 4.405849 2.404083 1.202951 2.277485 3.952214 22 O 2.414993 3.348373 3.597893 4.054470 1.209204 6 7 8 9 10 6 O 0.000000 7 C 4.229034 0.000000 8 H 3.924932 1.095672 0.000000 9 H 5.140009 1.096239 1.801933 0.000000 10 H 4.599223 1.093814 1.815930 1.815073 0.000000 11 C 1.440977 4.196808 4.159201 5.193739 4.241276 12 H 1.985927 4.545116 4.359857 5.615255 4.436257 13 H 2.072449 3.314546 3.497554 4.287748 3.287839 14 H 2.104774 5.091078 5.164366 6.033063 5.109920 15 C 3.192542 5.264563 5.584745 5.852596 5.608488 16 H 4.070926 6.234711 6.611346 6.811779 6.489474 17 C 3.406132 4.115275 4.638408 4.603120 4.439051 18 H 3.902175 3.964358 4.655347 4.474069 4.034462 19 H 3.222294 6.318679 6.309407 6.899007 6.879513 20 H 3.839795 4.491948 4.768103 4.685759 5.247493 21 O 4.474510 2.695185 2.950209 2.450396 3.707284 22 O 2.164888 4.896747 4.488071 5.484585 5.650256 11 12 13 14 15 11 C 0.000000 12 H 1.099394 0.000000 13 H 1.098447 1.805801 0.000000 14 H 1.091798 1.803040 1.823913 0.000000 15 C 3.032978 4.108825 3.033282 2.578903 0.000000 16 H 3.738861 4.742431 3.818055 3.016465 1.084176 17 C 3.102477 4.163918 2.586243 3.038980 1.451434 18 H 3.227439 4.165373 2.478793 3.184002 2.261503 19 H 3.827794 4.740706 4.265025 3.465823 2.130731 20 H 4.325402 5.358866 4.012041 4.459848 2.519550 21 O 4.976758 5.729209 4.323658 5.610204 4.606357 22 O 3.510599 4.145252 3.860941 3.919310 3.646431 16 17 18 19 20 16 H 0.000000 17 C 2.241384 0.000000 18 H 2.785251 1.081704 0.000000 19 H 2.534477 3.302056 4.277009 0.000000 20 H 3.372338 2.174573 3.146821 2.937303 0.000000 21 O 5.599610 3.612602 4.048050 5.198520 2.647255 22 O 4.571074 3.967561 4.840331 2.675544 3.109814 21 22 21 O 0.000000 22 O 3.949760 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): 1.2643229 0.7507012 0.7123031 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 433.7717660319 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000278 0.000348 -0.000014 Rot= 1.000000 0.000023 0.000031 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) = -0.164538607129 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.49D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=7.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.98D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.94D-07 Max=1.24D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.82D-07 Max=1.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.33D-08 Max=3.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.63D-09 Max=6.12D-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 -0.026733263 0.011491431 -0.006676879 2 6 0.011646716 -0.003368110 -0.004992051 3 6 0.010474024 -0.004010975 -0.003959797 4 8 0.004671360 0.000165627 -0.000439180 5 6 -0.006414810 -0.001868376 -0.000268265 6 8 0.001579094 -0.002699760 0.000236586 7 6 0.001298198 0.002347759 0.000074885 8 1 -0.000018826 0.000131752 0.000025506 9 1 0.000211416 0.000345634 0.000023669 10 1 0.000087953 0.000256397 0.000036345 11 6 -0.000035261 -0.000266738 0.000414853 12 1 -0.000051844 -0.000011633 0.000137310 13 1 0.000038172 0.000102924 0.000013309 14 1 0.000036795 -0.000001906 -0.000035624 15 6 -0.002707411 -0.007446276 0.009549319 16 1 0.000930794 -0.002430594 0.000840318 17 6 0.001192237 0.004759801 0.006184633 18 1 -0.000875876 0.001684674 0.000403869 19 1 -0.004106580 0.003461056 -0.002077042 20 1 0.000171826 0.001207190 0.000345011 21 8 0.006299521 0.000954673 0.002162127 22 8 0.002305764 -0.004804549 -0.001998902 ------------------------------------------------------------------- Cartesian Forces: Max 0.026733263 RMS 0.004968065 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 = 0.000000442 at pt 45 Maximum DWI gradient std dev = 0.001994634 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.27526 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020134 -0.797526 0.135191 2 6 0 0.333747 -1.424611 -0.201944 3 6 0 1.558528 -0.732174 0.186738 4 8 0 1.711892 0.359041 -0.651552 5 6 0 -1.433616 0.354357 0.890993 6 8 0 -1.289735 1.582666 0.262916 7 6 0 2.868951 1.195254 -0.399417 8 1 0 2.619828 1.886095 0.413730 9 1 0 3.736415 0.581050 -0.131035 10 1 0 3.015111 1.715469 -1.350432 11 6 0 -1.222917 1.726257 -1.169263 12 1 0 -1.282312 2.817091 -1.292745 13 1 0 -0.249069 1.352941 -1.514019 14 1 0 -2.063065 1.234880 -1.663834 15 6 0 -1.734651 -1.267203 -1.107489 16 1 0 -2.449347 -1.771375 -1.748872 17 6 0 -0.307323 -1.227452 -1.382034 18 1 0 0.144464 -0.943899 -2.323345 19 1 0 -2.914468 -1.161123 0.662876 20 1 0 -0.075243 -2.034054 0.620751 21 8 0 2.292758 -0.962082 1.111385 22 8 0 -1.276776 0.419027 2.088069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.459197 0.000000 3 C 3.579629 1.459668 0.000000 4 O 3.985553 2.298445 1.384558 0.000000 5 C 1.497356 2.735473 3.260284 3.503383 0.000000 6 O 2.493012 3.448986 3.671087 3.367978 1.387056 7 C 5.306611 3.651020 2.403282 1.449692 4.569940 8 H 5.367370 4.070135 2.834293 2.071489 4.359406 9 H 5.925302 3.950425 2.562953 2.102122 5.274955 10 H 5.820302 4.285889 3.236585 2.006666 5.164086 11 C 2.950701 3.645117 3.952095 3.278782 2.484182 12 H 3.955861 4.668354 4.780849 3.926627 3.294945 13 H 3.237448 3.126661 3.241555 2.361579 2.860840 14 H 2.714592 3.867134 4.517726 4.005260 2.774647 15 C 1.358805 2.263418 3.578590 3.838126 2.591141 16 H 2.163861 3.202942 4.570512 4.801947 3.538267 17 C 2.328203 1.357370 2.487518 2.669793 2.989534 18 H 3.278919 2.183405 2.888758 2.636167 3.808908 19 H 1.100222 3.371682 4.518672 5.043990 2.131113 20 H 2.355285 1.102506 2.133651 3.246462 2.760927 21 O 4.425051 2.403434 1.202882 2.278315 3.958213 22 O 2.417915 3.352155 3.602675 4.054782 1.209037 6 7 8 9 10 6 O 0.000000 7 C 4.228881 0.000000 8 H 3.924219 1.095688 0.000000 9 H 5.140098 1.096252 1.801854 0.000000 10 H 4.599155 1.093809 1.815937 1.814970 0.000000 11 C 1.440910 4.197382 4.159100 5.194650 4.241912 12 H 1.985936 4.545479 4.359531 5.615788 4.436749 13 H 2.072018 3.315004 3.497290 4.288652 3.288321 14 H 2.105079 5.091669 5.164285 6.034147 5.110485 15 C 3.193386 5.268606 5.587387 5.856796 5.613875 16 H 4.079409 6.237484 6.614414 6.812851 6.494392 17 C 3.401141 4.113849 4.635425 4.602988 4.438508 18 H 3.889628 3.962361 4.650578 4.475914 4.032296 19 H 3.213737 6.334739 6.322662 6.920962 6.891161 20 H 3.831931 4.487477 4.761706 4.683235 5.243547 21 O 4.475477 2.696037 2.950561 2.451327 3.708317 22 O 2.164579 4.896648 4.487675 5.484775 5.650163 11 12 13 14 15 11 C 0.000000 12 H 1.099407 0.000000 13 H 1.098455 1.805628 0.000000 14 H 1.091741 1.802962 1.823997 0.000000 15 C 3.037513 4.113440 3.039305 2.584143 0.000000 16 H 3.751466 4.756473 3.828541 3.032163 1.084597 17 C 3.099675 4.161359 2.584423 3.037289 1.454036 18 H 3.214244 4.152454 2.466850 3.170996 2.261395 19 H 3.815107 4.723830 4.261894 3.446636 2.130121 20 H 4.319866 5.352765 4.007392 4.456085 2.515653 21 O 4.978805 5.730891 4.325848 5.612635 4.608311 22 O 3.510265 4.144953 3.860493 3.919265 3.642061 16 17 18 19 20 16 H 0.000000 17 C 2.240243 0.000000 18 H 2.782551 1.081934 0.000000 19 H 2.530864 3.314101 4.280394 0.000000 20 H 3.364592 2.171547 3.147128 2.970687 0.000000 21 O 5.596748 3.612199 4.051280 5.230295 2.645237 22 O 4.571093 3.961357 4.830949 2.685160 3.100695 21 22 21 O 0.000000 22 O 3.950057 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): 1.2657347 0.7492053 0.7107240 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 433.6536390833 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000266 0.000339 -0.000022 Rot= 1.000000 0.000021 0.000031 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) = -0.166813594911 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.49D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.30D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.88D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.70D-07 Max=1.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=1.76D-07 Max=1.85D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.16D-08 Max=3.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.14D-09 Max=5.18D-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 -0.025522830 0.011301105 -0.006632608 2 6 0.010781997 -0.003015677 -0.004264002 3 6 0.010202233 -0.003781332 -0.003739188 4 8 0.004959776 0.000018629 -0.000477884 5 6 -0.006894274 -0.001566517 -0.000366453 6 8 0.001670873 -0.002529239 0.000265630 7 6 0.001398686 0.002460563 0.000084536 8 1 -0.000025717 0.000136587 0.000025317 9 1 0.000228509 0.000369454 0.000025366 10 1 0.000085568 0.000268035 0.000036631 11 6 -0.000063618 -0.000219073 0.000411889 12 1 -0.000055157 -0.000008337 0.000134463 13 1 0.000035051 0.000102337 0.000014505 14 1 0.000034578 -0.000001320 -0.000032598 15 6 -0.002623399 -0.007301054 0.009176960 16 1 0.000878485 -0.002285558 0.000826282 17 6 0.000585104 0.004415114 0.006154702 18 1 -0.000880806 0.001557950 0.000413313 19 1 -0.003870847 0.003340691 -0.002076316 20 1 0.000282921 0.000973155 0.000274527 21 8 0.006555683 0.000914654 0.001916288 22 8 0.002237187 -0.005150169 -0.002171356 ------------------------------------------------------------------- Cartesian Forces: Max 0.025522830 RMS 0.004797798 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 = 0.000000344 at pt 33 Maximum DWI gradient std dev = 0.001996674 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.45028 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035505 -0.790596 0.131098 2 6 0 0.340158 -1.426369 -0.204375 3 6 0 1.564733 -0.734436 0.184496 4 8 0 1.714258 0.359015 -0.651785 5 6 0 -1.437997 0.353484 0.890736 6 8 0 -1.288941 1.581539 0.263046 7 6 0 2.869846 1.196807 -0.399361 8 1 0 2.619613 1.887118 0.413916 9 1 0 3.738160 0.583852 -0.130841 10 1 0 3.015730 1.717482 -1.350162 11 6 0 -1.222966 1.726138 -1.169010 12 1 0 -1.282730 2.817045 -1.291771 13 1 0 -0.248823 1.353690 -1.513909 14 1 0 -2.062820 1.234876 -1.664060 15 6 0 -1.736249 -1.271655 -1.101935 16 1 0 -2.443251 -1.787797 -1.742997 17 6 0 -0.307121 -1.224837 -1.378217 18 1 0 0.138033 -0.932831 -2.320371 19 1 0 -2.942598 -1.137218 0.647942 20 1 0 -0.072876 -2.027690 0.622632 21 8 0 2.295856 -0.961669 1.112212 22 8 0 -1.275764 0.416559 2.087021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482041 0.000000 3 C 3.601072 1.459307 0.000000 4 O 3.999405 2.296938 1.384687 0.000000 5 C 1.497659 2.743899 3.270891 3.509433 0.000000 6 O 2.490340 3.452529 3.676053 3.369078 1.387203 7 C 5.319176 3.649438 2.402896 1.449481 4.575266 8 H 5.377757 4.069078 2.835128 2.071349 4.363897 9 H 5.940786 3.948774 2.561466 2.101931 5.281032 10 H 5.830915 4.284310 3.236120 2.006737 5.168927 11 C 2.946940 3.648586 3.956977 3.280828 2.484547 12 H 3.950481 4.671484 4.785439 3.928541 3.294933 13 H 3.239791 3.128979 3.245586 2.363540 2.863017 14 H 2.706635 3.871332 4.522664 4.007263 2.773849 15 C 1.356962 2.267381 3.583293 3.842879 2.588584 16 H 2.161689 3.200836 4.570419 4.804626 3.540080 17 C 2.335361 1.355540 2.487247 2.668757 2.986323 18 H 3.279360 2.182171 2.889496 2.633919 3.801274 19 H 1.100042 3.403901 4.548961 5.061059 2.131892 20 H 2.371481 1.102780 2.132189 3.242584 2.757794 21 O 4.444384 2.402937 1.202844 2.279068 3.964889 22 O 2.420757 3.355307 3.607327 4.055194 1.208882 6 7 8 9 10 6 O 0.000000 7 C 4.228748 0.000000 8 H 3.923383 1.095703 0.000000 9 H 5.140260 1.096261 1.801780 0.000000 10 H 4.599034 1.093804 1.815946 1.814874 0.000000 11 C 1.440849 4.198054 4.158964 5.195709 4.242574 12 H 1.985943 4.545927 4.359176 5.616427 4.437252 13 H 2.071553 3.315557 3.496996 4.289704 3.288839 14 H 2.105422 5.092358 5.164164 6.035393 5.111077 15 C 3.194366 5.272858 5.590097 5.861322 5.619418 16 H 4.087672 6.240370 6.617392 6.814222 6.499367 17 C 3.396095 4.112862 4.632686 4.603434 4.438397 18 H 3.877158 3.960863 4.646147 4.478313 4.030708 19 H 3.205365 6.350514 6.335580 6.942703 6.902420 20 H 3.825526 4.483466 4.755921 4.681012 5.240011 21 O 4.476580 2.696913 2.950936 2.452358 3.709361 22 O 2.164310 4.896627 4.487291 5.485101 5.650092 11 12 13 14 15 11 C 0.000000 12 H 1.099418 0.000000 13 H 1.098466 1.805469 0.000000 14 H 1.091681 1.802886 1.824075 0.000000 15 C 3.042158 4.118153 3.045422 2.589465 0.000000 16 H 3.763814 4.770218 3.838872 3.047541 1.084995 17 C 3.096901 4.158857 2.582753 3.035519 1.456342 18 H 3.201261 4.139826 2.455243 3.158078 2.261044 19 H 3.802270 4.706787 4.258480 3.427272 2.129654 20 H 4.315544 5.347911 4.003686 4.453445 2.512475 21 O 4.981004 5.732722 4.328140 5.615208 4.610468 22 O 3.509918 4.144710 3.859990 3.919147 3.637521 16 17 18 19 20 16 H 0.000000 17 C 2.238982 0.000000 18 H 2.779812 1.082166 0.000000 19 H 2.527685 3.325468 4.282867 0.000000 20 H 3.357444 2.168603 3.147135 3.004811 0.000000 21 O 5.594090 3.612061 4.054585 5.261917 2.643290 22 O 4.570695 3.954785 4.821284 2.695090 3.092852 21 22 21 O 0.000000 22 O 3.950473 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): 1.2671703 0.7476728 0.7090887 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 433.5304549021 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000255 0.000331 -0.000027 Rot= 1.000000 0.000019 0.000031 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) = -0.168995899535 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=1.49D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=6.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.53D-05 Max=2.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.77D-06 Max=4.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.46D-07 Max=1.15D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.70D-07 Max=1.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.00D-08 Max=3.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.72D-09 Max=4.37D-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 -0.024225863 0.011025005 -0.006563017 2 6 0.009929460 -0.002678336 -0.003565027 3 6 0.009847621 -0.003522504 -0.003492071 4 8 0.005224399 -0.000131095 -0.000525352 5 6 -0.007266550 -0.001273404 -0.000472063 6 8 0.001743535 -0.002324769 0.000293952 7 6 0.001490331 0.002555587 0.000096739 8 1 -0.000032641 0.000140323 0.000025048 9 1 0.000244059 0.000390781 0.000027240 10 1 0.000082391 0.000277714 0.000036838 11 6 -0.000093000 -0.000161995 0.000405871 12 1 -0.000058086 -0.000004521 0.000129166 13 1 0.000031235 0.000101196 0.000015319 14 1 0.000031592 -0.000000250 -0.000028707 15 6 -0.002576687 -0.007081366 0.008786935 16 1 0.000818538 -0.002135829 0.000809062 17 6 0.000045938 0.004042658 0.006140998 18 1 -0.000877190 0.001434458 0.000424207 19 1 -0.003619090 0.003194136 -0.002054818 20 1 0.000371409 0.000764154 0.000220633 21 8 0.006771042 0.000861445 0.001634462 22 8 0.002117557 -0.005473388 -0.002345414 ------------------------------------------------------------------- Cartesian Forces: Max 0.024225863 RMS 0.004615675 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 = 0.000000266 at pt 33 Maximum DWI gradient std dev = 0.002015125 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.62529 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050736 -0.783544 0.126873 2 6 0 0.346323 -1.427998 -0.206474 3 6 0 1.570976 -0.736628 0.182316 4 8 0 1.716857 0.358915 -0.652054 5 6 0 -1.442790 0.352754 0.890395 6 8 0 -1.288080 1.580465 0.263195 7 6 0 2.870838 1.198489 -0.399294 8 1 0 2.619334 1.888214 0.414110 9 1 0 3.740101 0.586939 -0.130622 10 1 0 3.016352 1.719656 -1.349878 11 6 0 -1.223036 1.726054 -1.168750 12 1 0 -1.283188 2.817028 -1.290802 13 1 0 -0.248597 1.354465 -1.513789 14 1 0 -2.062590 1.234881 -1.664264 15 6 0 -1.737900 -1.276154 -1.096383 16 1 0 -2.437345 -1.803822 -1.736987 17 6 0 -0.307237 -1.222346 -1.374228 18 1 0 0.131358 -0.922184 -2.317165 19 1 0 -2.970071 -1.113397 0.632547 20 1 0 -0.069784 -2.022522 0.624223 21 8 0 2.299194 -0.961266 1.112934 22 8 0 -1.274773 0.413825 2.085841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.504463 0.000000 3 C 3.622440 1.459083 0.000000 4 O 4.013315 2.295640 1.384800 0.000000 5 C 1.497911 2.752295 3.281907 3.516042 0.000000 6 O 2.487723 3.455824 3.680987 3.370388 1.387296 7 C 5.331717 3.648122 2.402622 1.449292 4.581043 8 H 5.387982 4.068042 2.835944 2.071214 4.368676 9 H 5.956368 3.947588 2.560247 2.101762 5.287691 10 H 5.841419 4.283007 3.235747 2.006804 5.174088 11 C 2.943095 3.651974 3.961905 3.283141 2.484819 12 H 3.945003 4.674540 4.790073 3.930723 3.294805 13 H 3.241999 3.131310 3.249660 2.365737 2.865244 14 H 2.698583 3.875428 4.527638 4.009501 2.772830 15 C 1.355317 2.271339 3.588150 3.847885 2.586062 16 H 2.159724 3.198831 4.570477 4.807484 3.541624 17 C 2.342144 1.353914 2.487255 2.668122 2.983108 18 H 3.279340 2.181072 2.890387 2.632036 3.793659 19 H 1.099857 3.435317 4.578839 5.077912 2.132762 20 H 2.388848 1.103024 2.130938 3.239168 2.756434 21 O 4.463831 2.402578 1.202836 2.279733 3.972230 22 O 2.423504 3.357824 3.611820 4.055729 1.208739 6 7 8 9 10 6 O 0.000000 7 C 4.228641 0.000000 8 H 3.922419 1.095719 0.000000 9 H 5.140505 1.096265 1.801713 0.000000 10 H 4.598860 1.093800 1.815954 1.814785 0.000000 11 C 1.440796 4.198833 4.158792 5.196925 4.243260 12 H 1.985955 4.546470 4.358796 5.617184 4.437765 13 H 2.071056 3.316218 3.496672 4.290916 3.289395 14 H 2.105799 5.093151 5.164000 6.036813 5.111702 15 C 3.195475 5.277335 5.592879 5.866200 5.625126 16 H 4.095722 6.243405 6.620298 6.815936 6.504426 17 C 3.391011 4.112311 4.630179 4.604456 4.438717 18 H 3.864753 3.959828 4.642006 4.481233 4.029659 19 H 3.197250 6.365983 6.348136 6.964192 6.913281 20 H 3.820485 4.479928 4.750721 4.679134 5.236907 21 O 4.477834 2.697806 2.951335 2.453484 3.710405 22 O 2.164085 4.896702 4.486934 5.485585 5.650054 11 12 13 14 15 11 C 0.000000 12 H 1.099427 0.000000 13 H 1.098482 1.805324 0.000000 14 H 1.091620 1.802812 1.824148 0.000000 15 C 3.046896 4.122948 3.051624 2.594843 0.000000 16 H 3.775906 4.783661 3.849053 3.062588 1.085371 17 C 3.094183 4.156438 2.581253 3.033702 1.458386 18 H 3.188480 4.127477 2.443953 3.145253 2.260471 19 H 3.789365 4.689679 4.254823 3.407825 2.129303 20 H 4.312373 5.344241 4.000888 4.451867 2.510012 21 O 4.983360 5.734712 4.330534 5.617922 4.612847 22 O 3.509556 4.144535 3.859427 3.918938 3.632777 16 17 18 19 20 16 H 0.000000 17 C 2.237647 0.000000 18 H 2.777071 1.082401 0.000000 19 H 2.524911 3.336120 4.284416 0.000000 20 H 3.350893 2.165750 3.146897 3.039447 0.000000 21 O 5.591668 3.612149 4.057908 5.293304 2.641431 22 O 4.569852 3.947817 4.811298 2.705274 3.086116 21 22 21 O 0.000000 22 O 3.951034 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): 1.2686355 0.7461063 0.7073968 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 433.4026092292 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000245 0.000323 -0.000030 Rot= 1.000000 0.000017 0.000030 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) = -0.171081061370 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.49D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=6.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.67D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.23D-07 Max=1.11D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.65D-07 Max=1.72D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.87D-08 Max=2.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.46D-09 Max=3.84D-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 -0.022881758 0.010678639 -0.006465625 2 6 0.009104020 -0.002362972 -0.002899263 3 6 0.009429770 -0.003243217 -0.003228458 4 8 0.005461391 -0.000278936 -0.000582810 5 6 -0.007530952 -0.000994921 -0.000583906 6 8 0.001796685 -0.002094593 0.000321264 7 6 0.001571770 0.002631671 0.000111454 8 1 -0.000039479 0.000142849 0.000024780 9 1 0.000257763 0.000409232 0.000029312 10 1 0.000078754 0.000285402 0.000037078 11 6 -0.000122990 -0.000096032 0.000397348 12 1 -0.000060566 -0.000000176 0.000121821 13 1 0.000026799 0.000099702 0.000015688 14 1 0.000027876 0.000001453 -0.000024065 15 6 -0.002560658 -0.006801355 0.008385209 16 1 0.000753738 -0.001985198 0.000788942 17 6 -0.000422989 0.003655939 0.006139137 18 1 -0.000865801 0.001315955 0.000436150 19 1 -0.003359908 0.003028044 -0.002014335 20 1 0.000439142 0.000582911 0.000182185 21 8 0.006947675 0.000796206 0.001326577 22 8 0.001949719 -0.005770603 -0.002518482 ------------------------------------------------------------------- Cartesian Forces: Max 0.022881758 RMS 0.004426979 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 = 0.000000207 at pt 28 Maximum DWI gradient std dev = 0.002041945 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.80031 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.065807 -0.776394 0.122515 2 6 0 0.352247 -1.429504 -0.208234 3 6 0 1.577232 -0.738736 0.180210 4 8 0 1.719698 0.358736 -0.652369 5 6 0 -1.447966 0.352171 0.889958 6 8 0 -1.287154 1.579461 0.263365 7 6 0 2.871933 1.200300 -0.399212 8 1 0 2.618987 1.889380 0.414313 9 1 0 3.742242 0.590316 -0.130375 10 1 0 3.016974 1.721993 -1.349577 11 6 0 -1.223131 1.726014 -1.168483 12 1 0 -1.283688 2.817048 -1.289849 13 1 0 -0.248398 1.355265 -1.513662 14 1 0 -2.062381 1.234904 -1.664438 15 6 0 -1.739629 -1.280673 -1.090831 16 1 0 -2.431669 -1.819431 -1.730845 17 6 0 -0.307657 -1.219994 -1.370040 18 1 0 0.124466 -0.911941 -2.313696 19 1 0 -2.996814 -1.089776 0.616771 20 1 0 -0.066055 -2.018437 0.625622 21 8 0 2.302779 -0.960880 1.113530 22 8 0 -1.273831 0.410810 2.084516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.526447 0.000000 3 C 3.643690 1.458985 0.000000 4 O 4.027284 2.294555 1.384893 0.000000 5 C 1.498117 2.760645 3.293272 3.523196 0.000000 6 O 2.485194 3.458889 3.685872 3.371928 1.387343 7 C 5.344230 3.647076 2.402466 1.449125 4.587244 8 H 5.398035 4.067021 2.836732 2.071086 4.373711 9 H 5.972042 3.946872 2.559319 2.101617 5.294908 10 H 5.851808 4.281982 3.235474 2.006862 5.179539 11 C 2.939188 3.655296 3.966862 3.285736 2.484990 12 H 3.939455 4.677540 4.794740 3.933192 3.294566 13 H 3.244075 3.133665 3.253762 2.368185 2.867499 14 H 2.690452 3.879437 4.532633 4.011992 2.771581 15 C 1.353846 2.275319 3.593161 3.853162 2.583558 16 H 2.157945 3.196964 4.570702 4.810549 3.542900 17 C 2.348530 1.352465 2.487507 2.667885 2.979865 18 H 3.278840 2.180075 2.891382 2.630474 3.786016 19 H 1.099668 3.465871 4.608222 5.094545 2.133722 20 H 2.407238 1.103238 2.129887 3.236222 2.756689 21 O 4.483379 2.402341 1.202852 2.280300 3.980222 22 O 2.426134 3.359701 3.616130 4.056410 1.208606 6 7 8 9 10 6 O 0.000000 7 C 4.228566 0.000000 8 H 3.921323 1.095735 0.000000 9 H 5.140843 1.096264 1.801653 0.000000 10 H 4.598632 1.093797 1.815962 1.814707 0.000000 11 C 1.440752 4.199725 4.158581 5.198308 4.243972 12 H 1.985978 4.547118 4.358394 5.618068 4.438289 13 H 2.070532 3.316998 3.496321 4.292300 3.289996 14 H 2.106210 5.094060 5.163792 6.038418 5.112362 15 C 3.196708 5.282051 5.595732 5.871455 5.631006 16 H 4.103566 6.246617 6.623149 6.818033 6.509591 17 C 3.385908 4.112192 4.627890 4.606048 4.439469 18 H 3.852402 3.959215 4.638110 4.484637 4.029112 19 H 3.189460 6.381133 6.360312 6.985400 6.923743 20 H 3.816698 4.476866 4.746065 4.677633 5.234243 21 O 4.479255 2.698708 2.951757 2.454702 3.711439 22 O 2.163911 4.896892 4.486621 5.486251 5.650062 11 12 13 14 15 11 C 0.000000 12 H 1.099433 0.000000 13 H 1.098502 1.805194 0.000000 14 H 1.091559 1.802736 1.824213 0.000000 15 C 3.051715 4.127808 3.057895 2.600254 0.000000 16 H 3.787743 4.796799 3.859085 3.077296 1.085725 17 C 3.091549 4.154127 2.579942 3.031873 1.460200 18 H 3.175899 4.115400 2.432962 3.132536 2.259693 19 H 3.776474 4.672609 4.250972 3.388394 2.129052 20 H 4.310284 5.341683 3.998957 4.451283 2.508258 21 O 4.985882 5.736873 4.333032 5.620782 4.615467 22 O 3.509178 4.144444 3.858807 3.918621 3.627797 16 17 18 19 20 16 H 0.000000 17 C 2.236277 0.000000 18 H 2.774362 1.082642 0.000000 19 H 2.522516 3.346033 4.285050 0.000000 20 H 3.344948 2.162996 3.146462 3.074384 0.000000 21 O 5.589506 3.612428 4.061197 5.324384 2.639670 22 O 4.568539 3.940427 4.800955 2.715641 3.080314 21 22 21 O 0.000000 22 O 3.951769 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): 1.2701353 0.7445082 0.7056477 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 433.2704822065 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000234 0.000316 -0.000032 Rot= 1.000000 0.000015 0.000030 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) = -0.173066938396 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.48D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=6.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.61D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.01D-07 Max=1.07D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.60D-07 Max=1.67D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.79D-08 Max=2.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-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 -0.021521396 0.010275933 -0.006339158 2 6 0.008314562 -0.002072637 -0.002268461 3 6 0.008966884 -0.002951823 -0.002957306 4 8 0.005667198 -0.000420905 -0.000650889 5 6 -0.007690660 -0.000735383 -0.000700284 6 8 0.001830498 -0.001846852 0.000347118 7 6 0.001641934 0.002687941 0.000128437 8 1 -0.000046129 0.000144057 0.000024586 9 1 0.000269367 0.000424479 0.000031598 10 1 0.000074995 0.000291106 0.000037457 11 6 -0.000153193 -0.000021800 0.000386825 12 1 -0.000062544 0.000004714 0.000112925 13 1 0.000021828 0.000098042 0.000015557 14 1 0.000023484 0.000003930 -0.000018820 15 6 -0.002567259 -0.006474592 0.007976578 16 1 0.000686560 -0.001836432 0.000766078 17 6 -0.000822608 0.003266475 0.006144216 18 1 -0.000847425 0.001203284 0.000448593 19 1 -0.003100282 0.002848529 -0.001957012 20 1 0.000488453 0.000429838 0.000157475 21 8 0.007087936 0.000720446 0.001002147 22 8 0.001737796 -0.006038348 -0.002687660 ------------------------------------------------------------------- Cartesian Forces: Max 0.021521396 RMS 0.004235809 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 = 0.000000162 at pt 28 Maximum DWI gradient std dev = 0.002070734 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 2.97532 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080702 -0.769171 0.118032 2 6 0 0.357933 -1.430892 -0.209645 3 6 0 1.583475 -0.740744 0.178187 4 8 0 1.722791 0.358474 -0.652740 5 6 0 -1.453495 0.351734 0.889412 6 8 0 -1.286166 1.578539 0.263557 7 6 0 2.873130 1.202240 -0.399114 8 1 0 2.618565 1.890612 0.414525 9 1 0 3.744587 0.593986 -0.130094 10 1 0 3.017599 1.724494 -1.349256 11 6 0 -1.223251 1.726027 -1.168211 12 1 0 -1.284228 2.817112 -1.288927 13 1 0 -0.248233 1.356093 -1.513532 14 1 0 -2.062201 1.234953 -1.664574 15 6 0 -1.741459 -1.285184 -1.085283 16 1 0 -2.426260 -1.834608 -1.724579 17 6 0 -0.308363 -1.217795 -1.365627 18 1 0 0.117391 -0.902094 -2.309934 19 1 0 -3.022771 -1.066461 0.600702 20 1 0 -0.061771 -2.015318 0.626924 21 8 0 2.306619 -0.960515 1.113980 22 8 0 -1.272963 0.407501 2.083032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.547977 0.000000 3 C 3.664782 1.458997 0.000000 4 O 4.041316 2.293687 1.384965 0.000000 5 C 1.498280 2.768926 3.304926 3.530874 0.000000 6 O 2.482782 3.461742 3.690692 3.373720 1.387351 7 C 5.356712 3.646300 2.402431 1.448982 4.593838 8 H 5.407907 4.066010 2.837482 2.070969 4.378965 9 H 5.987801 3.946630 2.558700 2.101495 5.302654 10 H 5.862079 4.281238 3.235304 2.006906 5.185247 11 C 2.935243 3.658569 3.971833 3.288629 2.485056 12 H 3.933870 4.680500 4.799426 3.935963 3.294223 13 H 3.246027 3.136056 3.257883 2.370896 2.869762 14 H 2.682263 3.883374 4.537632 4.014747 2.770098 15 C 1.352525 2.279346 3.598327 3.858722 2.581055 16 H 2.156336 3.195269 4.571109 4.813842 3.543912 17 C 2.354506 1.351168 2.487969 2.668037 2.976567 18 H 3.277850 2.179151 2.892435 2.629189 3.778304 19 H 1.099475 3.495515 4.637037 5.110960 2.134773 20 H 2.426508 1.103427 2.129023 3.233742 2.758393 21 O 4.503012 2.402211 1.202891 2.280765 3.988845 22 O 2.428625 3.360933 3.620240 4.057264 1.208482 6 7 8 9 10 6 O 0.000000 7 C 4.228532 0.000000 8 H 3.920090 1.095750 0.000000 9 H 5.141282 1.096258 1.801603 0.000000 10 H 4.598354 1.093797 1.815970 1.814640 0.000000 11 C 1.440719 4.200739 4.158328 5.199867 4.244713 12 H 1.986020 4.547879 4.357974 5.619089 4.438825 13 H 2.069984 3.317908 3.495947 4.293871 3.290648 14 H 2.106649 5.095092 5.163537 6.040220 5.113066 15 C 3.198058 5.287016 5.598653 5.877105 5.637063 16 H 4.111214 6.250028 6.625956 6.820544 6.514882 17 C 3.380803 4.112496 4.625802 4.608199 4.440648 18 H 3.840100 3.958984 4.634410 4.488487 4.029029 19 H 3.182057 6.395958 6.372096 7.006303 6.933818 20 H 3.814051 4.474268 4.741898 4.676527 5.232017 21 O 4.480862 2.699611 2.952198 2.456002 3.712452 22 O 2.163791 4.897218 4.486370 5.487122 5.650132 11 12 13 14 15 11 C 0.000000 12 H 1.099435 0.000000 13 H 1.098525 1.805079 0.000000 14 H 1.091497 1.802660 1.824272 0.000000 15 C 3.056601 4.132719 3.064224 2.605676 0.000000 16 H 3.799329 4.809630 3.868969 3.091658 1.086057 17 C 3.089026 4.151948 2.578836 3.030065 1.461813 18 H 3.163522 4.103594 2.422261 3.119949 2.258727 19 H 3.763683 4.655681 4.246977 3.369076 2.128884 20 H 4.309200 5.340156 3.997841 4.451623 2.507210 21 O 4.988576 5.739217 4.335640 5.623792 4.618344 22 O 3.508783 4.144449 3.858130 3.918178 3.622553 16 17 18 19 20 16 H 0.000000 17 C 2.234904 0.000000 18 H 2.771712 1.082889 0.000000 19 H 2.520478 3.355199 4.284791 0.000000 20 H 3.339616 2.160349 3.145870 3.109427 0.000000 21 O 5.587630 3.612863 4.064397 5.355098 2.638011 22 O 4.566733 3.932593 4.790226 2.726113 3.075270 21 22 21 O 0.000000 22 O 3.952712 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): 1.2716745 0.7428808 0.7038414 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 433.1344417469 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000224 0.000309 -0.000031 Rot= 1.000000 0.000014 0.000029 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) = -0.174953214663 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.48D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=6.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=4.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.84D-07 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.56D-07 Max=1.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.70D-08 Max=2.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.12D-09 Max=3.49D-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 -0.020168691 0.009829420 -0.006183742 2 6 0.007565848 -0.001807526 -0.001673068 3 6 0.008475334 -0.002656103 -0.002686501 4 8 0.005838752 -0.000553782 -0.000729527 5 6 -0.007752013 -0.000497792 -0.000819355 6 8 0.001845596 -0.001589498 0.000370974 7 6 0.001700025 0.002723792 0.000147270 8 1 -0.000052506 0.000143851 0.000024522 9 1 0.000278672 0.000436270 0.000034098 10 1 0.000071435 0.000294868 0.000038063 11 6 -0.000183233 0.000059978 0.000374784 12 1 -0.000063975 0.000010161 0.000103025 13 1 0.000016408 0.000096390 0.000014880 14 1 0.000018496 0.000007303 -0.000013150 15 6 -0.002588050 -0.006113805 0.007565128 16 1 0.000619108 -0.001691505 0.000740603 17 6 -0.001155851 0.002883797 0.006151391 18 1 -0.000822854 0.001096708 0.000460917 19 1 -0.002845731 0.002661079 -0.001885306 20 1 0.000521825 0.000303789 0.000144504 21 8 0.007194338 0.000635953 0.000670017 22 8 0.001487068 -0.006273349 -0.002849528 ------------------------------------------------------------------- Cartesian Forces: Max 0.020168691 RMS 0.004045349 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 = 0.000000127 at pt 28 Maximum DWI gradient std dev = 0.002097147 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 3.15034 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.095406 -0.761899 0.113433 2 6 0 0.363382 -1.432165 -0.210695 3 6 0 1.589686 -0.742640 0.176255 4 8 0 1.726142 0.358124 -0.653179 5 6 0 -1.459341 0.351443 0.888744 6 8 0 -1.285120 1.577714 0.263773 7 6 0 2.874433 1.204306 -0.398995 8 1 0 2.618064 1.891905 0.414750 9 1 0 3.747135 0.597948 -0.129773 10 1 0 3.018228 1.727159 -1.348912 11 6 0 -1.223401 1.726105 -1.167933 12 1 0 -1.284808 2.817232 -1.288045 13 1 0 -0.248110 1.356953 -1.513404 14 1 0 -2.062059 1.235040 -1.664665 15 6 0 -1.743406 -1.289665 -1.079743 16 1 0 -2.421145 -1.849337 -1.718202 17 6 0 -0.309337 -1.215759 -1.360968 18 1 0 0.110168 -0.892636 -2.305853 19 1 0 -3.047897 -1.043549 0.584433 20 1 0 -0.057007 -2.013042 0.628216 21 8 0 2.310722 -0.960181 1.114267 22 8 0 -1.272199 0.403885 2.081378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.569037 0.000000 3 C 3.685678 1.459109 0.000000 4 O 4.055413 2.293043 1.385014 0.000000 5 C 1.498404 2.777111 3.316810 3.539050 0.000000 6 O 2.480515 3.464397 3.695431 3.375781 1.387329 7 C 5.369157 3.645795 2.402517 1.448864 4.600788 8 H 5.417588 4.064999 2.838181 2.070864 4.384395 9 H 6.003634 3.946859 2.558401 2.101400 5.310889 10 H 5.872232 4.280780 3.235240 2.006934 5.191177 11 C 2.931289 3.661810 3.976809 3.291831 2.485011 12 H 3.928281 4.683437 4.804121 3.939046 3.293780 13 H 3.247866 3.138495 3.262014 2.373882 2.872010 14 H 2.674044 3.887257 4.542625 4.017779 2.768376 15 C 1.351336 2.283442 3.603647 3.864574 2.578540 16 H 2.154882 3.193775 4.571708 4.817380 3.544667 17 C 2.360062 1.350003 2.488611 2.668567 2.973187 18 H 3.276369 2.178278 2.893498 2.628137 3.770483 19 H 1.099275 3.524212 4.665225 5.127164 2.135911 20 H 2.446514 1.103593 2.128329 3.231721 2.761378 21 O 4.522715 2.402172 1.202947 2.281124 3.998074 22 O 2.430952 3.361518 3.624141 4.058318 1.208366 6 7 8 9 10 6 O 0.000000 7 C 4.228543 0.000000 8 H 3.918718 1.095764 0.000000 9 H 5.141829 1.096248 1.801564 0.000000 10 H 4.598031 1.093798 1.815978 1.814586 0.000000 11 C 1.440698 4.201879 4.158032 5.201610 4.245489 12 H 1.986088 4.548761 4.357539 5.620255 4.439379 13 H 2.069416 3.318958 3.495555 4.295638 3.291364 14 H 2.107115 5.096255 5.163234 6.042227 5.113824 15 C 3.199519 5.292235 5.601635 5.883160 5.643300 16 H 4.118672 6.253654 6.628725 6.823488 6.520313 17 C 3.375712 4.113211 4.623897 4.610894 4.442252 18 H 3.827850 3.959095 4.630863 4.492737 4.029376 19 H 3.175094 6.410458 6.383478 7.026881 6.943523 20 H 3.812428 4.472117 4.738162 4.675822 5.230220 21 O 4.482670 2.700506 2.952655 2.457373 3.713436 22 O 2.163730 4.897702 4.486200 5.488220 5.650283 11 12 13 14 15 11 C 0.000000 12 H 1.099434 0.000000 13 H 1.098552 1.804977 0.000000 14 H 1.091437 1.802580 1.824322 0.000000 15 C 3.061544 4.137669 3.070596 2.611092 0.000000 16 H 3.810665 4.822153 3.878701 3.105670 1.086367 17 C 3.086639 4.149925 2.577952 3.028313 1.463251 18 H 3.151361 4.092068 2.411844 3.107523 2.257591 19 H 3.751073 4.638996 4.242892 3.349968 2.128791 20 H 4.309043 5.339579 3.997490 4.452816 2.506859 21 O 4.991452 5.741758 4.338362 5.626959 4.621493 22 O 3.508371 4.144564 3.857402 3.917593 3.617020 16 17 18 19 20 16 H 0.000000 17 C 2.233555 0.000000 18 H 2.769144 1.083144 0.000000 19 H 2.518777 3.363622 4.283679 0.000000 20 H 3.334910 2.157819 3.145158 3.144401 0.000000 21 O 5.586058 3.613422 4.067458 5.385394 2.636456 22 O 4.564416 3.924296 4.779090 2.736606 3.070816 21 22 21 O 0.000000 22 O 3.953897 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): 1.2732571 0.7412266 0.7019777 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 432.9948483940 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000215 0.000303 -0.000027 Rot= 1.000000 0.000013 0.000028 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) = -0.176741022345 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.48D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=6.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.49D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.70D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.52D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.97D-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 -0.018841868 0.009350466 -0.006000956 2 6 0.006860017 -0.001565890 -0.001113039 3 6 0.007969506 -0.002363122 -0.002422634 4 8 0.005973606 -0.000675196 -0.000817934 5 6 -0.007723797 -0.000284223 -0.000938860 6 8 0.001842922 -0.001330044 0.000392228 7 6 0.001745514 0.002738904 0.000167378 8 1 -0.000058536 0.000142160 0.000024631 9 1 0.000285542 0.000444426 0.000036808 10 1 0.000068344 0.000296746 0.000038965 11 6 -0.000212752 0.000148454 0.000361672 12 1 -0.000064824 0.000016167 0.000092689 13 1 0.000010628 0.000094896 0.000013628 14 1 0.000013002 0.000011680 -0.000007250 15 6 -0.002615045 -0.005730634 0.007154530 16 1 0.000553111 -0.001551845 0.000712671 17 6 -0.001426749 0.002515532 0.006156210 18 1 -0.000792892 0.000996183 0.000472501 19 1 -0.002600461 0.002470508 -0.001801896 20 1 0.000541655 0.000202665 0.000141224 21 8 0.007269361 0.000544746 0.000337968 22 8 0.001203717 -0.006472578 -0.003000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.018841868 RMS 0.003858054 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 = 0.000000098 at pt 27 Maximum DWI gradient std dev = 0.002118109 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 3.32535 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109903 -0.754606 0.108733 2 6 0 0.368594 -1.433327 -0.211370 3 6 0 1.595845 -0.744414 0.174421 4 8 0 1.729752 0.357686 -0.653698 5 6 0 -1.465466 0.351296 0.887941 6 8 0 -1.284021 1.576996 0.264013 7 6 0 2.875842 1.206493 -0.398853 8 1 0 2.617478 1.893249 0.414991 9 1 0 3.749883 0.602194 -0.129408 10 1 0 3.018867 1.729985 -1.348538 11 6 0 -1.223583 1.726261 -1.167650 12 1 0 -1.285426 2.817418 -1.287210 13 1 0 -0.248036 1.357849 -1.513282 14 1 0 -2.061962 1.235178 -1.664705 15 6 0 -1.745485 -1.294090 -1.074217 16 1 0 -2.416344 -1.863600 -1.711732 17 6 0 -0.310561 -1.213894 -1.356044 18 1 0 0.102839 -0.883570 -2.301431 19 1 0 -3.072160 -1.021127 0.568059 20 1 0 -0.051835 -2.011487 0.629583 21 8 0 2.315094 -0.959883 1.114371 22 8 0 -1.271569 0.399956 2.079545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589609 0.000000 3 C 3.706344 1.459308 0.000000 4 O 4.069576 2.292626 1.385040 0.000000 5 C 1.498494 2.785164 3.328861 3.547691 0.000000 6 O 2.478419 3.466867 3.700081 3.378126 1.387282 7 C 5.381561 3.645558 2.402722 1.448772 4.608053 8 H 5.427067 4.063978 2.838815 2.070774 4.389958 9 H 6.019527 3.947553 2.558426 2.101331 5.319569 10 H 5.882270 4.280611 3.235281 2.006943 5.197294 11 C 2.927356 3.665036 3.981779 3.295350 2.484852 12 H 3.922725 4.686368 4.808819 3.942451 3.293244 13 H 3.249607 3.140998 3.266152 2.377153 2.874223 14 H 2.665824 3.891105 4.547606 4.021097 2.766416 15 C 1.350264 2.287624 3.609117 3.870720 2.575999 16 H 2.153570 3.192507 4.572506 4.821168 3.545170 17 C 2.365195 1.348955 2.489401 2.669463 2.969696 18 H 3.274408 2.177432 2.894525 2.627277 3.762522 19 H 1.099069 3.551930 4.692738 5.143168 2.137133 20 H 2.467120 1.103735 2.127791 3.230146 2.765474 21 O 4.542472 2.402208 1.203019 2.281378 4.007880 22 O 2.433088 3.361451 3.627829 4.059598 1.208257 6 7 8 9 10 6 O 0.000000 7 C 4.228607 0.000000 8 H 3.917206 1.095777 0.000000 9 H 5.142490 1.096233 1.801536 0.000000 10 H 4.597669 1.093801 1.815985 1.814545 0.000000 11 C 1.440691 4.203152 4.157691 5.203541 4.246306 12 H 1.986188 4.549770 4.357091 5.621571 4.439956 13 H 2.068832 3.320162 3.495149 4.297613 3.292154 14 H 2.107602 5.097559 5.162883 6.044448 5.114647 15 C 3.201085 5.297706 5.604669 5.889620 5.649719 16 H 4.125945 6.257504 6.631458 6.826876 6.525893 17 C 3.370649 4.114322 4.622155 4.614110 4.444273 18 H 3.815661 3.959509 4.627427 4.497344 4.030123 19 H 3.168617 6.424635 6.394451 7.047120 6.952882 20 H 3.811710 4.470388 4.734791 4.675516 5.228841 21 O 4.484696 2.701384 2.953122 2.458798 3.714378 22 O 2.163732 4.898364 4.486129 5.489567 5.650537 11 12 13 14 15 11 C 0.000000 12 H 1.099429 0.000000 13 H 1.098581 1.804890 0.000000 14 H 1.091378 1.802497 1.824364 0.000000 15 C 3.066534 4.142646 3.076997 2.616492 0.000000 16 H 3.821754 4.834369 3.888274 3.119330 1.086655 17 C 3.084414 4.148081 2.577304 3.026653 1.464536 18 H 3.139439 4.080838 2.401719 3.095300 2.256299 19 H 3.738725 4.622648 4.238772 3.331163 2.128766 20 H 4.309733 5.339866 3.997848 4.454795 2.507198 21 O 4.994520 5.744506 4.341208 5.630292 4.624924 22 O 3.507943 4.144799 3.856629 3.916852 3.611178 16 17 18 19 20 16 H 0.000000 17 C 2.232253 0.000000 18 H 2.766675 1.083407 0.000000 19 H 2.517400 3.371315 4.281766 0.000000 20 H 3.330845 2.155413 3.144354 3.179145 0.000000 21 O 5.584807 3.614075 4.070332 5.415230 2.635004 22 O 4.561576 3.915523 4.767535 2.747034 3.066790 21 22 21 O 0.000000 22 O 3.955360 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): 1.2748868 0.7395483 0.7000573 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 432.8520642737 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000206 0.000298 -0.000022 Rot= 1.000000 0.000012 0.000027 0.000012 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) = -0.178432639685 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.48D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=5.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.11D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.57D-07 Max=9.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.49D-07 Max=1.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.54D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.82D-09 Max=3.29D-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 -0.017554619 0.008849385 -0.005793717 2 6 0.006197694 -0.001344842 -0.000588218 3 6 0.007461640 -0.002079064 -0.002170950 4 8 0.006070082 -0.000783618 -0.000914642 5 6 -0.007616593 -0.000095911 -0.001056234 6 8 0.001823669 -0.001075451 0.000410306 7 6 0.001778123 0.002733235 0.000188089 8 1 -0.000064155 0.000138944 0.000024924 9 1 0.000289906 0.000448856 0.000039698 10 1 0.000065931 0.000296810 0.000040195 11 6 -0.000241420 0.000242634 0.000347909 12 1 -0.000065070 0.000022724 0.000082470 13 1 0.000004586 0.000093689 0.000011795 14 1 0.000007108 0.000017137 -0.000001328 15 6 -0.002641187 -0.005335518 0.006748092 16 1 0.000489935 -0.001418477 0.000682511 17 6 -0.001639923 0.002167525 0.006154739 18 1 -0.000758356 0.000901520 0.000482758 19 1 -0.002367541 0.002280912 -0.001709570 20 1 0.000550153 0.000123894 0.000145666 21 8 0.007315402 0.000448973 0.000012608 22 8 0.000894637 -0.006633357 -0.003137100 ------------------------------------------------------------------- Cartesian Forces: Max 0.017554619 RMS 0.003675790 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 = 0.000000075 at pt 27 Maximum DWI gradient std dev = 0.002131555 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 3.50037 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124178 -0.747317 0.103946 2 6 0 0.373569 -1.434377 -0.211655 3 6 0 1.601936 -0.746056 0.172686 4 8 0 1.733621 0.357158 -0.654311 5 6 0 -1.471828 0.351287 0.886993 6 8 0 -1.282875 1.576395 0.264277 7 6 0 2.877354 1.208794 -0.398686 8 1 0 2.616804 1.894632 0.415251 9 1 0 3.752823 0.606712 -0.128991 10 1 0 3.019523 1.732967 -1.348128 11 6 0 -1.223799 1.726507 -1.167362 12 1 0 -1.286080 2.817684 -1.286427 13 1 0 -0.248020 1.358787 -1.513175 14 1 0 -2.061921 1.235385 -1.664688 15 6 0 -1.747704 -1.298438 -1.068712 16 1 0 -2.411871 -1.877381 -1.705191 17 6 0 -0.312015 -1.212203 -1.350839 18 1 0 0.095447 -0.874902 -2.296653 19 1 0 -3.095541 -0.999270 0.551674 20 1 0 -0.046322 -2.010532 0.631101 21 8 0 2.319742 -0.959630 1.114279 22 8 0 -1.271104 0.395709 2.077526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.609673 0.000000 3 C 3.726749 1.459586 0.000000 4 O 4.083802 2.292441 1.385044 0.000000 5 C 1.498551 2.793047 3.341021 3.556762 0.000000 6 O 2.476517 3.469159 3.704632 3.380768 1.387216 7 C 5.393916 3.645583 2.403038 1.448707 4.615590 8 H 5.436333 4.062932 2.839371 2.070701 4.395608 9 H 6.035462 3.948701 2.558770 2.101289 5.328644 10 H 5.892197 4.280738 3.235426 2.006932 5.203560 11 C 2.923476 3.668263 3.986738 3.299193 2.484577 12 H 3.917241 4.689306 4.813511 3.946182 3.292623 13 H 3.251265 3.143580 3.270295 2.380716 2.876381 14 H 2.657640 3.894938 4.552571 4.024709 2.764220 15 C 1.349293 2.291904 3.614732 3.877158 2.573418 16 H 2.152391 3.191485 4.573507 4.825207 3.545428 17 C 2.369906 1.348009 2.490308 2.670707 2.966069 18 H 3.271985 2.176598 2.895469 2.626570 3.754396 19 H 1.098857 3.578647 4.719539 5.158983 2.138431 20 H 2.488190 1.103857 2.127393 3.229000 2.770513 21 O 4.562266 2.402306 1.203103 2.281531 4.018229 22 O 2.435008 3.360731 3.631309 4.061132 1.208152 6 7 8 9 10 6 O 0.000000 7 C 4.228729 0.000000 8 H 3.915554 1.095789 0.000000 9 H 5.143267 1.096214 1.801520 0.000000 10 H 4.597280 1.093805 1.815992 1.814518 0.000000 11 C 1.440699 4.204563 4.157303 5.205663 4.247175 12 H 1.986326 4.550911 4.356632 5.623042 4.440567 13 H 2.068239 3.321527 3.494735 4.299805 3.293036 14 H 2.108105 5.099010 5.162483 6.046887 5.115551 15 C 3.202748 5.303424 5.607743 5.896479 5.656319 16 H 4.133038 6.261576 6.634149 6.830708 6.531626 17 C 3.365628 4.115811 4.620550 4.617821 4.446704 18 H 3.803549 3.960186 4.624066 4.502259 4.031240 19 H 3.162659 6.438494 6.405012 7.067006 6.961923 20 H 3.811781 4.469050 4.731717 4.675597 5.227862 21 O 4.486956 2.702232 2.953591 2.460258 3.715269 22 O 2.163800 4.899228 4.486174 5.491182 5.650915 11 12 13 14 15 11 C 0.000000 12 H 1.099419 0.000000 13 H 1.098613 1.804817 0.000000 14 H 1.091322 1.802410 1.824396 0.000000 15 C 3.071564 4.147645 3.083415 2.621866 0.000000 16 H 3.832595 4.846277 3.897679 3.132637 1.086922 17 C 3.082375 4.146437 2.576905 3.025121 1.465686 18 H 3.127785 4.069934 2.391898 3.083330 2.254868 19 H 3.726710 4.606724 4.234668 3.312750 2.128806 20 H 4.311194 5.340935 3.998864 4.457496 2.508215 21 O 4.997790 5.747473 4.344188 5.633801 4.628645 22 O 3.507500 4.145162 3.855820 3.915943 3.605009 16 17 18 19 20 16 H 0.000000 17 C 2.231013 0.000000 18 H 2.764314 1.083679 0.000000 19 H 2.516331 3.378301 4.279117 0.000000 20 H 3.327433 2.153140 3.143485 3.213518 0.000000 21 O 5.583891 3.614795 4.072974 5.444574 2.633650 22 O 4.558205 3.906267 4.755560 2.757311 3.063043 21 22 21 O 0.000000 22 O 3.957141 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): 1.2765664 0.7378487 0.6980811 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 432.7064604891 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000197 0.000293 -0.000016 Rot= 1.000000 0.000012 0.000026 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) = -0.180031238402 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=5.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.45D-07 Max=9.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.46D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.46D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.67D-09 Max=3.23D-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 -0.016317003 0.008335557 -0.005566004 2 6 0.005578673 -0.001141045 -0.000098583 3 6 0.006961840 -0.001809056 -0.001935352 4 8 0.006127353 -0.000878318 -0.001017570 5 6 -0.007442173 0.000066610 -0.001168699 6 8 0.001789179 -0.000831949 0.000424726 7 6 0.001797831 0.002707051 0.000208655 8 1 -0.000069302 0.000134210 0.000025390 9 1 0.000291766 0.000449551 0.000042723 10 1 0.000064321 0.000295134 0.000041748 11 6 -0.000268936 0.000341373 0.000333896 12 1 -0.000064699 0.000029799 0.000072885 13 1 -0.000001624 0.000092865 0.000009400 14 1 0.000000925 0.000023719 0.000004412 15 6 -0.002660622 -0.004937633 0.006348760 16 1 0.000430612 -0.001292144 0.000650427 17 6 -0.001800262 0.001844008 0.006143612 18 1 -0.000720071 0.000812507 0.000491181 19 1 -0.002149053 0.002095669 -0.001611132 20 1 0.000549285 0.000064752 0.000156027 21 8 0.007334773 0.000350813 -0.000300672 22 8 0.000567186 -0.006753470 -0.003255827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016317003 RMS 0.003499925 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 = 0.000000057 at pt 27 Maximum DWI gradient std dev = 0.002136322 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 3.67538 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138217 -0.740060 0.099091 2 6 0 0.378302 -1.435314 -0.211532 3 6 0 1.607948 -0.747561 0.171051 4 8 0 1.737744 0.356540 -0.655031 5 6 0 -1.478385 0.351411 0.885889 6 8 0 -1.281689 1.575917 0.264564 7 6 0 2.878967 1.211199 -0.398491 8 1 0 2.616038 1.896040 0.415534 9 1 0 3.755946 0.611484 -0.128516 10 1 0 3.020205 1.736100 -1.347678 11 6 0 -1.224052 1.726858 -1.167070 12 1 0 -1.286765 2.818043 -1.285694 13 1 0 -0.248069 1.359774 -1.513089 14 1 0 -2.061944 1.235680 -1.664611 15 6 0 -1.750065 -1.302691 -1.063236 16 1 0 -2.407730 -1.890665 -1.698607 17 6 0 -0.313677 -1.210690 -1.345344 18 1 0 0.088039 -0.866643 -2.291508 19 1 0 -3.118029 -0.978042 0.535367 20 1 0 -0.040533 -2.010059 0.632843 21 8 0 2.324668 -0.959428 1.113976 22 8 0 -1.270836 0.391145 2.075315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.629208 0.000000 3 C 3.746863 1.459932 0.000000 4 O 4.098085 2.292491 1.385026 0.000000 5 C 1.498579 2.800716 3.353235 3.566223 0.000000 6 O 2.474828 3.471275 3.709082 3.383713 1.387137 7 C 5.406212 3.645861 2.403457 1.448670 4.623352 8 H 5.445374 4.061846 2.839832 2.070645 4.401297 9 H 6.051415 3.950284 2.559421 2.101274 5.338059 10 H 5.902018 4.281161 3.235673 2.006901 5.209942 11 C 2.919682 3.671502 3.991684 3.303361 2.484186 12 H 3.911866 4.692261 4.818194 3.950239 3.291924 13 H 3.252858 3.146253 3.274445 2.384575 2.878466 14 H 2.649530 3.898775 4.557522 4.028619 2.761797 15 C 1.348413 2.296288 3.620481 3.883876 2.570788 16 H 2.151335 3.190723 4.574711 4.829486 3.545449 17 C 2.374200 1.347153 2.491302 2.672279 2.962281 18 H 3.269128 2.175761 2.896291 2.625978 3.746090 19 H 1.098638 3.604344 4.745599 5.174620 2.139800 20 H 2.509595 1.103959 2.127121 3.228263 2.776328 21 O 4.582079 2.402452 1.203197 2.281587 4.029086 22 O 2.436686 3.359357 3.634593 4.062948 1.208053 6 7 8 9 10 6 O 0.000000 7 C 4.228915 0.000000 8 H 3.913764 1.095799 0.000000 9 H 5.144162 1.096191 1.801517 0.000000 10 H 4.596876 1.093812 1.815997 1.814505 0.000000 11 C 1.440723 4.206113 4.156868 5.207978 4.248108 12 H 1.986505 4.552187 4.356161 5.624668 4.441220 13 H 2.067641 3.323065 3.494321 4.302222 3.294025 14 H 2.108620 5.100614 5.162034 6.049550 5.116552 15 C 3.204499 5.309376 5.610838 5.903721 5.663094 16 H 4.139952 6.265862 6.636790 6.834971 6.537511 17 C 3.360659 4.117652 4.619058 4.621993 4.449534 18 H 3.791538 3.961088 4.620743 4.507430 4.032701 19 H 3.157243 6.452041 6.415157 7.086527 6.970677 20 H 3.812522 4.468069 4.728870 4.676046 5.227264 21 O 4.489463 2.703040 2.954051 2.461729 3.716098 22 O 2.163937 4.900314 4.486354 5.493083 5.651444 11 12 13 14 15 11 C 0.000000 12 H 1.099404 0.000000 13 H 1.098646 1.804756 0.000000 14 H 1.091268 1.802319 1.824418 0.000000 15 C 3.076628 4.152660 3.089835 2.627213 0.000000 16 H 3.843189 4.857879 3.906905 3.145593 1.087167 17 C 3.080545 4.145015 2.576767 3.023755 1.466717 18 H 3.116439 4.059391 2.382401 3.071675 2.253312 19 H 3.715094 4.591302 4.230629 3.294812 2.128910 20 H 4.313347 5.342701 4.000484 4.460855 2.509892 21 O 5.001272 5.750665 4.347315 5.637500 4.632659 22 O 3.507047 4.145657 3.854989 3.914862 3.598506 16 17 18 19 20 16 H 0.000000 17 C 2.229847 0.000000 18 H 2.762068 1.083961 0.000000 19 H 2.515561 3.384611 4.275805 0.000000 20 H 3.324686 2.151005 3.142573 3.247391 0.000000 21 O 5.583316 3.615557 4.075345 5.473398 2.632392 22 O 4.554303 3.896529 4.743176 2.767352 3.059437 21 22 21 O 0.000000 22 O 3.959276 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): 1.2782980 0.7361308 0.6960509 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 432.5584221232 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000189 0.000290 -0.000007 Rot= 1.000000 0.000012 0.000025 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) = -0.181540662785 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=5.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=9.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.43D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.39D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.53D-09 Max=3.17D-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 -0.015136202 0.007817433 -0.005322599 2 6 0.005002396 -0.000951174 0.000355696 3 6 0.006478065 -0.001557148 -0.001718447 4 8 0.006145503 -0.000959235 -0.001124162 5 6 -0.007212910 0.000203514 -0.001273508 6 8 0.001740907 -0.000604934 0.000435176 7 6 0.001804869 0.002660940 0.000228281 8 1 -0.000073920 0.000128009 0.000025990 9 1 0.000291189 0.000446592 0.000045816 10 1 0.000063561 0.000291794 0.000043581 11 6 -0.000295055 0.000443368 0.000320050 12 1 -0.000063706 0.000037340 0.000064372 13 1 -0.000007902 0.000092486 0.000006495 14 1 -0.000005431 0.000031427 0.000009778 15 6 -0.002668774 -0.004544796 0.005959092 16 1 0.000375872 -0.001173389 0.000616807 17 6 -0.001912748 0.001547740 0.006120062 18 1 -0.000678871 0.000728933 0.000497344 19 1 -0.001946248 0.001917446 -0.001509281 20 1 0.000540771 0.000022577 0.000170718 21 8 0.007329728 0.000252360 -0.000597658 22 8 0.000228905 -0.006831282 -0.003353602 ------------------------------------------------------------------- Cartesian Forces: Max 0.015136202 RMS 0.003331391 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 = 0.002131823 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 3.85039 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152004 -0.732862 0.094185 2 6 0 0.382792 -1.436132 -0.210988 3 6 0 1.613869 -0.748926 0.169516 4 8 0 1.742112 0.355832 -0.655870 5 6 0 -1.485096 0.351660 0.884623 6 8 0 -1.280471 1.575565 0.264875 7 6 0 2.880678 1.213694 -0.398266 8 1 0 2.615177 1.897456 0.415842 9 1 0 3.759236 0.616485 -0.127978 10 1 0 3.020925 1.739373 -1.347179 11 6 0 -1.224344 1.727328 -1.166773 12 1 0 -1.287476 2.818511 -1.285005 13 1 0 -0.248193 1.360818 -1.513033 14 1 0 -2.062041 1.236086 -1.664472 15 6 0 -1.752567 -1.306831 -1.057800 16 1 0 -2.403922 -1.903437 -1.692008 17 6 0 -0.315526 -1.209354 -1.339552 18 1 0 0.080663 -0.858808 -2.285994 19 1 0 -3.139624 -0.957492 0.519222 20 1 0 -0.034531 -2.009952 0.634873 21 8 0 2.329875 -0.959283 1.113450 22 8 0 -1.270794 0.386269 2.072913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.648190 0.000000 3 C 3.766660 1.460338 0.000000 4 O 4.112417 2.292772 1.384991 0.000000 5 C 1.498581 2.808125 3.365449 3.576032 0.000000 6 O 2.473366 3.473213 3.713429 3.386964 1.387048 7 C 5.418438 3.646379 2.403967 1.448661 4.631294 8 H 5.454177 4.060698 2.840182 2.070607 4.406980 9 H 6.067359 3.952278 2.560362 2.101286 5.347757 10 H 5.911739 4.281881 3.236016 2.006852 5.216407 11 C 2.916008 3.674764 3.996618 3.307852 2.483682 12 H 3.906638 4.695241 4.822867 3.954618 3.291153 13 H 3.254404 3.149030 3.278608 2.388731 2.880466 14 H 2.641538 3.902637 4.562466 4.032828 2.759159 15 C 1.347613 2.300776 3.626356 3.890858 2.568100 16 H 2.150395 3.190231 4.576114 4.833992 3.545241 17 C 2.378087 1.346378 2.492358 2.674154 2.958312 18 H 3.265872 2.174910 2.896950 2.625464 3.737598 19 H 1.098412 3.629010 4.770901 5.190087 2.141229 20 H 2.531204 1.104042 2.126962 3.227912 2.782755 21 O 4.601891 2.402635 1.203298 2.281554 4.040413 22 O 2.438103 3.357334 3.637701 4.065069 1.207956 6 7 8 9 10 6 O 0.000000 7 C 4.229168 0.000000 8 H 3.911838 1.095808 0.000000 9 H 5.145174 1.096165 1.801527 0.000000 10 H 4.596472 1.093820 1.816002 1.814506 0.000000 11 C 1.440763 4.207806 4.156385 5.210484 4.249118 12 H 1.986729 4.553598 4.355677 5.626450 4.441928 13 H 2.067045 3.324783 3.493913 4.304869 3.295139 14 H 2.109141 5.102376 5.161539 6.052437 5.117666 15 C 3.206330 5.315542 5.613935 5.911319 5.670037 16 H 4.146684 6.270348 6.639366 6.839644 6.543541 17 C 3.355753 4.119818 4.617651 4.626585 4.452747 18 H 3.779655 3.962178 4.617431 4.512806 4.034483 19 H 3.152383 6.465281 6.424885 7.105670 6.979175 20 H 3.813817 4.467405 4.726179 4.676835 5.227024 21 O 4.492231 2.703793 2.954491 2.463182 3.716852 22 O 2.164145 4.901640 4.486685 5.495282 5.652147 11 12 13 14 15 11 C 0.000000 12 H 1.099384 0.000000 13 H 1.098680 1.804709 0.000000 14 H 1.091219 1.802224 1.824428 0.000000 15 C 3.081723 4.157689 3.096245 2.632537 0.000000 16 H 3.853535 4.869178 3.915937 3.158203 1.087392 17 C 3.078946 4.143834 2.576900 3.022593 1.467642 18 H 3.105447 4.049254 2.373258 3.060401 2.251648 19 H 3.703935 4.576449 4.226701 3.277421 2.129075 20 H 4.316115 5.345078 4.002655 4.464813 2.512205 21 O 5.004975 5.754090 4.350600 5.641403 4.636966 22 O 3.506589 4.146287 3.854150 3.913606 3.591665 16 17 18 19 20 16 H 0.000000 17 C 2.228761 0.000000 18 H 2.759934 1.084252 0.000000 19 H 2.515076 3.390281 4.271911 0.000000 20 H 3.322610 2.149016 3.141635 3.280648 0.000000 21 O 5.583087 3.616338 4.077409 5.501685 2.631227 22 O 4.549875 3.886318 4.730404 2.777080 3.055844 21 22 21 O 0.000000 22 O 3.961805 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): 1.2800829 0.7343978 0.6939689 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 432.4083496654 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000181 0.000286 0.000003 Rot= 1.000000 0.000012 0.000024 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) = -0.182965230889 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=5.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.23D-07 Max=9.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.41D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=3.11D-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 -0.014017024 0.007302547 -0.005068686 2 6 0.004468053 -0.000772335 0.000774259 3 6 0.006016356 -0.001326146 -0.001521654 4 8 0.006125496 -0.001026871 -0.001231525 5 6 -0.006941314 0.000315508 -0.001367973 6 8 0.001680369 -0.000398773 0.000441552 7 6 0.001799737 0.002595838 0.000246165 8 1 -0.000077948 0.000120447 0.000026664 9 1 0.000288312 0.000440141 0.000048890 10 1 0.000063621 0.000286866 0.000045610 11 6 -0.000319573 0.000547169 0.000306788 12 1 -0.000062104 0.000045269 0.000057294 13 1 -0.000014157 0.000092576 0.000003160 14 1 -0.000011848 0.000040217 0.000014611 15 6 -0.002662390 -0.004163497 0.005581222 16 1 0.000326191 -0.001062583 0.000582093 17 6 -0.001982357 0.001280210 0.006081879 18 1 -0.000635570 0.000650636 0.000500943 19 1 -0.001759688 0.001748249 -0.001406518 20 1 0.000526085 -0.000005129 0.000188368 21 8 0.007302496 0.000155515 -0.000875222 22 8 -0.000112743 -0.006865854 -0.003427920 ------------------------------------------------------------------- Cartesian Forces: Max 0.014017024 RMS 0.003170743 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 25 Maximum DWI gradient std dev = 0.002118240 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.02540 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165524 -0.725746 0.089249 2 6 0 0.387033 -1.436823 -0.210008 3 6 0 1.619693 -0.750152 0.168077 4 8 0 1.746711 0.355035 -0.656839 5 6 0 -1.491918 0.352023 0.883190 6 8 0 -1.279230 1.575339 0.265207 7 6 0 2.882479 1.216263 -0.398011 8 1 0 2.614219 1.898861 0.416179 9 1 0 3.762678 0.621687 -0.127371 10 1 0 3.021693 1.742773 -1.346625 11 6 0 -1.224678 1.727930 -1.166471 12 1 0 -1.288207 2.819103 -1.284350 13 1 0 -0.248397 1.361928 -1.513016 14 1 0 -2.062220 1.236628 -1.664270 15 6 0 -1.755204 -1.310844 -1.052414 16 1 0 -2.400438 -1.915688 -1.685426 17 6 0 -0.317537 -1.208192 -1.333461 18 1 0 0.073370 -0.851414 -2.280115 19 1 0 -3.160333 -0.937659 0.503310 20 1 0 -0.028376 -2.010099 0.637249 21 8 0 2.335365 -0.959202 1.112691 22 8 0 -1.271006 0.381092 2.070322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666596 0.000000 3 C 3.786117 1.460793 0.000000 4 O 4.126781 2.293281 1.384940 0.000000 5 C 1.498558 2.815229 3.377618 3.586142 0.000000 6 O 2.472139 3.474965 3.717674 3.390521 1.386954 7 C 5.430577 3.647117 2.404552 1.448680 4.639368 8 H 5.462728 4.059465 2.840406 2.070588 4.412615 9 H 6.083263 3.954652 2.561565 2.101325 5.357680 10 H 5.921363 4.282892 3.236449 2.006789 5.222925 11 C 2.912482 3.678057 4.001545 3.312660 2.483073 12 H 3.901591 4.698250 4.827526 3.959309 3.290321 13 H 3.255920 3.151922 3.282792 2.393184 2.882370 14 H 2.633707 3.906541 4.567415 4.037335 2.756324 15 C 1.346883 2.305363 3.632341 3.898081 2.565348 16 H 2.149561 3.190010 4.577707 4.838700 3.544815 17 C 2.381579 1.345674 2.493447 2.676306 2.954148 18 H 3.262258 2.174036 2.897415 2.624998 3.728926 19 H 1.098179 3.652642 4.795435 5.205390 2.142708 20 H 2.552894 1.104108 2.126904 3.227918 2.789635 21 O 4.621682 2.402843 1.203405 2.281441 4.052170 22 O 2.439243 3.354671 3.640658 4.067518 1.207862 6 7 8 9 10 6 O 0.000000 7 C 4.229494 0.000000 8 H 3.909783 1.095815 0.000000 9 H 5.146301 1.096137 1.801549 0.000000 10 H 4.596083 1.093830 1.816006 1.814518 0.000000 11 C 1.440821 4.209640 4.155855 5.213178 4.250216 12 H 1.986997 4.555142 4.355178 5.628382 4.442702 13 H 2.066456 3.326687 3.493517 4.307749 3.296395 14 H 2.109664 5.104300 5.160998 6.055547 5.118911 15 C 3.208228 5.321899 5.617012 5.919240 5.677137 16 H 4.153233 6.275011 6.641860 6.844692 6.549704 17 C 3.350917 4.122275 4.616298 4.631551 4.456324 18 H 3.767934 3.963420 4.614101 4.518333 4.036560 19 H 3.148079 6.478220 6.434197 7.124423 6.987447 20 H 3.815549 4.467018 4.723573 4.677930 5.227115 21 O 4.495267 2.704478 2.954896 2.464587 3.717520 22 O 2.164425 4.903226 4.487180 5.497792 5.653050 11 12 13 14 15 11 C 0.000000 12 H 1.099359 0.000000 13 H 1.098715 1.804675 0.000000 14 H 1.091173 1.802127 1.824426 0.000000 15 C 3.086846 4.162733 3.102633 2.637848 0.000000 16 H 3.863635 4.880181 3.924764 3.170478 1.087597 17 C 3.077598 4.142912 2.577313 3.021672 1.468473 18 H 3.094858 4.039571 2.364500 3.049578 2.249891 19 H 3.693278 4.562220 4.222919 3.260641 2.129303 20 H 4.319422 5.347981 4.005324 4.469311 2.515124 21 O 5.008909 5.757749 4.354057 5.645524 4.641561 22 O 3.506131 4.147050 3.853321 3.912179 3.584491 16 17 18 19 20 16 H 0.000000 17 C 2.227758 0.000000 18 H 2.757909 1.084552 0.000000 19 H 2.514865 3.395351 4.267520 0.000000 20 H 3.321206 2.147177 3.140687 3.313189 0.000000 21 O 5.583203 3.617119 4.079139 5.529422 2.630152 22 O 4.544938 3.875651 4.717279 2.786429 3.052150 21 22 21 O 0.000000 22 O 3.964764 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): 1.2819216 0.7326528 0.6918381 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 432.2566554227 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000173 0.000284 0.000014 Rot= 1.000000 0.000012 0.000023 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) = -0.184309553634 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=5.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.17D-04 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=2.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.14D-07 Max=9.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.39D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=3.06D-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 -0.012962375 0.006797424 -0.004809574 2 6 0.003974760 -0.000602201 0.001156683 3 6 0.005580898 -0.001117779 -0.001345338 4 8 0.006069142 -0.001082101 -0.001336621 5 6 -0.006639460 0.000403877 -0.001449719 6 8 0.001609109 -0.000216733 0.000444000 7 6 0.001783204 0.002513035 0.000261513 8 1 -0.000081328 0.000111676 0.000027328 9 1 0.000283326 0.000430437 0.000051842 10 1 0.000064406 0.000280431 0.000047724 11 6 -0.000342363 0.000651209 0.000294548 12 1 -0.000059918 0.000053482 0.000051902 13 1 -0.000020300 0.000093122 -0.000000497 14 1 -0.000018220 0.000049995 0.000018787 15 6 -0.002639414 -0.003798851 0.005216864 16 1 0.000281818 -0.000959942 0.000546763 17 6 -0.002014020 0.001041778 0.006027437 18 1 -0.000590957 0.000577464 0.000501772 19 1 -0.001589380 0.001589462 -0.001305064 20 1 0.000506499 -0.000020650 0.000207820 21 8 0.007255284 0.000061908 -0.001131200 22 8 -0.000450709 -0.006857046 -0.003476971 ------------------------------------------------------------------- Cartesian Forces: Max 0.012962375 RMS 0.003018211 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 = 0.002096252 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.20042 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178766 -0.718738 0.084297 2 6 0 0.391023 -1.437379 -0.208582 3 6 0 1.625416 -0.751241 0.166730 4 8 0 1.751524 0.354151 -0.657948 5 6 0 -1.498815 0.352490 0.881592 6 8 0 -1.277976 1.575235 0.265560 7 6 0 2.884365 1.218888 -0.397727 8 1 0 2.613165 1.900233 0.416546 9 1 0 3.766252 0.627055 -0.126691 10 1 0 3.022521 1.746286 -1.346013 11 6 0 -1.225054 1.728679 -1.166164 12 1 0 -1.288950 2.819836 -1.283712 13 1 0 -0.248691 1.363114 -1.513046 14 1 0 -2.062490 1.237331 -1.664008 15 6 0 -1.757963 -1.314720 -1.047087 16 1 0 -2.397263 -1.927411 -1.678891 17 6 0 -0.319683 -1.207200 -1.327077 18 1 0 0.066207 -0.844480 -2.273884 19 1 0 -3.180171 -0.918570 0.487692 20 1 0 -0.022129 -2.010387 0.640022 21 8 0 2.341137 -0.959189 1.111692 22 8 0 -1.271497 0.375631 2.067550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.684406 0.000000 3 C 3.805214 1.461290 0.000000 4 O 4.141159 2.294008 1.384879 0.000000 5 C 1.498513 2.821985 3.389701 3.596512 0.000000 6 O 2.471151 3.476523 3.721820 3.394376 1.386856 7 C 5.442612 3.648051 2.405197 1.448727 4.647534 8 H 5.471015 4.058122 2.840488 2.070587 4.418163 9 H 6.099091 3.957368 2.563001 2.101389 5.367770 10 H 5.930895 4.284187 3.236964 2.006715 5.229472 11 C 2.909135 3.681384 4.006469 3.317775 2.482367 12 H 3.896758 4.701286 4.832174 3.964299 3.289435 13 H 3.257422 3.154936 3.287009 2.397928 2.884174 14 H 2.626080 3.910507 4.572382 4.042137 2.753316 15 C 1.346217 2.310039 3.638422 3.905517 2.562528 16 H 2.148828 3.190060 4.579481 4.843582 3.544182 17 C 2.384692 1.345034 2.494548 2.678703 2.949780 18 H 3.258333 2.173134 2.897658 2.624549 3.720089 19 H 1.097941 3.675240 4.819200 5.220530 2.144227 20 H 2.574543 1.104156 2.126936 3.228253 2.796811 21 O 4.641430 2.403067 1.203516 2.281257 4.064318 22 O 2.440097 3.351380 3.643496 4.070314 1.207769 6 7 8 9 10 6 O 0.000000 7 C 4.229895 0.000000 8 H 3.907608 1.095820 0.000000 9 H 5.147537 1.096107 1.801582 0.000000 10 H 4.595726 1.093839 1.816009 1.814542 0.000000 11 C 1.440895 4.211616 4.155277 5.216054 4.251417 12 H 1.987309 4.556815 4.354658 5.630457 4.443554 13 H 2.065880 3.328780 3.493142 4.310862 3.297810 14 H 2.110183 5.106386 5.160416 6.058879 5.120302 15 C 3.210182 5.328418 5.620045 5.927442 5.684377 16 H 4.159594 6.279823 6.644254 6.850076 6.555983 17 C 3.346156 4.124986 4.614971 4.636840 4.460243 18 H 3.756411 3.964778 4.610733 4.523957 4.038911 19 H 3.144320 6.490862 6.443094 7.142774 6.995522 20 H 3.817599 4.466861 4.720982 4.679292 5.227506 21 O 4.498580 2.705080 2.955253 2.465910 3.718090 22 O 2.164777 4.905084 4.487853 5.500620 5.654175 11 12 13 14 15 11 C 0.000000 12 H 1.099329 0.000000 13 H 1.098749 1.804652 0.000000 14 H 1.091132 1.802029 1.824411 0.000000 15 C 3.091997 4.167795 3.108989 2.643160 0.000000 16 H 3.873493 4.890897 3.933373 3.182434 1.087783 17 C 3.076519 4.142267 2.578011 3.021031 1.469219 18 H 3.084728 4.030397 2.356164 3.039283 2.248055 19 H 3.683157 4.548655 4.219314 3.244523 2.129591 20 H 4.323188 5.351322 4.008434 4.474294 2.518613 21 O 5.013080 5.761642 4.357700 5.649879 4.646434 22 O 3.505681 4.147939 3.852521 3.910591 3.576996 16 17 18 19 20 16 H 0.000000 17 C 2.226840 0.000000 18 H 2.755983 1.084860 0.000000 19 H 2.514913 3.399865 4.262718 0.000000 20 H 3.320468 2.145490 3.139744 3.344922 0.000000 21 O 5.583659 3.617881 4.080513 5.556606 2.629166 22 O 4.539513 3.864556 4.703847 2.795344 3.048252 21 22 21 O 0.000000 22 O 3.968189 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): 1.2838136 0.7308992 0.6896622 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 432.1037554359 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000165 0.000282 0.000026 Rot= 1.000000 0.000012 0.000022 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) = -0.185578372232 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=5.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=8.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.37D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.22D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.11D-09 Max=3.00D-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 -0.011973564 0.006307533 -0.004550361 2 6 0.003521524 -0.000439110 0.001502598 3 6 0.005174263 -0.000932770 -0.001188963 4 8 0.005978972 -0.001126011 -0.001436444 5 6 -0.006318566 0.000470368 -0.001516850 6 8 0.001528670 -0.000060898 0.000442917 7 6 0.001756289 0.002414169 0.000273557 8 1 -0.000083996 0.000101896 0.000027889 9 1 0.000276475 0.000417787 0.000054559 10 1 0.000065776 0.000272576 0.000049784 11 6 -0.000363371 0.000753847 0.000283778 12 1 -0.000057185 0.000061854 0.000048343 13 1 -0.000026256 0.000094070 -0.000004341 14 1 -0.000024452 0.000060614 0.000022226 15 6 -0.002598895 -0.003454629 0.004867320 16 1 0.000242810 -0.000865531 0.000511297 17 6 -0.002012561 0.000831846 0.005955677 18 1 -0.000545771 0.000509261 0.000499734 19 1 -0.001434903 0.001441925 -0.001206801 20 1 0.000483101 -0.000026046 0.000228112 21 8 0.007190275 -0.000027175 -0.001364276 22 8 -0.000778634 -0.006805577 -0.003499755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011973564 RMS 0.002873744 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= -0.0000004389 Current lowest Hessian eigenvalue = 0.0000005314 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 = 0.002067008 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.37543 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191715 -0.711858 0.079344 2 6 0 0.394760 -1.437787 -0.206702 3 6 0 1.631036 -0.752200 0.165468 4 8 0 1.756533 0.353183 -0.659204 5 6 0 -1.505753 0.353047 0.879830 6 8 0 -1.276719 1.575245 0.265931 7 6 0 2.886326 1.221548 -0.397414 8 1 0 2.612018 1.901552 0.416944 9 1 0 3.769936 0.632551 -0.125936 10 1 0 3.023420 1.749893 -1.345340 11 6 0 -1.225476 1.729585 -1.165849 12 1 0 -1.289697 2.820725 -1.283071 13 1 0 -0.249080 1.364385 -1.513129 14 1 0 -2.062858 1.238224 -1.663689 15 6 0 -1.760829 -1.318450 -1.041832 16 1 0 -2.394377 -1.938605 -1.672435 17 6 0 -0.321939 -1.206369 -1.320407 18 1 0 0.059223 -0.838023 -2.267321 19 1 0 -3.199161 -0.900237 0.472412 20 1 0 -0.015846 -2.010713 0.643234 21 8 0 2.347187 -0.959248 1.110446 22 8 0 -1.272287 0.369908 2.064607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701601 0.000000 3 C 3.823934 1.461820 0.000000 4 O 4.155530 2.294941 1.384812 0.000000 5 C 1.498447 2.828354 3.401666 3.607095 0.000000 6 O 2.470399 3.477870 3.725873 3.398519 1.386758 7 C 5.454526 3.649155 2.405882 1.448801 4.655750 8 H 5.479027 4.056642 2.840416 2.070603 4.423592 9 H 6.114806 3.960383 2.564633 2.101479 5.377972 10 H 5.940334 4.285749 3.237551 2.006635 5.236026 11 C 2.905989 3.684749 4.011399 3.323184 2.481576 12 H 3.892166 4.704347 4.836810 3.969570 3.288504 13 H 3.258924 3.158077 3.291270 2.402957 2.885877 14 H 2.618700 3.914553 4.577385 4.047225 2.750163 15 C 1.345606 2.314789 3.644580 3.913131 2.559639 16 H 2.148188 3.190373 4.581419 4.848606 3.543357 17 C 2.387448 1.344452 2.495638 2.681312 2.945206 18 H 3.254148 2.172200 2.897658 2.624094 3.711113 19 H 1.097696 3.696813 4.842204 5.235506 2.145773 20 H 2.596035 1.104189 2.127049 3.228881 2.804132 21 O 4.661117 2.403300 1.203630 2.281010 4.076819 22 O 2.440663 3.347484 3.646250 4.073472 1.207678 6 7 8 9 10 6 O 0.000000 7 C 4.230375 0.000000 8 H 3.905324 1.095824 0.000000 9 H 5.148879 1.096077 1.801626 0.000000 10 H 4.595420 1.093849 1.816011 1.814575 0.000000 11 C 1.440986 4.213728 4.154655 5.219103 4.252733 12 H 1.987661 4.558609 4.354113 5.632667 4.444494 13 H 2.065322 3.331065 3.492794 4.314206 3.299398 14 H 2.110694 5.108635 5.159796 6.062425 5.121852 15 C 3.212176 5.335065 5.623009 5.935876 5.691738 16 H 4.165760 6.284749 6.646525 6.855746 6.562357 17 C 3.341474 4.127912 4.613639 4.642394 4.464474 18 H 3.745126 3.966219 4.607310 4.529625 4.041512 19 H 3.141087 6.503209 6.451581 7.160710 7.003422 20 H 3.819849 4.466885 4.718335 4.680877 5.228166 21 O 4.502173 2.705584 2.955546 2.467119 3.718550 22 O 2.165200 4.907229 4.488713 5.503769 5.655545 11 12 13 14 15 11 C 0.000000 12 H 1.099295 0.000000 13 H 1.098782 1.804642 0.000000 14 H 1.091095 1.801931 1.824383 0.000000 15 C 3.097177 4.172880 3.115303 2.648492 0.000000 16 H 3.883115 4.901341 3.941754 3.194092 1.087950 17 C 3.075727 4.141912 2.578998 3.020708 1.469888 18 H 3.075110 4.021787 2.348289 3.029588 2.246157 19 H 3.673595 4.535783 4.215906 3.229106 2.129938 20 H 4.327333 5.355010 4.011930 4.479703 2.522626 21 O 5.017496 5.765765 4.361539 5.654485 4.651573 22 O 3.505247 4.148945 3.851769 3.908857 3.569201 16 17 18 19 20 16 H 0.000000 17 C 2.226004 0.000000 18 H 2.754147 1.085177 0.000000 19 H 2.515204 3.403869 4.257590 0.000000 20 H 3.320382 2.143956 3.138816 3.375771 0.000000 21 O 5.584443 3.618612 4.081517 5.583239 2.628268 22 O 4.533630 3.853068 4.690162 2.803783 3.044060 21 22 21 O 0.000000 22 O 3.972112 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): 1.2857577 0.7291399 0.6874453 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 431.9500573236 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000158 0.000280 0.000039 Rot= 1.000000 0.000012 0.000021 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) = -0.186776416640 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=5.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=8.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.35D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.19D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.93D-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 -0.011050575 0.005837196 -0.004295657 2 6 0.003107253 -0.000282044 0.001811831 3 6 0.004797572 -0.000771000 -0.001051336 4 8 0.005858116 -0.001159760 -0.001528151 5 6 -0.005988627 0.000517121 -0.001568006 6 8 0.001440565 0.000067851 0.000438902 7 6 0.001720230 0.002301192 0.000281573 8 1 -0.000085894 0.000091339 0.000028241 9 1 0.000268031 0.000402544 0.000056917 10 1 0.000067564 0.000263399 0.000051642 11 6 -0.000382611 0.000853406 0.000274921 12 1 -0.000053960 0.000070242 0.000046651 13 1 -0.000031957 0.000095339 -0.000008232 14 1 -0.000030461 0.000071888 0.000024903 15 6 -0.002540865 -0.003133307 0.004533497 16 1 0.000209068 -0.000779279 0.000476161 17 6 -0.001982629 0.000649068 0.005866101 18 1 -0.000500678 0.000445858 0.000494819 19 1 -0.001295519 0.001305997 -0.001113226 20 1 0.000456845 -0.000023163 0.000248447 21 8 0.007109609 -0.000110829 -0.001573825 22 8 -0.001091076 -0.006713057 -0.003496173 ------------------------------------------------------------------- Cartesian Forces: Max 0.011050575 RMS 0.002737080 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 = 0.002032108 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.55044 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204363 -0.705124 0.074404 2 6 0 0.398243 -1.438034 -0.204365 3 6 0 1.636553 -0.753034 0.164287 4 8 0 1.761713 0.352131 -0.660611 5 6 0 -1.512703 0.353681 0.877913 6 8 0 -1.275471 1.575359 0.266319 7 6 0 2.888354 1.224222 -0.397077 8 1 0 2.610781 1.902797 0.417370 9 1 0 3.773707 0.638135 -0.125107 10 1 0 3.024399 1.753572 -1.344603 11 6 0 -1.225944 1.730661 -1.165526 12 1 0 -1.290438 2.821784 -1.282403 13 1 0 -0.249571 1.365750 -1.513271 14 1 0 -2.063331 1.239332 -1.663319 15 6 0 -1.763784 -1.322031 -1.036659 16 1 0 -2.391754 -1.949275 -1.666085 17 6 0 -0.324276 -1.205693 -1.313467 18 1 0 0.052462 -0.832062 -2.260450 19 1 0 -3.217331 -0.882665 0.457500 20 1 0 -0.009585 -2.010971 0.646923 21 8 0 2.353513 -0.959382 1.108950 22 8 0 -1.273395 0.363952 2.061507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718166 0.000000 3 C 3.842266 1.462375 0.000000 4 O 4.169867 2.296062 1.384742 0.000000 5 C 1.498362 2.834305 3.413487 3.617853 0.000000 6 O 2.469873 3.478994 3.729840 3.402935 1.386659 7 C 5.466299 3.650396 2.406590 1.448900 4.663983 8 H 5.486755 4.055000 2.840177 2.070634 4.428880 9 H 6.130372 3.963649 2.566423 2.101590 5.388237 10 H 5.949682 4.287561 3.238199 2.006554 5.242572 11 C 2.903064 3.688149 4.016346 3.328870 2.480715 12 H 3.887835 4.707426 4.841437 3.975102 3.287537 13 H 3.260436 3.161345 3.295590 2.408261 2.887482 14 H 2.611605 3.918696 4.582446 4.052593 2.746895 15 C 1.345044 2.319597 3.650797 3.920887 2.556685 16 H 2.147634 3.190937 4.583505 4.853735 3.542353 17 C 2.389870 1.343920 2.496699 2.684099 2.940433 18 H 3.249756 2.171233 2.897402 2.623612 3.702034 19 H 1.097447 3.717375 4.864460 5.250312 2.147337 20 H 2.617262 1.104207 2.127232 3.229767 2.811458 21 O 4.680723 2.403536 1.203744 2.280711 4.089638 22 O 2.440944 3.343009 3.648959 4.077002 1.207588 6 7 8 9 10 6 O 0.000000 7 C 4.230937 0.000000 8 H 3.902945 1.095826 0.000000 9 H 5.150320 1.096045 1.801679 0.000000 10 H 4.595183 1.093858 1.816012 1.814616 0.000000 11 C 1.441093 4.215974 4.153992 5.222317 4.254175 12 H 1.988049 4.560516 4.353536 5.635000 4.445533 13 H 2.064787 3.333541 3.492479 4.317776 3.301172 14 H 2.111194 5.111045 5.159145 6.066180 5.123574 15 C 3.214197 5.341802 5.625880 5.944491 5.699197 16 H 4.171729 6.289754 6.648654 6.861648 6.568800 17 C 3.336876 4.131010 4.612273 4.648157 4.468986 18 H 3.734119 3.967713 4.603821 4.535288 4.044340 19 H 3.138352 6.515264 6.459667 7.178223 7.011170 20 H 3.822183 4.467041 4.715569 4.682637 5.229055 21 O 4.506048 2.705975 2.955764 2.468179 3.718889 22 O 2.165690 4.909669 4.489772 5.507240 5.657178 11 12 13 14 15 11 C 0.000000 12 H 1.099258 0.000000 13 H 1.098813 1.804643 0.000000 14 H 1.091064 1.801836 1.824341 0.000000 15 C 3.102387 4.177995 3.121564 2.653867 0.000000 16 H 3.892506 4.911529 3.949898 3.205477 1.088100 17 C 3.075234 4.141859 2.580275 3.020737 1.470489 18 H 3.066061 4.013794 2.340914 3.020566 2.244211 19 H 3.664602 4.523618 4.212708 3.214414 2.130341 20 H 4.331779 5.358955 4.015754 4.485483 2.527113 21 O 5.022160 5.770110 4.365586 5.659358 4.656961 22 O 3.504838 4.150056 3.851085 3.906996 3.561131 16 17 18 19 20 16 H 0.000000 17 C 2.225246 0.000000 18 H 2.752386 1.085500 0.000000 19 H 2.515721 3.407409 4.252219 0.000000 20 H 3.320925 2.142576 3.137913 3.405671 0.000000 21 O 5.585542 3.619299 4.082145 5.609330 2.627459 22 O 4.527328 3.841232 4.676287 2.811722 3.039494 21 22 21 O 0.000000 22 O 3.976562 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): 1.2877518 0.7273776 0.6851919 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 431.7959465528 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000151 0.000279 0.000051 Rot= 1.000000 0.000012 0.000021 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) = -0.187908288845 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=5.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=8.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.34D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.16D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-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 -0.010192235 0.005389702 -0.004049313 2 6 0.002730597 -0.000130589 0.002084472 3 6 0.004450904 -0.000631598 -0.000930775 4 8 0.005710100 -0.001184470 -0.001609223 5 6 -0.005658201 0.000546472 -0.001602544 6 8 0.001346263 0.000169777 0.000432712 7 6 0.001676455 0.002176303 0.000284912 8 1 -0.000086961 0.000080266 0.000028282 9 1 0.000258294 0.000385103 0.000058798 10 1 0.000069595 0.000253011 0.000053143 11 6 -0.000400165 0.000948270 0.000268393 12 1 -0.000050308 0.000078489 0.000046760 13 1 -0.000037357 0.000096815 -0.000012019 14 1 -0.000036184 0.000083591 0.000026837 15 6 -0.002466106 -0.002836222 0.004215945 16 1 0.000180359 -0.000700964 0.000441763 17 6 -0.001928683 0.000491489 0.005758754 18 1 -0.000456259 0.000387049 0.000487115 19 1 -0.001170253 0.001181655 -0.001025447 20 1 0.000428543 -0.000013665 0.000268190 21 8 0.007015319 -0.000188550 -0.001759802 22 8 -0.001383716 -0.006581935 -0.003466952 ------------------------------------------------------------------- Cartesian Forces: Max 0.010192235 RMS 0.002607798 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 = 0.001993494 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.72545 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216700 -0.698552 0.069483 2 6 0 0.401475 -1.438108 -0.201573 3 6 0 1.641970 -0.753754 0.163179 4 8 0 1.767041 0.350999 -0.662170 5 6 0 -1.519641 0.354378 0.875851 6 8 0 -1.274242 1.575563 0.266722 7 6 0 2.890439 1.226885 -0.396719 8 1 0 2.609462 1.903947 0.417822 9 1 0 3.777544 0.643764 -0.124206 10 1 0 3.025466 1.757299 -1.343805 11 6 0 -1.226460 1.731915 -1.165190 12 1 0 -1.291165 2.823026 -1.281683 13 1 0 -0.250169 1.367217 -1.513477 14 1 0 -2.063915 1.240681 -1.662904 15 6 0 -1.766805 -1.325459 -1.031577 16 1 0 -2.389363 -1.959433 -1.659867 17 6 0 -0.326667 -1.205161 -1.306273 18 1 0 0.045965 -0.826613 -2.253305 19 1 0 -3.234715 -0.865845 0.442971 20 1 0 -0.003398 -2.011066 0.651117 21 8 0 2.360110 -0.959596 1.107204 22 8 0 -1.274833 0.357793 2.058269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734091 0.000000 3 C 3.860203 1.462947 0.000000 4 O 4.184144 2.297351 1.384674 0.000000 5 C 1.498260 2.839812 3.425149 3.628746 0.000000 6 O 2.469561 3.479877 3.733729 3.407608 1.386562 7 C 5.477913 3.651742 2.407300 1.449023 4.672207 8 H 5.494196 4.053170 2.839764 2.070677 4.434011 9 H 6.145754 3.967117 2.568330 2.101723 5.398521 10 H 5.958934 4.289598 3.238896 2.006475 5.249101 11 C 2.900373 3.691582 4.021319 3.334817 2.479801 12 H 3.883783 4.710512 4.846056 3.980871 3.286545 13 H 3.261964 3.164740 3.299982 2.413826 2.888995 14 H 2.604829 3.922951 4.587585 4.058229 2.743546 15 C 1.344527 2.324442 3.657053 3.928745 2.553669 16 H 2.147158 3.191736 4.585718 4.858928 3.541187 17 C 2.391983 1.343434 2.497717 2.687027 2.935475 18 H 3.245211 2.170234 2.896884 2.623087 3.692896 19 H 1.097193 3.736950 4.885990 5.264940 2.148908 20 H 2.638124 1.104212 2.127476 3.230871 2.818656 21 O 4.700234 2.403772 1.203859 2.280366 4.102745 22 O 2.440953 3.337986 3.651663 4.080910 1.207499 6 7 8 9 10 6 O 0.000000 7 C 4.231584 0.000000 8 H 3.900490 1.095827 0.000000 9 H 5.151855 1.096015 1.801741 0.000000 10 H 4.595031 1.093866 1.816011 1.814664 0.000000 11 C 1.441215 4.218349 4.153291 5.225684 4.255752 12 H 1.988468 4.562525 4.352920 5.637441 4.446677 13 H 2.064278 3.336205 3.492204 4.321565 3.303140 14 H 2.111679 5.113613 5.158468 6.070135 5.125477 15 C 3.216229 5.348591 5.628635 5.953231 5.706728 16 H 4.177493 6.294798 6.650620 6.867724 6.575284 17 C 3.332362 4.134237 4.610847 4.654069 4.473743 18 H 3.723430 3.969232 4.600261 4.540898 4.047372 19 H 3.136079 6.527029 6.467363 7.195302 7.018783 20 H 3.824488 4.467280 4.712621 4.684524 5.230135 21 O 4.510205 2.706240 2.955892 2.469058 3.719094 22 O 2.166242 4.912411 4.491036 5.511033 5.659090 11 12 13 14 15 11 C 0.000000 12 H 1.099218 0.000000 13 H 1.098842 1.804655 0.000000 14 H 1.091036 1.801745 1.824285 0.000000 15 C 3.107629 4.183146 3.127765 2.659309 0.000000 16 H 3.901679 4.921481 3.957800 3.216622 1.088233 17 C 3.075052 4.142119 2.581843 3.021152 1.471029 18 H 3.057634 4.006473 2.334080 3.012287 2.242231 19 H 3.656176 4.512159 4.209723 3.200458 2.130797 20 H 4.336445 5.363068 4.019845 4.491579 2.532018 21 O 5.027075 5.774670 4.369849 5.664513 4.662581 22 O 3.504460 4.151255 3.850486 3.905031 3.552819 16 17 18 19 20 16 H 0.000000 17 C 2.224560 0.000000 18 H 2.750685 1.085828 0.000000 19 H 2.516443 3.410532 4.246681 0.000000 20 H 3.322069 2.141345 3.137042 3.434568 0.000000 21 O 5.586935 3.619937 4.082397 5.634896 2.626742 22 O 4.520648 3.829097 4.662295 2.819152 3.034487 21 22 21 O 0.000000 22 O 3.981563 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): 1.2897932 0.7256145 0.6829066 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 431.6417721556 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000145 0.000279 0.000064 Rot= 1.000000 0.000012 0.000020 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) = -0.188978373811 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.33D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.78D-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 -0.009396441 0.004967242 -0.003814356 2 6 0.002390046 0.000015215 0.002321009 3 6 0.004133425 -0.000513202 -0.000825310 4 8 0.005538693 -0.001201121 -0.001677557 5 6 -0.005334203 0.000560933 -0.001620460 6 8 0.001247154 0.000246167 0.000425200 7 6 0.001626517 0.002041880 0.000283005 8 1 -0.000087143 0.000068946 0.000027916 9 1 0.000247568 0.000365872 0.000060086 10 1 0.000071698 0.000241534 0.000054139 11 6 -0.000416170 0.001036922 0.000264542 12 1 -0.000046305 0.000086437 0.000048514 13 1 -0.000042419 0.000098368 -0.000015562 14 1 -0.000041576 0.000095476 0.000028092 15 6 -0.002376034 -0.002563686 0.003914893 16 1 0.000156345 -0.000630231 0.000408444 17 6 -0.001854910 0.000356747 0.005634181 18 1 -0.000413000 0.000332601 0.000476779 19 1 -0.001058003 0.001068568 -0.000944185 20 1 0.000398908 0.000000966 0.000286829 21 8 0.006909284 -0.000260211 -0.001922622 22 8 -0.001653434 -0.006415423 -0.003413578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009396441 RMS 0.002485385 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 = 0.001953280 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.90046 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228723 -0.692152 0.064587 2 6 0 0.404458 -1.437995 -0.198331 3 6 0 1.647291 -0.754369 0.162140 4 8 0 1.772490 0.349789 -0.663878 5 6 0 -1.526551 0.355125 0.873658 6 8 0 -1.273044 1.575845 0.267141 7 6 0 2.892574 1.229517 -0.396348 8 1 0 2.608072 1.904985 0.418293 9 1 0 3.781425 0.649395 -0.123238 10 1 0 3.026628 1.761049 -1.342952 11 6 0 -1.227026 1.733354 -1.164838 12 1 0 -1.291867 2.824461 -1.280882 13 1 0 -0.250877 1.368791 -1.513748 14 1 0 -2.064615 1.242296 -1.662450 15 6 0 -1.769869 -1.328736 -1.026596 16 1 0 -2.387171 -1.969093 -1.653803 17 6 0 -0.329085 -1.204765 -1.298847 18 1 0 0.039766 -0.821692 -2.245921 19 1 0 -3.251348 -0.849763 0.428824 20 1 0 0.002664 -2.010906 0.655837 21 8 0 2.366971 -0.959890 1.105206 22 8 0 -1.276610 0.351466 2.054912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.749373 0.000000 3 C 3.877741 1.463529 0.000000 4 O 4.198334 2.298786 1.384611 0.000000 5 C 1.498142 2.844861 3.436642 3.639741 0.000000 6 O 2.469445 3.480504 3.737550 3.412518 1.386465 7 C 5.489350 3.653156 2.407996 1.449166 4.680399 8 H 5.501347 4.051131 2.839169 2.070731 4.438979 9 H 6.160918 3.970735 2.570316 2.101874 5.408789 10 H 5.968088 4.291831 3.239630 2.006404 5.255608 11 C 2.897924 3.695042 4.026331 3.341004 2.478849 12 H 3.880020 4.713594 4.850669 3.986850 3.285534 13 H 3.263511 3.168255 3.304460 2.419640 2.890427 14 H 2.598399 3.927331 4.592826 4.064122 2.740151 15 C 1.344049 2.329305 3.663328 3.936663 2.550599 16 H 2.146754 3.192751 4.588037 4.864149 3.539875 17 C 2.393815 1.342989 2.498680 2.690063 2.930351 18 H 3.240567 2.169206 2.896105 2.622509 3.683750 19 H 1.096937 3.755564 4.906820 5.279381 2.150478 20 H 2.658529 1.104205 2.127773 3.232153 2.825605 21 O 4.719637 2.404007 1.203973 2.279984 4.116113 22 O 2.440707 3.332456 3.654402 4.085196 1.207413 6 7 8 9 10 6 O 0.000000 7 C 4.232320 0.000000 8 H 3.897979 1.095828 0.000000 9 H 5.153480 1.095986 1.801809 0.000000 10 H 4.594984 1.093872 1.816009 1.814716 0.000000 11 C 1.441350 4.220846 4.152558 5.229195 4.257472 12 H 1.988912 4.564625 4.352259 5.639977 4.447932 13 H 2.063798 3.339052 3.491974 4.325565 3.305311 14 H 2.112146 5.116337 5.157776 6.074281 5.127566 15 C 3.218257 5.355394 5.631254 5.962040 5.714301 16 H 4.183048 6.299842 6.652407 6.873913 6.581778 17 C 3.327937 4.137550 4.609339 4.660071 4.478706 18 H 3.713102 3.970754 4.596629 4.546415 4.050585 19 H 3.134230 6.538508 6.474685 7.211944 7.026272 20 H 3.826656 4.467551 4.709436 4.686491 5.231363 21 O 4.514644 2.706367 2.955925 2.469727 3.719158 22 O 2.166851 4.915459 4.492516 5.515144 5.661295 11 12 13 14 15 11 C 0.000000 12 H 1.099175 0.000000 13 H 1.098868 1.804678 0.000000 14 H 1.091013 1.801660 1.824214 0.000000 15 C 3.112906 4.188340 3.133896 2.664844 0.000000 16 H 3.910644 4.931220 3.965455 3.227559 1.088351 17 C 3.075190 4.142696 2.583696 3.021982 1.471512 18 H 3.049879 3.999872 2.327824 3.004814 2.240229 19 H 3.648305 4.501397 4.206945 3.187236 2.131300 20 H 4.341253 5.367258 4.024144 4.497935 2.537283 21 O 5.032244 5.779431 4.374335 5.669964 4.668412 22 O 3.504121 4.152524 3.849989 3.902987 3.544301 16 17 18 19 20 16 H 0.000000 17 C 2.223940 0.000000 18 H 2.749028 1.086161 0.000000 19 H 2.517348 3.413282 4.241047 0.000000 20 H 3.323777 2.140259 3.136208 3.462424 0.000000 21 O 5.588603 3.620518 4.082282 5.659958 2.626122 22 O 4.513636 3.816720 4.648258 2.826075 3.028985 21 22 21 O 0.000000 22 O 3.987139 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): 1.2918784 0.7238522 0.6805941 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 431.4878337339 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000139 0.000278 0.000077 Rot= 1.000000 0.000013 0.000020 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) = -0.189990779178 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=4.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.78D-07 Max=8.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.32D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.70D-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 -0.008660346 0.004571040 -0.003592900 2 6 0.002083859 0.000154982 0.002522322 3 6 0.003843682 -0.000414066 -0.000732913 4 8 0.005347729 -0.001210528 -0.001731508 5 6 -0.005021908 0.000563018 -0.001622370 6 8 0.001144525 0.000299162 0.000417229 7 6 0.001572019 0.001900381 0.000275387 8 1 -0.000086391 0.000057650 0.000027056 9 1 0.000236151 0.000345264 0.000060679 10 1 0.000073726 0.000229102 0.000054497 11 6 -0.000430799 0.001118020 0.000263620 12 1 -0.000042035 0.000093932 0.000051683 13 1 -0.000047125 0.000099860 -0.000018734 14 1 -0.000046606 0.000107286 0.000028766 15 6 -0.002272490 -0.002315184 0.003630285 16 1 0.000136619 -0.000566619 0.000376468 17 6 -0.001765192 0.000242235 0.005493391 18 1 -0.000371287 0.000282252 0.000464034 19 1 -0.000957580 0.000966190 -0.000869808 20 1 0.000368560 0.000019416 0.000303972 21 8 0.006793205 -0.000326037 -0.002063029 22 8 -0.001898314 -0.006217356 -0.003338127 ------------------------------------------------------------------- Cartesian Forces: Max 0.008660346 RMS 0.002369286 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 = 0.000000009 at pt 72 Maximum DWI gradient std dev = 0.001913558 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 5.07548 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240428 -0.685932 0.059719 2 6 0 0.407201 -1.437684 -0.194648 3 6 0 1.652521 -0.754892 0.161165 4 8 0 1.778034 0.348505 -0.665732 5 6 0 -1.533420 0.355910 0.871348 6 8 0 -1.271888 1.576187 0.267575 7 6 0 2.894750 1.232092 -0.395971 8 1 0 2.606624 1.905897 0.418773 9 1 0 3.785329 0.654988 -0.122212 10 1 0 3.027888 1.764794 -1.342052 11 6 0 -1.227644 1.734982 -1.164466 12 1 0 -1.292535 2.826099 -1.279972 13 1 0 -0.251701 1.370477 -1.514084 14 1 0 -2.065436 1.244197 -1.661964 15 6 0 -1.772952 -1.331864 -1.021723 16 1 0 -2.385142 -1.978275 -1.647911 17 6 0 -0.331503 -1.204495 -1.291214 18 1 0 0.033899 -0.817313 -2.238338 19 1 0 -3.267270 -0.834396 0.415046 20 1 0 0.008556 -2.010407 0.661097 21 8 0 2.374090 -0.960268 1.102960 22 8 0 -1.278732 0.345007 2.051457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.764014 0.000000 3 C 3.894882 1.464114 0.000000 4 O 4.212408 2.300343 1.384557 0.000000 5 C 1.498012 2.849444 3.447965 3.650808 0.000000 6 O 2.469506 3.480862 3.741312 3.417644 1.386369 7 C 5.500593 3.654605 2.408659 1.449328 4.688548 8 H 5.508213 4.048862 2.838393 2.070793 4.443787 9 H 6.175834 3.974453 2.572341 2.102042 5.419013 10 H 5.977138 4.294229 3.240387 2.006344 5.262093 11 C 2.895718 3.698523 4.031391 3.347410 2.477877 12 H 3.876549 4.716659 4.855278 3.993014 3.284515 13 H 3.265074 3.171881 3.309035 2.425686 2.891788 14 H 2.592337 3.931849 4.598191 4.070258 2.736743 15 C 1.343606 2.334163 3.669603 3.944600 2.547484 16 H 2.146414 3.193962 4.590441 4.869355 3.538434 17 C 2.395396 1.342579 2.499580 2.693174 2.925088 18 H 3.235875 2.168153 2.895073 2.621875 3.674655 19 H 1.096678 3.773251 4.926979 5.293622 2.152040 20 H 2.678399 1.104187 2.128115 3.233574 2.832199 21 O 4.738924 2.404239 1.204085 2.279570 4.129722 22 O 2.440229 3.326461 3.657216 4.089859 1.207328 6 7 8 9 10 6 O 0.000000 7 C 4.233151 0.000000 8 H 3.895436 1.095827 0.000000 9 H 5.155190 1.095958 1.801883 0.000000 10 H 4.595056 1.093877 1.816006 1.814772 0.000000 11 C 1.441497 4.223460 4.151803 5.232837 4.259340 12 H 1.989373 4.566801 4.351546 5.642592 4.449301 13 H 2.063348 3.342078 3.491795 4.329763 3.307686 14 H 2.112594 5.119212 5.157078 6.078607 5.129845 15 C 3.220266 5.362171 5.633721 5.970862 5.721884 16 H 4.188391 6.304845 6.653999 6.880157 6.588248 17 C 3.323602 4.140909 4.607731 4.666107 4.483834 18 H 3.703176 3.972260 4.592932 4.551801 4.053958 19 H 3.132764 6.549703 6.481655 7.228145 7.033647 20 H 3.828584 4.467809 4.705966 4.688489 5.232697 21 O 4.519361 2.706348 2.955856 2.470160 3.719071 22 O 2.167507 4.918818 4.494221 5.519569 5.663803 11 12 13 14 15 11 C 0.000000 12 H 1.099131 0.000000 13 H 1.098891 1.804710 0.000000 14 H 1.090994 1.801584 1.824129 0.000000 15 C 3.118217 4.193584 3.139947 2.670496 0.000000 16 H 3.919413 4.940767 3.972861 3.238324 1.088456 17 C 3.075655 4.143596 2.585830 3.023255 1.471945 18 H 3.042844 3.994038 2.322183 2.998206 2.238219 19 H 3.640966 4.491312 4.204362 3.174732 2.131846 20 H 4.346126 5.371441 4.028589 4.504498 2.542848 21 O 5.037666 5.784382 4.379049 5.675726 4.674433 22 O 3.503826 4.153844 3.849605 3.900889 3.535617 16 17 18 19 20 16 H 0.000000 17 C 2.223376 0.000000 18 H 2.747399 1.086496 0.000000 19 H 2.518413 3.415702 4.235382 0.000000 20 H 3.326010 2.139312 3.135418 3.489209 0.000000 21 O 5.590521 3.621043 4.081814 5.684542 2.625603 22 O 4.506341 3.804161 4.634256 2.832511 3.022943 21 22 21 O 0.000000 22 O 3.993307 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): 1.2940035 0.7220918 0.6782591 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 431.3343725548 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000133 0.000278 0.000088 Rot= 1.000000 0.000013 0.000019 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) = -0.190949302180 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.48D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=9.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=8.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.31D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.10D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.61D-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 -0.007980527 0.004201505 -0.003386189 2 6 0.001810160 0.000288127 0.002689722 3 6 0.003579824 -0.000332315 -0.000651516 4 8 0.005140959 -0.001213284 -0.001769948 5 6 -0.004724979 0.000555197 -0.001609381 6 8 0.001039546 0.000331545 0.000409605 7 6 0.001514569 0.001754263 0.000261699 8 1 -0.000084671 0.000046637 0.000025636 9 1 0.000224326 0.000323675 0.000060491 10 1 0.000075558 0.000215857 0.000054100 11 6 -0.000444249 0.001190436 0.000265767 12 1 -0.000037581 0.000100828 0.000055996 13 1 -0.000051470 0.000101153 -0.000021434 14 1 -0.000051261 0.000118774 0.000028975 15 6 -0.002157605 -0.002089596 0.003361835 16 1 0.000120704 -0.000509580 0.000346013 17 6 -0.001663057 0.000145279 0.005337769 18 1 -0.000331405 0.000235723 0.000449144 19 1 -0.000867811 0.000873788 -0.000802384 20 1 0.000338040 0.000040535 0.000319318 21 8 0.006668505 -0.000386515 -0.002182085 22 8 -0.002117576 -0.005992030 -0.003243133 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980527 RMS 0.002258959 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.001875835 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 5.25049 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251815 -0.679899 0.054876 2 6 0 0.409710 -1.437162 -0.190536 3 6 0 1.657667 -0.755333 0.160248 4 8 0 1.783648 0.347150 -0.667723 5 6 0 -1.540242 0.356720 0.868940 6 8 0 -1.270786 1.576574 0.268024 7 6 0 2.896960 1.234592 -0.395598 8 1 0 2.605133 1.906671 0.419253 9 1 0 3.789241 0.660503 -0.121139 10 1 0 3.029248 1.768506 -1.341116 11 6 0 -1.228315 1.736801 -1.164067 12 1 0 -1.293161 2.827943 -1.278928 13 1 0 -0.252644 1.372276 -1.514482 14 1 0 -2.066382 1.246403 -1.661450 15 6 0 -1.776029 -1.334847 -1.016967 16 1 0 -2.383242 -1.987001 -1.642206 17 6 0 -0.333896 -1.204342 -1.283399 18 1 0 0.028389 -0.813489 -2.230599 19 1 0 -3.282522 -0.819718 0.401613 20 1 0 0.014237 -2.009495 0.666907 21 8 0 2.381463 -0.960731 1.100468 22 8 0 -1.281202 0.338455 2.047926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.778019 0.000000 3 C 3.911629 1.464697 0.000000 4 O 4.226339 2.301996 1.384513 0.000000 5 C 1.497869 2.853562 3.459122 3.661922 0.000000 6 O 2.469720 3.480941 3.745029 3.422963 1.386272 7 C 5.511631 3.656054 2.409276 1.449506 4.696645 8 H 5.514804 4.046350 2.837436 2.070859 4.448450 9 H 6.190478 3.978221 2.574370 2.102224 5.429174 10 H 5.986076 4.296757 3.241156 2.006297 5.268560 11 C 2.893754 3.702017 4.036512 3.354014 2.476901 12 H 3.873371 4.719692 4.859885 3.999333 3.283493 13 H 3.266648 3.175608 3.313718 2.431948 2.893089 14 H 2.586658 3.936514 4.603702 4.076626 2.733355 15 C 1.343196 2.338997 3.675858 3.952516 2.544334 16 H 2.146131 3.195348 4.592906 4.874511 3.536881 17 C 2.396755 1.342201 2.500409 2.696327 2.919717 18 H 3.231187 2.167079 2.893800 2.621183 3.665669 19 H 1.096419 3.790047 4.946501 5.307650 2.153588 20 H 2.697665 1.104161 2.128494 3.235094 2.838344 21 O 4.758087 2.404472 1.204194 2.279131 4.143556 22 O 2.439545 3.320047 3.660144 4.094891 1.207247 6 7 8 9 10 6 O 0.000000 7 C 4.234082 0.000000 8 H 3.892889 1.095826 0.000000 9 H 5.156986 1.095934 1.801962 0.000000 10 H 4.595265 1.093878 1.816001 1.814828 0.000000 11 C 1.441653 4.226186 4.151034 5.236600 4.261361 12 H 1.989846 4.569043 4.350777 5.645270 4.450786 13 H 2.062930 3.345275 3.491676 4.334150 3.310267 14 H 2.113021 5.122234 5.156388 6.083104 5.132314 15 C 3.222242 5.368885 5.636022 5.979645 5.729446 16 H 4.193519 6.309772 6.655387 6.886397 6.594660 17 C 3.319363 4.144275 4.606009 4.672125 4.489086 18 H 3.693694 3.973734 4.589183 4.557026 4.057467 19 H 3.131636 6.560620 6.488297 7.243905 7.040913 20 H 3.830180 4.468009 4.702173 4.690476 5.234094 21 O 4.524356 2.706177 2.955685 2.470337 3.718830 22 O 2.168201 4.922490 4.496163 5.524305 5.666624 11 12 13 14 15 11 C 0.000000 12 H 1.099086 0.000000 13 H 1.098910 1.804752 0.000000 14 H 1.090979 1.801518 1.824031 0.000000 15 C 3.123563 4.198881 3.145908 2.676287 0.000000 16 H 3.927998 4.950145 3.980013 3.248949 1.088548 17 C 3.076450 4.144820 2.588235 3.024992 1.472333 18 H 3.036573 3.989010 2.317191 2.992515 2.236211 19 H 3.634131 4.481876 4.201954 3.162923 2.132428 20 H 4.350992 5.375534 4.033120 4.511218 2.548652 21 O 5.043342 5.789511 4.383994 5.681809 4.680622 22 O 3.503579 4.155196 3.849346 3.898762 3.526805 16 17 18 19 20 16 H 0.000000 17 C 2.222862 0.000000 18 H 2.745778 1.086832 0.000000 19 H 2.519614 3.417835 4.229741 0.000000 20 H 3.328725 2.138495 3.134672 3.514907 0.000000 21 O 5.592665 3.621511 4.081010 5.708678 2.625193 22 O 4.498812 3.791482 4.620366 2.838484 3.016330 21 22 21 O 0.000000 22 O 4.000084 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): 1.2961642 0.7203335 0.6759058 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 431.1815639045 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000127 0.000278 0.000099 Rot= 1.000000 0.000013 0.000019 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) = -0.191857420328 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.47D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=9.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=8.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.30D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.08D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.007353193 0.003858337 -0.003194685 2 6 0.001566887 0.000413961 0.002824858 3 6 0.003339787 -0.000265925 -0.000579286 4 8 0.004921937 -0.001209834 -0.001792210 5 6 -0.004445696 0.000539767 -0.001582997 6 8 0.000933252 0.000346507 0.000403025 7 6 0.001455703 0.001605873 0.000241710 8 1 -0.000081957 0.000036144 0.000023610 9 1 0.000212348 0.000301478 0.000059459 10 1 0.000077104 0.000201946 0.000052857 11 6 -0.000456711 0.001253302 0.000270972 12 1 -0.000033027 0.000106999 0.000061150 13 1 -0.000055458 0.000102118 -0.000023588 14 1 -0.000055542 0.000129708 0.000028850 15 6 -0.002033620 -0.001885365 0.003109056 16 1 0.000108122 -0.000458523 0.000317186 17 6 -0.001551674 0.000063248 0.005169006 18 1 -0.000293552 0.000192730 0.000432412 19 1 -0.000787523 0.000790574 -0.000741724 20 1 0.000307811 0.000063325 0.000332662 21 8 0.006536403 -0.000442358 -0.002280982 22 8 -0.002311401 -0.005744012 -0.003131342 ------------------------------------------------------------------- Cartesian Forces: Max 0.007353193 RMS 0.002153897 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 = 0.000000008 at pt 71 Maximum DWI gradient std dev = 0.001841961 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 5.42551 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262884 -0.674053 0.050056 2 6 0 0.411997 -1.436421 -0.186013 3 6 0 1.662735 -0.755705 0.159387 4 8 0 1.789307 0.345729 -0.669840 5 6 0 -1.547016 0.357546 0.866449 6 8 0 -1.269749 1.576991 0.268492 7 6 0 2.899198 1.236995 -0.395241 8 1 0 2.603620 1.907299 0.419717 9 1 0 3.793144 0.665903 -0.120036 10 1 0 3.030709 1.772157 -1.340161 11 6 0 -1.229042 1.738810 -1.163636 12 1 0 -1.293735 2.829998 -1.277724 13 1 0 -0.253709 1.374187 -1.514936 14 1 0 -2.067457 1.248926 -1.660913 15 6 0 -1.779075 -1.337688 -1.012333 16 1 0 -2.381434 -1.995293 -1.636701 17 6 0 -0.336239 -1.204299 -1.275430 18 1 0 0.023258 -0.810235 -2.222747 19 1 0 -3.297144 -0.805699 0.388494 20 1 0 0.019671 -2.008102 0.673266 21 8 0 2.389081 -0.961284 1.097736 22 8 0 -1.284021 0.331846 2.044342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.791401 0.000000 3 C 3.927990 1.465272 0.000000 4 O 4.240101 2.303721 1.384483 0.000000 5 C 1.497718 2.857223 3.470125 3.673061 0.000000 6 O 2.470067 3.480732 3.748711 3.428454 1.386174 7 C 5.522453 3.657471 2.409835 1.449696 4.704691 8 H 5.521131 4.043585 2.836305 2.070927 4.452987 9 H 6.204828 3.981994 2.576371 2.102417 5.439260 10 H 5.994896 4.299382 3.241926 2.006267 5.275019 11 C 2.892021 3.705516 4.041704 3.360795 2.475933 12 H 3.870481 4.722677 4.864490 4.005779 3.282476 13 H 3.268222 3.179421 3.318517 2.438407 2.894340 14 H 2.581367 3.941333 4.609378 4.083212 2.730015 15 C 1.342815 2.343789 3.682076 3.960371 2.541159 16 H 2.145898 3.196888 4.595412 4.879579 3.535232 17 C 2.397923 1.341852 2.501166 2.699495 2.914273 18 H 3.226550 2.165990 2.892303 2.620439 3.656857 19 H 1.096159 3.805994 4.965419 5.321451 2.155116 20 H 2.716272 1.104128 2.128904 3.236675 2.843962 21 O 4.777123 2.404709 1.204300 2.278669 4.157603 22 O 2.438684 3.313265 3.663222 4.100283 1.207169 6 7 8 9 10 6 O 0.000000 7 C 4.235122 0.000000 8 H 3.890368 1.095824 0.000000 9 H 5.158868 1.095912 1.802044 0.000000 10 H 4.595627 1.093878 1.815995 1.814886 0.000000 11 C 1.441816 4.229021 4.150265 5.240476 4.263538 12 H 1.990323 4.571337 4.349949 5.647998 4.452386 13 H 2.062543 3.348636 3.491622 4.338713 3.313054 14 H 2.113426 5.125401 5.155719 6.087763 5.134973 15 C 3.224171 5.375503 5.638149 5.988338 5.736953 16 H 4.198430 6.314585 6.656564 6.892579 6.600978 17 C 3.315224 4.147614 4.604165 4.678076 4.494421 18 H 3.684696 3.975168 4.585398 4.562063 4.061092 19 H 3.130806 6.571262 6.494640 7.259228 7.048071 20 H 3.831363 4.468114 4.698026 4.692412 5.235513 21 O 4.529627 2.705851 2.955419 2.470243 3.718431 22 O 2.168924 4.926478 4.498357 5.529352 5.669766 11 12 13 14 15 11 C 0.000000 12 H 1.099041 0.000000 13 H 1.098925 1.804801 0.000000 14 H 1.090968 1.801462 1.823919 0.000000 15 C 3.128941 4.204235 3.151765 2.682237 0.000000 16 H 3.936410 4.959373 3.986909 3.259467 1.088631 17 C 3.077578 4.146367 2.590901 3.027214 1.472680 18 H 3.031106 3.984825 2.312878 2.987790 2.234214 19 H 3.627765 4.473055 4.199696 3.151775 2.133040 20 H 4.355783 5.379462 4.037679 4.518045 2.554640 21 O 5.049270 5.794804 4.389171 5.688225 4.686959 22 O 3.503383 4.156558 3.849218 3.896629 3.517908 16 17 18 19 20 16 H 0.000000 17 C 2.222389 0.000000 18 H 2.744150 1.087168 0.000000 19 H 2.520926 3.419719 4.224176 0.000000 20 H 3.331879 2.137800 3.133974 3.539509 0.000000 21 O 5.595009 3.621925 4.079894 5.732397 2.624901 22 O 4.491098 3.778745 4.606666 2.844029 3.009123 21 22 21 O 0.000000 22 O 4.007484 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): 1.2983558 0.7185772 0.6735381 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 431.0295158807 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000121 0.000278 0.000109 Rot= 1.000000 0.000014 0.000019 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) = -0.192718300653 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.47D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.00D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=3.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=8.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.29D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.06D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.43D-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 -0.006774341 0.003540717 -0.003018197 2 6 0.001351896 0.000531795 0.002929687 3 6 0.003121423 -0.000212927 -0.000514590 4 8 0.004693933 -0.001200455 -0.001798095 5 6 -0.004185140 0.000518821 -0.001544983 6 8 0.000826545 0.000347428 0.000398043 7 6 0.001396840 0.001457406 0.000215328 8 1 -0.000078239 0.000026372 0.000020943 9 1 0.000200449 0.000279010 0.000057534 10 1 0.000078303 0.000187513 0.000050706 11 6 -0.000468369 0.001306018 0.000279090 12 1 -0.000028449 0.000112345 0.000066841 13 1 -0.000059105 0.000102643 -0.000025151 14 1 -0.000059457 0.000139889 0.000028517 15 6 -0.001902780 -0.001700705 0.002871318 16 1 0.000098386 -0.000412839 0.000290029 17 6 -0.001433826 -0.000006321 0.004989009 18 1 -0.000257843 0.000153002 0.000414158 19 1 -0.000715614 0.000715707 -0.000687454 20 1 0.000278267 0.000086945 0.000343868 21 8 0.006397875 -0.000494408 -0.002361039 22 8 -0.002480753 -0.005477956 -0.003005564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774341 RMS 0.002053659 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 = 0.000000008 at pt 71 Maximum DWI gradient std dev = 0.001812967 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 5.60053 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273637 -0.668396 0.045254 2 6 0 0.414072 -1.435451 -0.181095 3 6 0 1.667733 -0.756018 0.158580 4 8 0 1.794986 0.344245 -0.672068 5 6 0 -1.553744 0.358378 0.863895 6 8 0 -1.268788 1.577426 0.268980 7 6 0 2.901462 1.239284 -0.394914 8 1 0 2.602108 1.907778 0.420149 9 1 0 3.797027 0.671154 -0.118920 10 1 0 3.032269 1.775719 -1.339206 11 6 0 -1.229828 1.741007 -1.163166 12 1 0 -1.294251 2.832261 -1.276340 13 1 0 -0.254899 1.376207 -1.515441 14 1 0 -2.068665 1.251778 -1.660356 15 6 0 -1.782067 -1.340394 -1.007827 16 1 0 -2.379687 -2.003174 -1.631404 17 6 0 -0.338510 -1.204360 -1.267334 18 1 0 0.018525 -0.807563 -2.214825 19 1 0 -3.311172 -0.792309 0.375652 20 1 0 0.024828 -2.006170 0.680173 21 8 0 2.396938 -0.961929 1.094768 22 8 0 -1.287189 0.325217 2.040726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.804173 0.000000 3 C 3.943972 1.465835 0.000000 4 O 4.253667 2.305492 1.384467 0.000000 5 C 1.497560 2.860442 3.480986 3.684206 0.000000 6 O 2.470524 3.480232 3.752373 3.434096 1.386074 7 C 5.533049 3.658829 2.410326 1.449896 4.712690 8 H 5.527215 4.040566 2.835010 2.070995 4.457427 9 H 6.218867 3.985728 2.578316 2.102620 5.449266 10 H 6.003587 4.302067 3.242685 2.006255 5.281479 11 C 2.890509 3.709010 4.046975 3.367732 2.474987 12 H 3.867868 4.725600 4.869096 4.012326 3.281470 13 H 3.269781 3.183304 3.323439 2.445047 2.895551 14 H 2.576467 3.946314 4.615240 4.090003 2.726747 15 C 1.342461 2.348520 3.688241 3.968129 2.537972 16 H 2.145708 3.198562 4.597940 4.884526 3.533501 17 C 2.398929 1.341528 2.501850 2.702652 2.908794 18 H 3.222007 2.164892 2.890604 2.619651 3.648282 19 H 1.095900 3.821131 4.983767 5.335009 2.156622 20 H 2.734173 1.104090 2.129337 3.238281 2.848988 21 O 4.796030 2.404954 1.204403 2.278189 4.171858 22 O 2.437673 3.306165 3.666485 4.106022 1.207096 6 7 8 9 10 6 O 0.000000 7 C 4.236281 0.000000 8 H 3.887907 1.095821 0.000000 9 H 5.160840 1.095893 1.802128 0.000000 10 H 4.596159 1.093874 1.815987 1.814942 0.000000 11 C 1.441984 4.231960 4.149509 5.244454 4.265872 12 H 1.990798 4.573674 4.349064 5.650763 4.454101 13 H 2.062187 3.352155 3.491642 4.343440 3.316043 14 H 2.113808 5.128709 5.155090 6.092576 5.137818 15 C 3.226044 5.381992 5.640100 5.996896 5.744371 16 H 4.203124 6.319254 6.657529 6.898654 6.607168 17 C 3.311195 4.150895 4.602199 4.683916 4.499799 18 H 3.676225 3.976554 4.581600 4.566891 4.064813 19 H 3.130232 6.581638 6.500717 7.274119 7.055122 20 H 3.832060 4.468087 4.693504 4.694262 5.236915 21 O 4.535173 2.705372 2.955068 2.469868 3.717874 22 O 2.169665 4.930787 4.500823 5.534708 5.673237 11 12 13 14 15 11 C 0.000000 12 H 1.098997 0.000000 13 H 1.098937 1.804859 0.000000 14 H 1.090959 1.801420 1.823795 0.000000 15 C 3.134347 4.209646 3.157505 2.688361 0.000000 16 H 3.944657 4.968468 3.993543 3.269906 1.088704 17 C 3.079040 4.148233 2.593815 3.029937 1.472992 18 H 3.026480 3.981514 2.309275 2.984071 2.232237 19 H 3.621829 4.464813 4.197558 3.141248 2.133676 20 H 4.360436 5.383153 4.042208 4.524932 2.560755 21 O 5.055448 5.800251 4.394577 5.694981 4.693423 22 O 3.503238 4.157914 3.849224 3.894512 3.508965 16 17 18 19 20 16 H 0.000000 17 C 2.221948 0.000000 18 H 2.742496 1.087502 0.000000 19 H 2.522327 3.421389 4.218730 0.000000 20 H 3.335429 2.137217 3.133323 3.563016 0.000000 21 O 5.597530 3.622288 4.078490 5.755729 2.624735 22 O 4.483246 3.766014 4.593233 2.849182 3.001310 21 22 21 O 0.000000 22 O 4.015517 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): 1.3005731 0.7168221 0.6711596 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 430.8782695700 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000116 0.000278 0.000118 Rot= 1.000000 0.000014 0.000019 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) = -0.193534822125 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.47D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=9.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.93D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=8.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.29D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=2.34D-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 -0.006239929 0.003247441 -0.002856046 2 6 0.001163001 0.000641020 0.003006391 3 6 0.002922629 -0.000171435 -0.000456033 4 8 0.004459890 -0.001185330 -0.001787809 5 6 -0.003943432 0.000494231 -0.001497236 6 8 0.000720177 0.000337660 0.000395043 7 6 0.001339249 0.001310818 0.000182587 8 1 -0.000073520 0.000017493 0.000017629 9 1 0.000188819 0.000256568 0.000054700 10 1 0.000079127 0.000172701 0.000047612 11 6 -0.000479373 0.001348260 0.000289857 12 1 -0.000023912 0.000116789 0.000072773 13 1 -0.000062427 0.000102635 -0.000026105 14 1 -0.000063021 0.000149152 0.000028091 15 6 -0.001767231 -0.001533738 0.002647904 16 1 0.000091025 -0.000371942 0.000264526 17 6 -0.001311927 -0.000065655 0.004799801 18 1 -0.000224332 0.000116284 0.000394711 19 1 -0.000651064 0.000648354 -0.000639070 20 1 0.000249733 0.000110696 0.000352864 21 8 0.006253681 -0.000543559 -0.002423660 22 8 -0.002627163 -0.005198444 -0.002868530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253681 RMS 0.001957874 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 = 0.000000007 at pt 71 Maximum DWI gradient std dev = 0.001789585 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 5.77554 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284076 -0.662926 0.040463 2 6 0 0.415950 -1.434246 -0.175803 3 6 0 1.672669 -0.756284 0.157825 4 8 0 1.800662 0.342705 -0.674393 5 6 0 -1.560428 0.359211 0.861295 6 8 0 -1.267914 1.577865 0.269492 7 6 0 2.903749 1.241444 -0.394632 8 1 0 2.600621 1.908110 0.420529 9 1 0 3.800881 0.676225 -0.117812 10 1 0 3.033927 1.779161 -1.338274 11 6 0 -1.230674 1.743387 -1.162649 12 1 0 -1.294702 2.834731 -1.274759 13 1 0 -0.256218 1.378329 -1.515986 14 1 0 -2.070009 1.254964 -1.659778 15 6 0 -1.784981 -1.342969 -1.003454 16 1 0 -2.377967 -2.010666 -1.626325 17 6 0 -0.340688 -1.204521 -1.259139 18 1 0 0.014205 -0.805486 -2.206875 19 1 0 -3.324642 -0.779516 0.363047 20 1 0 0.029683 -2.003649 0.687619 21 8 0 2.405027 -0.962673 1.091570 22 8 0 -1.290706 0.318603 2.037100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816354 0.000000 3 C 3.959586 1.466384 0.000000 4 O 4.267013 2.307287 1.384466 0.000000 5 C 1.497396 2.863238 3.491721 3.695340 0.000000 6 O 2.471070 3.479440 3.756028 3.439869 1.385971 7 C 5.543415 3.660101 2.410742 1.450102 4.720653 8 H 5.533077 4.037295 2.833567 2.071059 4.461805 9 H 6.232582 3.989386 2.580182 2.102830 5.459193 10 H 6.012142 4.304779 3.243426 2.006261 5.287954 11 C 2.889200 3.712491 4.052334 3.374804 2.474072 12 H 3.865523 4.728446 4.873702 4.018944 3.280478 13 H 3.271309 3.187237 3.328486 2.451847 2.896728 14 H 2.571954 3.951459 4.621303 4.096986 2.723574 15 C 1.342132 2.353177 3.694336 3.975754 2.534784 16 H 2.145554 3.200351 4.600469 4.889322 3.531705 17 C 2.399801 1.341228 2.502461 2.705775 2.903319 18 H 3.217600 2.163791 2.888725 2.618830 3.640008 19 H 1.095642 3.835500 5.001577 5.348309 2.158101 20 H 2.751332 1.104047 2.129790 3.239880 2.853371 21 O 4.814806 2.405211 1.204502 2.277695 4.186316 22 O 2.436543 3.298802 3.669965 4.112096 1.207028 6 7 8 9 10 6 O 0.000000 7 C 4.237571 0.000000 8 H 3.885542 1.095819 0.000000 9 H 5.162910 1.095877 1.802215 0.000000 10 H 4.596875 1.093868 1.815976 1.814997 0.000000 11 C 1.442156 4.235003 4.148785 5.248530 4.268365 12 H 1.991266 4.576044 4.348123 5.653551 4.455927 13 H 2.061862 3.355826 3.491747 4.348321 3.319232 14 H 2.114168 5.132158 5.154519 6.097536 5.140847 15 C 3.227851 5.388325 5.641876 6.005278 5.751667 16 H 4.207600 6.323749 6.658285 6.904575 6.613195 17 C 3.307285 4.154092 4.600115 4.689608 4.505180 18 H 3.668322 3.977890 4.577817 4.571494 4.068610 19 H 3.129877 6.591753 6.506565 7.288586 7.062062 20 H 3.832210 4.467902 4.688595 4.695996 5.238260 21 O 4.540996 2.704745 2.954649 2.469210 3.717164 22 O 2.170414 4.935423 4.503583 5.540378 5.677043 11 12 13 14 15 11 C 0.000000 12 H 1.098953 0.000000 13 H 1.098944 1.804922 0.000000 14 H 1.090953 1.801390 1.823659 0.000000 15 C 3.139776 4.215110 3.163110 2.694672 0.000000 16 H 3.952745 4.977442 3.999910 3.280289 1.088769 17 C 3.080835 4.150414 2.596963 3.033171 1.473271 18 H 3.022728 3.979102 2.306404 2.981395 2.230287 19 H 3.616282 4.457112 4.195508 3.131299 2.134329 20 H 4.364891 5.386543 4.046652 4.531836 2.566950 21 O 5.061876 5.805841 4.400212 5.702085 4.699992 22 O 3.503143 4.159246 3.849364 3.892427 3.500014 16 17 18 19 20 16 H 0.000000 17 C 2.221531 0.000000 18 H 2.740800 1.087834 0.000000 19 H 2.523792 3.422879 4.213440 0.000000 20 H 3.339336 2.136737 3.132719 3.585435 0.000000 21 O 5.600203 3.622606 4.076822 5.778702 2.624703 22 O 4.475300 3.753349 4.580141 2.853982 2.992888 21 22 21 O 0.000000 22 O 4.024194 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): 1.3028106 0.7150668 0.6687733 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 430.7278029437 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000110 0.000278 0.000125 Rot= 1.000000 0.000015 0.000018 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) = -0.194309606066 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.47D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=4.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=9.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=7.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.28D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.34D-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 -0.005745997 0.002977083 -0.002707217 2 6 0.000997995 0.000741138 0.003057271 3 6 0.002741420 -0.000139705 -0.000402469 4 8 0.004222405 -0.001164575 -0.001761920 5 6 -0.003720004 0.000467558 -0.001441583 6 8 0.000614780 0.000320398 0.000394245 7 6 0.001284027 0.001167809 0.000143663 8 1 -0.000067821 0.000009642 0.000013684 9 1 0.000177619 0.000234406 0.000050956 10 1 0.000079570 0.000157650 0.000043561 11 6 -0.000489831 0.001379965 0.000302887 12 1 -0.000019471 0.000120284 0.000078679 13 1 -0.000065447 0.000102025 -0.000026458 14 1 -0.000066256 0.000157376 0.000027673 15 6 -0.001628963 -0.001382672 0.002438038 16 1 0.000085622 -0.000335246 0.000240647 17 6 -0.001188030 -0.000116686 0.004603454 18 1 -0.000193017 0.000082347 0.000374403 19 1 -0.000592947 0.000587708 -0.000595993 20 1 0.000222470 0.000134011 0.000359635 21 8 0.006104414 -0.000590692 -0.002470281 22 8 -0.002752538 -0.004909823 -0.002722876 ------------------------------------------------------------------- Cartesian Forces: Max 0.006104414 RMS 0.001866246 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 = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.001772906 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 5.95056 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294203 -0.657641 0.035677 2 6 0 0.417645 -1.432802 -0.170158 3 6 0 1.677550 -0.756512 0.157123 4 8 0 1.806314 0.341116 -0.676797 5 6 0 -1.567076 0.360038 0.858665 6 8 0 -1.267137 1.578301 0.270032 7 6 0 2.906060 1.243460 -0.394412 8 1 0 2.599191 1.908300 0.420838 9 1 0 3.804701 0.681088 -0.116737 10 1 0 3.035678 1.782457 -1.337390 11 6 0 -1.231584 1.745943 -1.162080 12 1 0 -1.295081 2.837400 -1.272967 13 1 0 -0.257670 1.380543 -1.516563 14 1 0 -2.071494 1.258487 -1.659179 15 6 0 -1.787798 -1.345417 -0.999220 16 1 0 -2.376246 -2.017789 -1.621470 17 6 0 -0.342754 -1.204777 -1.250871 18 1 0 0.010311 -0.804017 -2.198938 19 1 0 -3.337586 -0.767291 0.350641 20 1 0 0.034217 -2.000498 0.695591 21 8 0 2.413342 -0.963521 1.088149 22 8 0 -1.294569 0.312037 2.033485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827960 0.000000 3 C 3.974839 1.466916 0.000000 4 O 4.280113 2.309084 1.384481 0.000000 5 C 1.497228 2.865636 3.502349 3.706448 0.000000 6 O 2.471684 3.478361 3.759692 3.445753 1.385864 7 C 5.553548 3.661267 2.411082 1.450313 4.728592 8 H 5.538745 4.033780 2.831994 2.071116 4.466161 9 H 6.245963 3.992935 2.581949 2.103045 5.469047 10 H 6.020550 4.307484 3.244139 2.006286 5.294458 11 C 2.888079 3.715950 4.057788 3.381991 2.473196 12 H 3.863432 4.731199 4.878309 4.025606 3.279506 13 H 3.272783 3.191201 3.333662 2.458789 2.897875 14 H 2.567817 3.956770 4.627581 4.104149 2.720512 15 C 1.341825 2.357744 3.700349 3.983214 2.531606 16 H 2.145430 3.202240 4.602986 4.893940 3.529856 17 C 2.400566 1.340948 2.503001 2.708844 2.897887 18 H 3.213365 2.162692 2.886687 2.617989 3.632094 19 H 1.095387 3.849142 5.018880 5.361333 2.159551 20 H 2.767723 1.104001 2.130257 3.241440 2.857072 21 O 4.833450 2.405487 1.204596 2.277189 4.200976 22 O 2.435318 3.291228 3.673694 4.118488 1.206966 6 7 8 9 10 6 O 0.000000 7 C 4.239006 0.000000 8 H 3.883314 1.095816 0.000000 9 H 5.165087 1.095866 1.802302 0.000000 10 H 4.597793 1.093858 1.815963 1.815049 0.000000 11 C 1.442329 4.238148 4.148111 5.252697 4.271018 12 H 1.991722 4.578438 4.347132 5.656353 4.457862 13 H 2.061566 3.359643 3.491948 4.353344 3.322616 14 H 2.114504 5.135748 5.154030 6.102637 5.144055 15 C 3.229585 5.394477 5.643484 6.013447 5.758809 16 H 4.211860 6.328047 6.658841 6.910301 6.619025 17 C 3.303506 4.157183 4.597923 4.695117 4.510527 18 H 3.661028 3.979175 4.574077 4.575859 4.072463 19 H 3.129706 6.601616 6.512222 7.302637 7.068887 20 H 3.831766 4.467533 4.683299 4.697588 5.239516 21 O 4.547098 2.703982 2.954183 2.468272 3.716306 22 O 2.171162 4.940396 4.506668 5.546369 5.681195 11 12 13 14 15 11 C 0.000000 12 H 1.098911 0.000000 13 H 1.098947 1.804992 0.000000 14 H 1.090949 1.801373 1.823512 0.000000 15 C 3.145220 4.220624 3.168563 2.701175 0.000000 16 H 3.960678 4.986305 4.005999 3.290635 1.088829 17 C 3.082961 4.152904 2.600328 3.036927 1.473520 18 H 3.019880 3.977611 2.304289 2.979794 2.228370 19 H 3.611082 4.449913 4.193509 3.121881 2.134993 20 H 4.369098 5.389575 4.050958 4.538716 2.573180 21 O 5.068551 5.811564 4.406071 5.709543 4.706648 22 O 3.503097 4.160539 3.849636 3.890391 3.491093 16 17 18 19 20 16 H 0.000000 17 C 2.221132 0.000000 18 H 2.739045 1.088161 0.000000 19 H 2.525300 3.424216 4.208338 0.000000 20 H 3.343562 2.136351 3.132162 3.606777 0.000000 21 O 5.603006 3.622883 4.074916 5.801344 2.624816 22 O 4.467304 3.740811 4.567459 2.858466 2.983865 21 22 21 O 0.000000 22 O 4.033524 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): 1.3050625 0.7133098 0.6663818 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 430.5780368944 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000104 0.000278 0.000130 Rot= 1.000000 0.000015 0.000018 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) = -0.195045050415 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.47D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.51D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=9.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=7.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.28D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.04D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=2.32D-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 -0.005288793 0.002728070 -0.002570488 2 6 0.000854724 0.000831807 0.003084706 3 6 0.002575931 -0.000116141 -0.000353015 4 8 0.003983739 -0.001138296 -0.001721281 5 6 -0.003513807 0.000440122 -0.001379816 6 8 0.000510860 0.000298512 0.000395719 7 6 0.001232077 0.001029793 0.000098862 8 1 -0.000061178 0.000002910 0.000009140 9 1 0.000166973 0.000212731 0.000046328 10 1 0.000079651 0.000142488 0.000038572 11 6 -0.000499812 0.001401309 0.000317726 12 1 -0.000015168 0.000122813 0.000084327 13 1 -0.000068189 0.000100765 -0.000026238 14 1 -0.000069181 0.000164480 0.000027340 15 6 -0.001489744 -0.001245800 0.002240946 16 1 0.000081783 -0.000302251 0.000218317 17 6 -0.001063856 -0.000161042 0.004402004 18 1 -0.000163864 0.000050993 0.000353554 19 1 -0.000540440 0.000533021 -0.000557615 20 1 0.000196683 0.000156443 0.000364206 21 8 0.005950566 -0.000636615 -0.002502322 22 8 -0.002858956 -0.004616111 -0.002570972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950566 RMS 0.001778544 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 = 0.000000004 at pt 72 Maximum DWI gradient std dev = 0.001762916 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 6.12558 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304019 -0.652538 0.030890 2 6 0 0.419170 -1.431114 -0.164182 3 6 0 1.682384 -0.756713 0.156473 4 8 0 1.811920 0.339484 -0.679259 5 6 0 -1.573695 0.360856 0.856020 6 8 0 -1.266468 1.578727 0.270604 7 6 0 2.908397 1.245323 -0.394272 8 1 0 2.597847 1.908357 0.421050 9 1 0 3.808484 0.685719 -0.115722 10 1 0 3.037521 1.785577 -1.336584 11 6 0 -1.232562 1.748667 -1.161450 12 1 0 -1.295384 2.840262 -1.270955 13 1 0 -0.259257 1.382836 -1.517159 14 1 0 -2.073124 1.262346 -1.658556 15 6 0 -1.790497 -1.347744 -0.995129 16 1 0 -2.374500 -2.024560 -1.616844 17 6 0 -0.344689 -1.205126 -1.242557 18 1 0 0.006853 -0.803168 -2.191051 19 1 0 -3.350030 -0.755608 0.338394 20 1 0 0.038414 -1.996683 0.704075 21 8 0 2.421874 -0.964480 1.084511 22 8 0 -1.298781 0.305549 2.029900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839012 0.000000 3 C 3.989740 1.467429 0.000000 4 O 4.292944 2.310860 1.384512 0.000000 5 C 1.497057 2.867661 3.512887 3.717516 0.000000 6 O 2.472351 3.477004 3.763380 3.451729 1.385752 7 C 5.563444 3.662309 2.411343 1.450525 4.736524 8 H 5.544249 4.030038 2.830313 2.071165 4.470540 9 H 6.259003 3.996346 2.583602 2.103264 5.478838 10 H 6.028801 4.310150 3.244820 2.006330 5.301005 11 C 2.887123 3.719377 4.063343 3.389273 2.472362 12 H 3.861580 4.733846 4.882917 4.032286 3.278556 13 H 3.274180 3.195173 3.338964 2.465854 2.898994 14 H 2.564044 3.962248 4.634087 4.111479 2.717573 15 C 1.341540 2.362213 3.706266 3.990478 2.528452 16 H 2.145330 3.204215 4.605474 4.898355 3.527967 17 C 2.401249 1.340688 2.503474 2.711842 2.892539 18 H 3.209337 2.161601 2.884516 2.617143 3.624600 19 H 1.095136 3.862093 5.035701 5.374064 2.160970 20 H 2.783324 1.103953 2.130735 3.242932 2.860065 21 O 4.851957 2.405786 1.204686 2.276675 4.215839 22 O 2.434025 3.283497 3.677699 4.125185 1.206910 6 7 8 9 10 6 O 0.000000 7 C 4.240603 0.000000 8 H 3.881266 1.095813 0.000000 9 H 5.167384 1.095858 1.802390 0.000000 10 H 4.598931 1.093847 1.815948 1.815097 0.000000 11 C 1.442501 4.241398 4.147510 5.256952 4.273832 12 H 1.992163 4.580848 4.346099 5.659159 4.459902 13 H 2.061297 3.363602 3.492259 4.358499 3.326192 14 H 2.114816 5.139479 5.153645 6.107875 5.147439 15 C 3.231241 5.400428 5.644938 6.021371 5.765765 16 H 4.215907 6.332125 6.659211 6.915798 6.624625 17 C 3.299875 4.160151 4.595638 4.700414 4.515805 18 H 3.654384 3.980413 4.570415 4.579975 4.076354 19 H 3.129687 6.611235 6.517729 7.316281 7.075591 20 H 3.830688 4.466964 4.677621 4.699018 5.240651 21 O 4.553483 2.703097 2.953700 2.467064 3.715311 22 O 2.171899 4.945718 4.510111 5.552691 5.685702 11 12 13 14 15 11 C 0.000000 12 H 1.098871 0.000000 13 H 1.098946 1.805066 0.000000 14 H 1.090947 1.801370 1.823355 0.000000 15 C 3.150668 4.226181 3.173843 2.707874 0.000000 16 H 3.968456 4.995060 4.011800 3.300957 1.088885 17 C 3.085416 4.155694 2.603892 3.041210 1.473744 18 H 3.017961 3.977057 2.302946 2.979296 2.226491 19 H 3.606188 4.443180 4.191527 3.112946 2.135662 20 H 4.373008 5.392197 4.055075 4.545534 2.579405 21 O 5.075471 5.817412 4.412147 5.717357 4.713370 22 O 3.503097 4.161781 3.850037 3.888415 3.482235 16 17 18 19 20 16 H 0.000000 17 C 2.220742 0.000000 18 H 2.737216 1.088482 0.000000 19 H 2.526828 3.425427 4.203454 0.000000 20 H 3.348073 2.136049 3.131650 3.627057 0.000000 21 O 5.605916 3.623124 4.072794 5.823675 2.625082 22 O 4.459296 3.728459 4.555257 2.862668 2.974252 21 22 21 O 0.000000 22 O 4.043514 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): 1.3073227 0.7115493 0.6639875 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 430.4288424166 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000099 0.000277 0.000134 Rot= 1.000000 0.000016 0.000018 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) = -0.195743364650 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.47D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=9.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.47D-07 Max=7.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.27D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.04D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-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 -0.004864849 0.002498795 -0.002444559 2 6 0.000731099 0.000912847 0.003091075 3 6 0.002424459 -0.000099305 -0.000306998 4 8 0.003745839 -0.001106621 -0.001666992 5 6 -0.003323526 0.000412966 -0.001313585 6 8 0.000408817 0.000274484 0.000399409 7 6 0.001184113 0.000897895 0.000048623 8 1 -0.000053640 -0.000002649 0.000004045 9 1 0.000156976 0.000191711 0.000040862 10 1 0.000079401 0.000127334 0.000032684 11 6 -0.000509339 0.001412668 0.000333877 12 1 -0.000011028 0.000124380 0.000089527 13 1 -0.000070673 0.000098833 -0.000025489 14 1 -0.000071814 0.000170425 0.000027146 15 6 -0.001351110 -0.001121607 0.002055881 16 1 0.000079173 -0.000272506 0.000197458 17 6 -0.000940838 -0.000200044 0.004197403 18 1 -0.000136809 0.000022056 0.000332466 19 1 -0.000492819 0.000483610 -0.000523334 20 1 0.000172520 0.000177650 0.000366635 21 8 0.005792568 -0.000682013 -0.002521187 22 8 -0.002948519 -0.004320910 -0.002414949 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792568 RMS 0.001694605 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.001759705 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 6.30060 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313523 -0.647615 0.026094 2 6 0 0.420540 -1.429183 -0.157899 3 6 0 1.687176 -0.756895 0.155877 4 8 0 1.817461 0.337819 -0.681758 5 6 0 -1.580291 0.361663 0.853375 6 8 0 -1.265918 1.579137 0.271215 7 6 0 2.910764 1.247022 -0.394232 8 1 0 2.596627 1.908295 0.421142 9 1 0 3.812231 0.690095 -0.114796 10 1 0 3.039451 1.788496 -1.335888 11 6 0 -1.233610 1.751547 -1.160753 12 1 0 -1.295604 2.843305 -1.268718 13 1 0 -0.260984 1.385195 -1.517764 14 1 0 -2.074902 1.266538 -1.657904 15 6 0 -1.793059 -1.349952 -0.991185 16 1 0 -2.372704 -2.030995 -1.612454 17 6 0 -0.346477 -1.205569 -1.234222 18 1 0 0.003841 -0.802952 -2.183252 19 1 0 -3.361998 -0.744441 0.326273 20 1 0 0.042265 -1.992177 0.713050 21 8 0 2.430614 -0.965560 1.080664 22 8 0 -1.303340 0.299169 2.026365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849527 0.000000 3 C 4.004295 1.467921 0.000000 4 O 4.305481 2.312598 1.384559 0.000000 5 C 1.496885 2.869343 3.523353 3.728528 0.000000 6 O 2.473052 3.475381 3.767110 3.457782 1.385635 7 C 5.573105 3.663214 2.411529 1.450736 4.744466 8 H 5.549623 4.026089 2.828551 2.071203 4.474990 9 H 6.271697 3.999595 2.585131 2.103486 5.488580 10 H 6.036884 4.312749 3.245462 2.006392 5.307611 11 C 2.886312 3.722764 4.069003 3.396630 2.471573 12 H 3.859951 4.736372 4.887523 4.038955 3.277631 13 H 3.275475 3.199130 3.344390 2.473021 2.900084 14 H 2.560619 3.967891 4.640831 4.118964 2.714767 15 C 1.341274 2.366572 3.712075 3.997520 2.525331 16 H 2.145247 3.206263 4.607922 4.902545 3.526052 17 C 2.401871 1.340445 2.503883 2.714754 2.887313 18 H 3.205545 2.160523 2.882232 2.616306 3.617583 19 H 1.094889 3.874389 5.052064 5.386483 2.162356 20 H 2.798123 1.103905 2.131220 3.244332 2.862332 21 O 4.870323 2.406113 1.204770 2.276155 4.230903 22 O 2.432684 3.275663 3.682007 4.132169 1.206861 6 7 8 9 10 6 O 0.000000 7 C 4.242381 0.000000 8 H 3.879443 1.095810 0.000000 9 H 5.169816 1.095853 1.802479 0.000000 10 H 4.600306 1.093833 1.815929 1.815141 0.000000 11 C 1.442671 4.244754 4.147007 5.261294 4.276808 12 H 1.992584 4.583271 4.345035 5.661963 4.462044 13 H 2.061056 3.367699 3.492696 4.363778 3.329955 14 H 2.115106 5.143356 5.153393 6.113248 5.150994 15 C 3.232815 5.406161 5.646253 6.029023 5.772506 16 H 4.219744 6.335968 6.659411 6.921035 6.629963 17 C 3.296408 4.162981 4.593282 4.705477 4.520981 18 H 3.648431 3.981606 4.566865 4.583833 4.080264 19 H 3.129792 6.620619 6.523129 7.329529 7.082167 20 H 3.828949 4.466181 4.671580 4.700272 5.241637 21 O 4.560159 2.702107 2.953230 2.465600 3.714192 22 O 2.172619 4.951403 4.513952 5.559357 5.690577 11 12 13 14 15 11 C 0.000000 12 H 1.098833 0.000000 13 H 1.098942 1.805145 0.000000 14 H 1.090947 1.801379 1.823189 0.000000 15 C 3.156110 4.231771 3.178926 2.714768 0.000000 16 H 3.976078 5.003708 4.017297 3.311264 1.088937 17 C 3.088194 4.158775 2.607636 3.046025 1.473944 18 H 3.016995 3.977452 2.302389 2.979925 2.224653 19 H 3.601560 4.436879 4.189524 3.104450 2.136331 20 H 4.376581 5.394365 4.058957 4.552256 2.585591 21 O 5.082633 5.823379 4.418435 5.725529 4.720141 22 O 3.503139 4.162963 3.850559 3.886508 3.473475 16 17 18 19 20 16 H 0.000000 17 C 2.220356 0.000000 18 H 2.735300 1.088797 0.000000 19 H 2.528357 3.426536 4.198811 0.000000 20 H 3.352842 2.135823 3.131181 3.646292 0.000000 21 O 5.608912 3.623333 4.070480 5.845713 2.625509 22 O 4.451315 3.716349 4.543596 2.866619 2.964070 21 22 21 O 0.000000 22 O 4.054171 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): 1.3095843 0.7097833 0.6615922 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 430.2800491823 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000093 0.000276 0.000137 Rot= 1.000000 0.000017 0.000018 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) = -0.196406603386 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=1.47D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=7.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.27D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.03D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.29D-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 -0.004471040 0.002287672 -0.002328127 2 6 0.000625120 0.000984229 0.003078691 3 6 0.002285492 -0.000087941 -0.000263895 4 8 0.003510374 -0.001069719 -0.001600345 5 6 -0.003147723 0.000386872 -0.001244326 6 8 0.000308971 0.000250370 0.000405145 7 6 0.001140666 0.000772961 -0.000006496 8 1 -0.000045274 -0.000007016 -0.000001535 9 1 0.000147693 0.000171471 0.000034624 10 1 0.000078866 0.000112297 0.000025964 11 6 -0.000518385 0.001414597 0.000350829 12 1 -0.000007066 0.000125018 0.000094132 13 1 -0.000072918 0.000096228 -0.000024265 14 1 -0.000074177 0.000175207 0.000027125 15 6 -0.001214377 -0.001008775 0.001882141 16 1 0.000077508 -0.000245620 0.000177990 17 6 -0.000820136 -0.000234715 0.003991493 18 1 -0.000111779 -0.000004602 0.000311417 19 1 -0.000449467 0.000438857 -0.000492585 20 1 0.000150082 0.000197381 0.000367006 21 8 0.005630815 -0.000727404 -0.002528263 22 8 -0.003023246 -0.004027367 -0.002256721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005630815 RMS 0.001614314 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.001763485 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 6.47562 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322716 -0.642868 0.021286 2 6 0 0.421772 -1.427007 -0.151331 3 6 0 1.691933 -0.757065 0.155337 4 8 0 1.822917 0.336130 -0.684273 5 6 0 -1.586871 0.362459 0.850743 6 8 0 -1.265498 1.579532 0.271868 7 6 0 2.913168 1.248551 -0.394313 8 1 0 2.595566 1.908129 0.421087 9 1 0 3.815943 0.694199 -0.113990 10 1 0 3.041465 1.791185 -1.335335 11 6 0 -1.234732 1.754574 -1.159982 12 1 0 -1.295738 2.846517 -1.266255 13 1 0 -0.262854 1.387601 -1.518364 14 1 0 -2.076833 1.271055 -1.657218 15 6 0 -1.795466 -1.352046 -0.987392 16 1 0 -2.370838 -2.037106 -1.608304 17 6 0 -0.348103 -1.206106 -1.225891 18 1 0 0.001283 -0.803380 -2.175571 19 1 0 -3.373507 -0.733770 0.314246 20 1 0 0.045763 -1.986961 0.722493 21 8 0 2.439554 -0.966770 1.076613 22 8 0 -1.308249 0.292922 2.022898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859525 0.000000 3 C 4.018509 1.468392 0.000000 4 O 4.317699 2.314279 1.384622 0.000000 5 C 1.496713 2.870712 3.533763 3.739469 0.000000 6 O 2.473775 3.473507 3.770897 3.463895 1.385512 7 C 5.582532 3.663973 2.411643 1.450943 4.752439 8 H 5.554901 4.021961 2.826736 2.071229 4.479563 9 H 6.284042 4.002662 2.586527 2.103708 5.498288 10 H 6.044789 4.315254 3.246062 2.006471 5.314292 11 C 2.885625 3.726102 4.074771 3.404042 2.470830 12 H 3.858530 4.738766 4.892127 4.045585 3.276734 13 H 3.276639 3.203047 3.349935 2.480271 2.901140 14 H 2.557526 3.973696 4.647820 4.126592 2.712099 15 C 1.341028 2.370815 3.717766 4.004312 2.522257 16 H 2.145176 3.208374 4.610320 4.906493 3.524122 17 C 2.402453 1.340218 2.504232 2.717567 2.882248 18 H 3.202017 2.159461 2.879857 2.615493 3.611093 19 H 1.094647 3.886062 5.067986 5.398570 2.163704 20 H 2.812111 1.103856 2.131709 3.245615 2.863865 21 O 4.888541 2.406472 1.204850 2.275634 4.246171 22 O 2.431316 3.267781 3.686644 4.139425 1.206819 6 7 8 9 10 6 O 0.000000 7 C 4.244361 0.000000 8 H 3.877894 1.095806 0.000000 9 H 5.172403 1.095852 1.802569 0.000000 10 H 4.601938 1.093816 1.815907 1.815180 0.000000 11 C 1.442838 4.248220 4.146630 5.265721 4.279947 12 H 1.992985 4.585702 4.343954 5.664757 4.464283 13 H 2.060841 3.371934 3.493277 4.369172 3.333902 14 H 2.115371 5.147382 5.153303 6.118752 5.154718 15 C 3.234308 5.411661 5.647452 6.036379 5.779002 16 H 4.223375 6.339561 6.659465 6.925985 6.635010 17 C 3.293125 4.165663 4.590881 4.710283 4.526026 18 H 3.643207 3.982759 4.563465 4.587428 4.084173 19 H 3.129994 6.629776 6.528467 7.342389 7.088609 20 H 3.826532 4.465176 4.665197 4.701338 5.242449 21 O 4.567130 2.701034 2.952812 2.463900 3.712965 22 O 2.173315 4.957468 4.518237 5.566386 5.695834 11 12 13 14 15 11 C 0.000000 12 H 1.098797 0.000000 13 H 1.098933 1.805227 0.000000 14 H 1.090949 1.801400 1.823015 0.000000 15 C 3.161534 4.237384 3.183787 2.721854 0.000000 16 H 3.983537 5.012247 4.022476 3.321561 1.088987 17 C 3.091291 4.162138 2.611537 3.051373 1.474123 18 H 3.016998 3.978802 2.302626 2.981700 2.222861 19 H 3.597161 4.430978 4.187462 3.096346 2.136993 20 H 4.379779 5.396041 4.062556 4.558850 2.591708 21 O 5.090034 5.829459 4.424927 5.734060 4.726939 22 O 3.503221 4.164076 3.851196 3.884678 3.464844 16 17 18 19 20 16 H 0.000000 17 C 2.219968 0.000000 18 H 2.733282 1.089106 0.000000 19 H 2.529867 3.427563 4.194429 0.000000 20 H 3.357840 2.135665 3.130753 3.664500 0.000000 21 O 5.611976 3.623512 4.067992 5.867467 2.626104 22 O 4.443394 3.704536 4.532536 2.870345 2.953348 21 22 21 O 0.000000 22 O 4.065501 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): 1.3118405 0.7080098 0.6591976 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 430.1314548561 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000086 0.000275 0.000138 Rot= 1.000000 0.000019 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) = -0.197036697370 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=1.47D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.26D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.03D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.27D-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 -0.004104613 0.002093181 -0.002219967 2 6 0.000534902 0.001046071 0.003049791 3 6 0.002157660 -0.000080930 -0.000223354 4 8 0.003278777 -0.001027835 -0.001522771 5 6 -0.002984968 0.000362405 -0.001173319 6 8 0.000211563 0.000227766 0.000412689 7 6 0.001102095 0.000655571 -0.000065826 8 1 -0.000036158 -0.000010211 -0.000007526 9 1 0.000139163 0.000152103 0.000027696 10 1 0.000078099 0.000097475 0.000018498 11 6 -0.000526894 0.001407782 0.000368085 12 1 -0.000003283 0.000124775 0.000098040 13 1 -0.000074940 0.000092967 -0.000022626 14 1 -0.000076281 0.000178857 0.000027291 15 6 -0.001080631 -0.000906188 0.001719101 16 1 0.000076552 -0.000221266 0.000159834 17 6 -0.000702700 -0.000265819 0.003785959 18 1 -0.000088689 -0.000029091 0.000290664 19 1 -0.000409854 0.000398224 -0.000464850 20 1 0.000129427 0.000215458 0.000365422 21 8 0.005465749 -0.000773128 -0.002524882 22 8 -0.003084979 -0.003738166 -0.002097950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465749 RMS 0.001537605 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 = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.001774513 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 6.65063 # 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 -2.331592 -0.638296 0.016460 2 6 0 0.422879 -1.424588 -0.144503 3 6 0 1.696661 -0.757232 0.154854 4 8 0 1.828272 0.334428 -0.686780 5 6 0 -1.593442 0.363244 0.848138 6 8 0 -1.265219 1.579911 0.272570 7 6 0 2.915616 1.249903 -0.394536 8 1 0 2.594706 1.907879 0.420858 9 1 0 3.819627 0.698010 -0.113337 10 1 0 3.043560 1.793619 -1.334961 11 6 0 -1.235931 1.757734 -1.159132 12 1 0 -1.295779 2.849885 -1.263569 13 1 0 -0.264871 1.390036 -1.518948 14 1 0 -2.078922 1.275890 -1.656492 15 6 0 -1.797704 -1.354028 -0.983756 16 1 0 -2.368886 -2.042906 -1.604399 17 6 0 -0.349554 -1.206737 -1.217586 18 1 0 -0.000816 -0.804460 -2.168038 19 1 0 -3.384571 -0.723579 0.302287 20 1 0 0.048908 -1.981023 0.732378 21 8 0 2.448681 -0.968122 1.072367 22 8 0 -1.313509 0.286832 2.019515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869020 0.000000 3 C 4.032383 1.468842 0.000000 4 O 4.329573 2.315886 1.384698 0.000000 5 C 1.496541 2.871798 3.544133 3.750324 0.000000 6 O 2.474507 3.471403 3.774761 3.470053 1.385383 7 C 5.591726 3.664581 2.411695 1.451144 4.760462 8 H 5.560122 4.017686 2.824899 2.071239 4.484311 9 H 6.296035 4.005533 2.587787 2.103931 5.507978 10 H 6.052505 4.317640 3.246618 2.006565 5.321060 11 C 2.885039 3.729383 4.080650 3.411489 2.470131 12 H 3.857303 4.741014 4.896724 4.052148 3.275865 13 H 3.277643 3.206900 3.355589 2.487581 2.902154 14 H 2.554744 3.979661 4.655060 4.134351 2.709573 15 C 1.340798 2.374934 3.723329 4.010832 2.519241 16 H 2.145111 3.210540 4.612656 4.910181 3.522188 17 C 2.403012 1.340007 2.504524 2.720270 2.877379 18 H 3.198775 2.158419 2.877409 2.614719 3.605178 19 H 1.094411 3.897142 5.083481 5.410302 2.165013 20 H 2.825285 1.103809 2.132202 3.246761 2.864664 21 O 4.906601 2.406866 1.204923 2.275114 4.261639 22 O 2.429936 3.259904 3.691633 4.146937 1.206784 6 7 8 9 10 6 O 0.000000 7 C 4.246565 0.000000 8 H 3.876670 1.095803 0.000000 9 H 5.175165 1.095854 1.802659 0.000000 10 H 4.603847 1.093799 1.815882 1.815215 0.000000 11 C 1.443000 4.251804 4.146407 5.270234 4.283252 12 H 1.993362 4.588137 4.342872 5.667537 4.466616 13 H 2.060652 3.376305 3.494022 4.374673 3.338031 14 H 2.115614 5.151564 5.153406 6.124390 5.158609 15 C 3.235721 5.416919 5.648560 6.043418 5.785228 16 H 4.226807 6.342895 6.659400 6.930626 6.639736 17 C 3.290048 4.168192 4.588463 4.714817 4.530910 18 H 3.638751 3.983879 4.560252 4.590751 4.088063 19 H 3.130272 6.638716 6.533788 7.354871 7.094910 20 H 3.823428 4.463948 4.658506 4.702209 5.243067 21 O 4.574407 2.699902 2.952486 2.461989 3.711648 22 O 2.173983 4.963935 4.523012 5.573797 5.701489 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.098920 1.805311 0.000000 14 H 1.090951 1.801433 1.822835 0.000000 15 C 3.166924 4.243006 3.188400 2.729125 0.000000 16 H 3.990829 5.020670 4.027316 3.331846 1.089037 17 C 3.094700 4.165770 2.615573 3.057252 1.474283 18 H 3.017986 3.981109 2.303662 2.984637 2.221116 19 H 3.592954 4.425449 4.185307 3.088594 2.137643 20 H 4.382570 5.397189 4.065829 4.565287 2.597732 21 O 5.097670 5.835645 4.431613 5.742948 4.733745 22 O 3.503337 4.165117 3.851938 3.882927 3.456371 16 17 18 19 20 16 H 0.000000 17 C 2.219573 0.000000 18 H 2.731152 1.089406 0.000000 19 H 2.531342 3.428525 4.190328 0.000000 20 H 3.363047 2.135567 3.130365 3.681701 0.000000 21 O 5.615086 3.623664 4.065347 5.888943 2.626874 22 O 4.435567 3.693072 4.522133 2.873865 2.942120 21 22 21 O 0.000000 22 O 4.077508 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): 1.3140837 0.7062267 0.6568050 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 429.9828351948 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000079 0.000273 0.000137 Rot= 1.000000 0.000020 0.000017 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) = -0.197635481068 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=1.47D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=8.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=7.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.26D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.02D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-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 -0.003763190 0.001913903 -0.002118961 2 6 0.000458678 0.001098619 0.003006497 3 6 0.002039761 -0.000077299 -0.000185129 4 8 0.003052285 -0.000981289 -0.001435802 5 6 -0.002833925 0.000339907 -0.001101645 6 8 0.000116787 0.000207848 0.000421743 7 6 0.001068599 0.000546060 -0.000128597 8 1 -0.000026379 -0.000012283 -0.000013842 9 1 0.000131401 0.000133664 0.000020177 10 1 0.000077159 0.000082956 0.000010390 11 6 -0.000534771 0.001393011 0.000385180 12 1 0.000000331 0.000123717 0.000101188 13 1 -0.000076752 0.000089083 -0.000020638 14 1 -0.000078138 0.000181430 0.000027641 15 6 -0.000950765 -0.000812912 0.001566206 16 1 0.000076114 -0.000199166 0.000142921 17 6 -0.000589293 -0.000293893 0.003582340 18 1 -0.000067455 -0.000051500 0.000270432 19 1 -0.000373538 0.000361238 -0.000439669 20 1 0.000110577 0.000231763 0.000362004 21 8 0.005297857 -0.000819323 -0.002512331 22 8 -0.003135343 -0.003455536 -0.001940107 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297857 RMS 0.001464452 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.001793207 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 6.82565 # 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 -2.340148 -0.633896 0.011614 2 6 0 0.423877 -1.421929 -0.137439 3 6 0 1.701362 -0.757399 0.154431 4 8 0 1.833507 0.332725 -0.689255 5 6 0 -1.600007 0.364018 0.845569 6 8 0 -1.265091 1.580277 0.273326 7 6 0 2.918117 1.251076 -0.394923 8 1 0 2.594087 1.907566 0.420430 9 1 0 3.823289 0.701515 -0.112871 10 1 0 3.045735 1.795773 -1.334802 11 6 0 -1.237209 1.761014 -1.158198 12 1 0 -1.295723 2.853392 -1.260668 13 1 0 -0.267039 1.392478 -1.519503 14 1 0 -2.081172 1.281031 -1.655719 15 6 0 -1.799756 -1.355902 -0.980279 16 1 0 -2.366832 -2.048403 -1.600743 17 6 0 -0.350816 -1.207465 -1.209329 18 1 0 -0.002449 -0.806200 -2.160680 19 1 0 -3.395199 -0.713853 0.290376 20 1 0 0.051702 -1.974355 0.742676 21 8 0 2.457983 -0.969628 1.067934 22 8 0 -1.319123 0.280922 2.016235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.878028 0.000000 3 C 4.045918 1.469271 0.000000 4 O 4.341079 2.317406 1.384788 0.000000 5 C 1.496370 2.872633 3.554475 3.761075 0.000000 6 O 2.475237 3.469090 3.778719 3.476242 1.385249 7 C 5.600691 3.665036 2.411691 1.451336 4.768557 8 H 5.565324 4.013299 2.823076 2.071233 4.489288 9 H 6.307675 4.008194 2.588910 2.104152 5.517667 10 H 6.060021 4.319887 3.247128 2.006673 5.327932 11 C 2.884533 3.732598 4.086638 3.418950 2.469474 12 H 3.856255 4.743105 4.901310 4.058615 3.275027 13 H 3.278458 3.210662 3.361344 2.494931 2.903119 14 H 2.552257 3.985780 4.662554 4.142228 2.707190 15 C 1.340585 2.378925 3.728753 4.017058 2.516296 16 H 2.145049 3.212753 4.614925 4.913596 3.520262 17 C 2.403565 1.339810 2.504762 2.722853 2.872742 18 H 3.195839 2.157401 2.874907 2.613996 3.599880 19 H 1.094183 3.907652 5.098561 5.421658 2.166279 20 H 2.837644 1.103762 2.132696 3.247749 2.864737 21 O 4.924489 2.407299 1.204991 2.274600 4.277305 22 O 2.428558 3.252087 3.696994 4.154689 1.206756 6 7 8 9 10 6 O 0.000000 7 C 4.249019 0.000000 8 H 3.875825 1.095799 0.000000 9 H 5.178125 1.095859 1.802750 0.000000 10 H 4.606054 1.093780 1.815853 1.815243 0.000000 11 C 1.443158 4.255510 4.146369 5.274836 4.286725 12 H 1.993715 4.590575 4.341808 5.670299 4.469039 13 H 2.060488 3.380813 3.494953 4.380277 3.342339 14 H 2.115833 5.155909 5.153735 6.130161 5.162666 15 C 3.237056 5.421927 5.649607 6.050123 5.791159 16 H 4.230045 6.345963 6.659245 6.934941 6.644117 17 C 3.287198 4.170563 4.586064 4.719065 4.535608 18 H 3.635096 3.984970 4.557264 4.593799 4.091914 19 H 3.130604 6.647446 6.539137 7.366984 7.101061 20 H 3.819639 4.462496 4.651546 4.702883 5.243474 21 O 4.581997 2.698740 2.952293 2.459894 3.710261 22 O 2.174621 4.970824 4.528331 5.581612 5.707557 11 12 13 14 15 11 C 0.000000 12 H 1.098733 0.000000 13 H 1.098904 1.805396 0.000000 14 H 1.090955 1.801476 1.822650 0.000000 15 C 3.172267 4.248626 3.192737 2.736572 0.000000 16 H 3.997943 5.028968 4.031797 3.342118 1.089086 17 C 3.098415 4.169658 2.619719 3.063659 1.474424 18 H 3.019966 3.984369 2.305494 2.988747 2.219421 19 H 3.588908 4.420269 4.183023 3.081156 2.138278 20 H 4.384928 5.397785 4.068736 4.571541 2.603642 21 O 5.105538 5.841933 4.438482 5.752189 4.740540 22 O 3.503486 4.166082 3.852776 3.881261 3.448086 16 17 18 19 20 16 H 0.000000 17 C 2.219167 0.000000 18 H 2.728902 1.089698 0.000000 19 H 2.532765 3.429438 4.186522 0.000000 20 H 3.368442 2.135524 3.130015 3.697914 0.000000 21 O 5.618223 3.623788 4.062558 5.910140 2.627824 22 O 4.427864 3.682008 4.512437 2.877197 2.930425 21 22 21 O 0.000000 22 O 4.090194 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): 1.3163062 0.7044324 0.6544158 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 429.8339541987 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000071 0.000270 0.000134 Rot= 1.000000 0.000022 0.000016 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) = -0.198204716251 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.47D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=2.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=7.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.26D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.02D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-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 -0.003444767 0.001748527 -0.002024125 2 6 0.000394812 0.001142222 0.002950809 3 6 0.001930742 -0.000076207 -0.000149065 4 8 0.002831978 -0.000930479 -0.001341033 5 6 -0.002693389 0.000319559 -0.001030213 6 8 0.000024791 0.000191386 0.000431980 7 6 0.001040242 0.000444552 -0.000193959 8 1 -0.000016039 -0.000013310 -0.000020393 9 1 0.000124406 0.000116185 0.000012179 10 1 0.000076104 0.000068815 0.000001763 11 6 -0.000541899 0.001371143 0.000401704 12 1 0.000003791 0.000121921 0.000103549 13 1 -0.000078366 0.000084625 -0.000018362 14 1 -0.000079755 0.000183005 0.000028157 15 6 -0.000825511 -0.000728168 0.001422986 16 1 0.000076041 -0.000179095 0.000127188 17 6 -0.000480526 -0.000319281 0.003382018 18 1 -0.000047996 -0.000071899 0.000250920 19 1 -0.000340153 0.000327492 -0.000416647 20 1 0.000093523 0.000246230 0.000356881 21 8 0.005127695 -0.000865934 -0.002491850 22 8 -0.003175726 -0.003181291 -0.001784487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127695 RMS 0.001394856 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 = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.001820502 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 7.00067 # 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 -2.348377 -0.629668 0.006746 2 6 0 0.424780 -1.419036 -0.130167 3 6 0 1.706042 -0.757574 0.154069 4 8 0 1.838606 0.331034 -0.691673 5 6 0 -1.606571 0.364785 0.843049 6 8 0 -1.265127 1.580634 0.274141 7 6 0 2.920682 1.252065 -0.395495 8 1 0 2.593753 1.907214 0.419774 9 1 0 3.826936 0.704697 -0.112625 10 1 0 3.047987 1.797622 -1.334895 11 6 0 -1.238571 1.764401 -1.157176 12 1 0 -1.295563 2.857024 -1.257559 13 1 0 -0.269362 1.394903 -1.520016 14 1 0 -2.083586 1.286467 -1.654893 15 6 0 -1.801609 -1.357670 -0.976968 16 1 0 -2.364663 -2.053605 -1.597342 17 6 0 -0.351877 -1.208290 -1.201143 18 1 0 -0.003611 -0.808603 -2.153519 19 1 0 -3.405398 -0.704583 0.278497 20 1 0 0.054148 -1.966959 0.753351 21 8 0 2.467446 -0.971300 1.063320 22 8 0 -1.325094 0.275213 2.013073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.886564 0.000000 3 C 4.059111 1.469678 0.000000 4 O 4.352191 2.318823 1.384890 0.000000 5 C 1.496201 2.873248 3.564798 3.771704 0.000000 6 O 2.475957 3.466593 3.782787 3.482449 1.385109 7 C 5.609430 3.665339 2.411643 1.451519 4.776743 8 H 5.570549 4.008843 2.821299 2.071209 4.494549 9 H 6.318962 4.010638 2.589895 2.104371 5.527373 10 H 6.067329 4.321976 3.247593 2.006793 5.334920 11 C 2.884085 3.735740 4.092733 3.426404 2.468855 12 H 3.855373 4.745027 4.905879 4.064956 3.274222 13 H 3.279054 3.214307 3.367185 2.502298 2.904022 14 H 2.550045 3.992047 4.670303 4.150209 2.704949 15 C 1.340386 2.382781 3.734029 4.022969 2.513434 16 H 2.144985 3.215007 4.617117 4.916728 3.518355 17 C 2.404124 1.339627 2.504950 2.725306 2.868369 18 H 3.193225 2.156409 2.872365 2.613337 3.595238 19 H 1.093962 3.917616 5.113229 5.432615 2.167497 20 H 2.849193 1.103717 2.133191 3.248563 2.864099 21 O 4.942187 2.407771 1.205053 2.274097 4.293164 22 O 2.427193 3.244382 3.702746 4.162663 1.206735 6 7 8 9 10 6 O 0.000000 7 C 4.251749 0.000000 8 H 3.875412 1.095795 0.000000 9 H 5.181308 1.095866 1.802841 0.000000 10 H 4.608582 1.093761 1.815820 1.815266 0.000000 11 C 1.443310 4.259346 4.146550 5.279528 4.290369 12 H 1.994042 4.593014 4.340780 5.673040 4.471548 13 H 2.060350 3.385459 3.496094 4.385976 3.346828 14 H 2.116030 5.160423 5.154326 6.136067 5.166887 15 C 3.238320 5.426680 5.650625 6.056481 5.796772 16 H 4.233098 6.348761 6.659035 6.938913 6.648128 17 C 3.284598 4.172776 4.583719 4.723015 4.540096 18 H 3.632273 3.986037 4.554537 4.596566 4.095706 19 H 3.130973 6.655977 6.544560 7.378733 7.107056 20 H 3.815173 4.460827 4.644361 4.703360 5.243655 21 O 4.589909 2.697576 2.952278 2.457647 3.708826 22 O 2.175225 4.978157 4.534247 5.589853 5.714058 11 12 13 14 15 11 C 0.000000 12 H 1.098704 0.000000 13 H 1.098884 1.805483 0.000000 14 H 1.090960 1.801528 1.822460 0.000000 15 C 3.177548 4.254228 3.196771 2.744185 0.000000 16 H 4.004872 5.037133 4.035899 3.352372 1.089137 17 C 3.102426 4.173787 2.623948 3.070589 1.474548 18 H 3.022941 3.988572 2.308114 2.994034 2.217778 19 H 3.584993 4.415418 4.180576 3.073998 2.138891 20 H 4.386831 5.397805 4.071238 4.577590 2.609420 21 O 5.113631 5.848314 4.445521 5.761778 4.747303 22 O 3.503662 4.166972 3.853698 3.879680 3.440017 16 17 18 19 20 16 H 0.000000 17 C 2.218747 0.000000 18 H 2.726523 1.089981 0.000000 19 H 2.534120 3.430313 4.183022 0.000000 20 H 3.374005 2.135530 3.129700 3.713158 0.000000 21 O 5.621368 3.623885 4.059637 5.931052 2.628959 22 O 4.420316 3.671392 4.503494 2.880350 2.918312 21 22 21 O 0.000000 22 O 4.103557 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): 1.3185001 0.7026253 0.6520311 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 429.6845748076 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000063 0.000266 0.000130 Rot= 1.000000 0.000023 0.000015 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) = -0.198746111315 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.47D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=2.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=7.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.25D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.01D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=2.20D-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 -0.003147679 0.001595861 -0.001934613 2 6 0.000341799 0.001177313 0.002884602 3 6 0.001829683 -0.000076930 -0.000115079 4 8 0.002618815 -0.000875882 -0.001240086 5 6 -0.002562323 0.000301392 -0.000959776 6 8 -0.000064299 0.000178803 0.000443049 7 6 0.001016961 0.000350985 -0.000260996 8 1 -0.000005243 -0.000013393 -0.000027086 9 1 0.000118157 0.000099678 0.000003821 10 1 0.000074993 0.000055120 -0.000007247 11 6 -0.000548149 0.001343076 0.000417301 12 1 0.000007120 0.000119470 0.000105128 13 1 -0.000079789 0.000079651 -0.000015860 14 1 -0.000081136 0.000183674 0.000028813 15 6 -0.000705454 -0.000651308 0.001289039 16 1 0.000076215 -0.000160863 0.000112581 17 6 -0.000376894 -0.000342179 0.003186229 18 1 -0.000030236 -0.000090342 0.000232295 19 1 -0.000309400 0.000296635 -0.000395452 20 1 0.000078232 0.000258827 0.000350197 21 8 0.004955903 -0.000912716 -0.002464625 22 8 -0.003207278 -0.002916872 -0.001632235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955903 RMS 0.001328838 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 = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.001857603 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 7.17568 # 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 -2.356273 -0.625611 0.001857 2 6 0 0.425602 -1.415915 -0.122711 3 6 0 1.710702 -0.757759 0.153771 4 8 0 1.843553 0.329369 -0.694011 5 6 0 -1.613135 0.365547 0.840586 6 8 0 -1.265336 1.580988 0.275020 7 6 0 2.923323 1.252869 -0.396272 8 1 0 2.593749 1.906847 0.418867 9 1 0 3.830578 0.707544 -0.112632 10 1 0 3.050317 1.799143 -1.335275 11 6 0 -1.240016 1.767878 -1.156063 12 1 0 -1.295294 2.860762 -1.254257 13 1 0 -0.271841 1.397288 -1.520474 14 1 0 -2.086168 1.292183 -1.654006 15 6 0 -1.803250 -1.359336 -0.973825 16 1 0 -2.362368 -2.058521 -1.594197 17 6 0 -0.352729 -1.209213 -1.193048 18 1 0 -0.004302 -0.811669 -2.146574 19 1 0 -3.415169 -0.695760 0.266641 20 1 0 0.056257 -1.958843 0.764368 21 8 0 2.477054 -0.973149 1.058535 22 8 0 -1.331422 0.269723 2.010043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.894638 0.000000 3 C 4.071956 1.470065 0.000000 4 O 4.362884 2.320125 1.385003 0.000000 5 C 1.496033 2.873673 3.575111 3.782193 0.000000 6 O 2.476659 3.463941 3.786983 3.488662 1.384964 7 C 5.617947 3.665495 2.411561 1.451690 4.785040 8 H 5.575837 4.004361 2.819605 2.071166 4.500147 9 H 6.329893 4.012859 2.590745 2.104587 5.537111 10 H 6.074420 4.323891 3.248011 2.006922 5.342037 11 C 2.883678 3.738801 4.098932 3.433831 2.468270 12 H 3.854646 4.746771 4.910422 4.071140 3.273451 13 H 3.279401 3.217806 3.373100 2.509658 2.904852 14 H 2.548092 3.998455 4.678305 4.158282 2.702850 15 C 1.340203 2.386500 3.739148 4.028547 2.510667 16 H 2.144915 3.217296 4.619229 4.919566 3.516479 17 C 2.404700 1.339457 2.505091 2.727623 2.864291 18 H 3.190947 2.155446 2.869796 2.612752 3.591281 19 H 1.093751 3.927053 5.127488 5.443151 2.168666 20 H 2.859936 1.103674 2.133686 3.249186 2.862773 21 O 4.959677 2.408285 1.205108 2.273608 4.309205 22 O 2.425851 3.236843 3.708906 4.170843 1.206721 6 7 8 9 10 6 O 0.000000 7 C 4.254781 0.000000 8 H 3.875488 1.095791 0.000000 9 H 5.184739 1.095876 1.802933 0.000000 10 H 4.611454 1.093741 1.815783 1.815283 0.000000 11 C 1.443457 4.263321 4.146982 5.284315 4.294188 12 H 1.994343 4.595452 4.339809 5.675757 4.474141 13 H 2.060238 3.390244 3.497470 4.391766 3.351495 14 H 2.116203 5.165117 5.155214 6.142111 5.171275 15 C 3.239517 5.431176 5.651649 6.062481 5.802047 16 H 4.235974 6.351288 6.658804 6.942531 6.651750 17 C 3.282271 4.174831 4.581466 4.726660 4.544355 18 H 3.630307 3.987087 4.552107 4.599047 4.099420 19 H 3.131363 6.664315 6.550101 7.390126 7.112889 20 H 3.810049 4.458951 4.637002 4.703642 5.243601 21 O 4.598151 2.696438 2.952485 2.455278 3.707365 22 O 2.175796 4.985959 4.540813 5.598543 5.721007 11 12 13 14 15 11 C 0.000000 12 H 1.098677 0.000000 13 H 1.098861 1.805570 0.000000 14 H 1.090966 1.801588 1.822268 0.000000 15 C 3.182752 4.259799 3.200471 2.751952 0.000000 16 H 4.011604 5.045151 4.039599 3.362601 1.089190 17 C 3.106722 4.178142 2.628231 3.078031 1.474656 18 H 3.026906 3.993699 2.311507 3.000497 2.216189 19 H 3.581186 4.410879 4.177936 3.067091 2.139479 20 H 4.388260 5.397233 4.073299 4.583414 2.615051 21 O 5.121941 5.854782 4.452716 5.771706 4.754012 22 O 3.503862 4.167786 3.854694 3.878185 3.432190 16 17 18 19 20 16 H 0.000000 17 C 2.218309 0.000000 18 H 2.724011 1.090254 0.000000 19 H 2.535394 3.431161 4.179839 0.000000 20 H 3.379721 2.135578 3.129418 3.727453 0.000000 21 O 5.624502 3.623951 4.056590 5.951666 2.630282 22 O 4.412949 3.661269 4.495344 2.883333 2.905833 21 22 21 O 0.000000 22 O 4.117595 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): 1.3206573 0.7008042 0.6496522 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 429.5344692748 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000054 0.000262 0.000124 Rot= 1.000000 0.000025 0.000015 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) = -0.199261335642 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=2.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=7.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.25D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.01D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.18D-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 -0.002870566 0.001454832 -0.001849714 2 6 0.000298262 0.001204385 0.002809632 3 6 0.001735798 -0.000078851 -0.000083145 4 8 0.002413656 -0.000818042 -0.001134586 5 6 -0.002439857 0.000285328 -0.000890951 6 8 -0.000150376 0.000170228 0.000454602 7 6 0.000998594 0.000265147 -0.000328751 8 1 0.000005897 -0.000012655 -0.000033827 9 1 0.000112623 0.000084132 -0.000004767 10 1 0.000073881 0.000041928 -0.000016495 11 6 -0.000553387 0.001309722 0.000431677 12 1 0.000010341 0.000116453 0.000105955 13 1 -0.000081027 0.000074230 -0.000013190 14 1 -0.000082282 0.000183540 0.000029573 15 6 -0.000591069 -0.000581780 0.001164033 16 1 0.000076543 -0.000144317 0.000099051 17 6 -0.000278793 -0.000362665 0.002996063 18 1 -0.000014102 -0.000106878 0.000214693 19 1 -0.000281038 0.000268370 -0.000375806 20 1 0.000064649 0.000269557 0.000342104 21 8 0.004783190 -0.000959265 -0.002431788 22 8 -0.003230937 -0.002663400 -0.001484366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783190 RMS 0.001266434 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.001906185 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 7.35070 # 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 -2.363828 -0.621726 -0.003050 2 6 0 0.426358 -1.412573 -0.115101 3 6 0 1.715342 -0.757958 0.153539 4 8 0 1.848333 0.327744 -0.696245 5 6 0 -1.619700 0.366305 0.838189 6 8 0 -1.265731 1.581346 0.275968 7 6 0 2.926051 1.253488 -0.397274 8 1 0 2.594116 1.906488 0.417684 9 1 0 3.834225 0.710042 -0.112924 10 1 0 3.052727 1.800314 -1.335976 11 6 0 -1.241546 1.771431 -1.154856 12 1 0 -1.294907 2.864588 -1.250775 13 1 0 -0.274478 1.399606 -1.520868 14 1 0 -2.088919 1.298165 -1.653052 15 6 0 -1.804669 -1.360903 -0.970855 16 1 0 -2.359939 -2.063157 -1.591312 17 6 0 -0.353361 -1.210236 -1.185064 18 1 0 -0.004520 -0.815391 -2.139860 19 1 0 -3.424513 -0.687382 0.254803 20 1 0 0.058040 -1.950021 0.775684 21 8 0 2.486788 -0.975187 1.053587 22 8 0 -1.338108 0.264471 2.007160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.902263 0.000000 3 C 4.084448 1.470431 0.000000 4 O 4.373135 2.321302 1.385124 0.000000 5 C 1.495866 2.873939 3.585418 3.792523 0.000000 6 O 2.477337 3.461163 3.791323 3.494869 1.384814 7 C 5.626248 3.665511 2.411457 1.451848 4.793466 8 H 5.581227 3.999900 2.818030 2.071102 4.506133 9 H 6.340469 4.014855 2.591465 2.104800 5.546898 10 H 6.081286 4.325620 3.248386 2.007058 5.349295 11 C 2.883292 3.741774 4.105228 3.441207 2.467713 12 H 3.854062 4.748327 4.914930 4.077136 3.272717 13 H 3.279472 3.221133 3.379069 2.516986 2.905595 14 H 2.546382 4.004998 4.686557 4.166431 2.700891 15 C 1.340032 2.390077 3.744100 4.033778 2.508007 16 H 2.144835 3.219614 4.621252 4.922104 3.514644 17 C 2.405302 1.339300 2.505185 2.729796 2.860534 18 H 3.189012 2.154514 2.867212 2.612249 3.588034 19 H 1.093550 3.935979 5.141337 5.453244 2.169780 20 H 2.869885 1.103633 2.134181 3.249605 2.860784 21 O 4.976936 2.408840 1.205156 2.273139 4.325418 22 O 2.424540 3.229521 3.715486 4.179212 1.206713 6 7 8 9 10 6 O 0.000000 7 C 4.258143 0.000000 8 H 3.876108 1.095786 0.000000 9 H 5.188445 1.095888 1.803026 0.000000 10 H 4.614692 1.093721 1.815742 1.815293 0.000000 11 C 1.443597 4.267442 4.147701 5.289199 4.298187 12 H 1.994619 4.597890 4.338917 5.678448 4.476813 13 H 2.060152 3.395173 3.499106 4.397641 3.356344 14 H 2.116353 5.170000 5.156435 6.148294 5.175829 15 C 3.240655 5.435416 5.652716 6.068113 5.806970 16 H 4.238683 6.353547 6.658590 6.945786 6.654965 17 C 3.280238 4.176733 4.579345 4.729993 4.548365 18 H 3.629218 3.988121 4.550007 4.601237 4.103035 19 H 3.131759 6.672469 6.555805 7.401169 7.118556 20 H 3.804292 4.456881 4.629526 4.703736 5.243307 21 O 4.606728 2.695355 2.952955 2.452821 3.705901 22 O 2.176333 4.994248 4.548081 5.607703 5.728421 11 12 13 14 15 11 C 0.000000 12 H 1.098653 0.000000 13 H 1.098835 1.805657 0.000000 14 H 1.090973 1.801656 1.822075 0.000000 15 C 3.187864 4.265323 3.203811 2.759860 0.000000 16 H 4.018130 5.053012 4.042875 3.372796 1.089245 17 C 3.111290 4.182704 2.632539 3.085976 1.474748 18 H 3.031850 3.999727 2.315651 3.008125 2.214654 19 H 3.577463 4.406640 4.175074 3.060412 2.140038 20 H 4.389204 5.396059 4.074889 4.588998 2.620524 21 O 5.130458 5.861327 4.460050 5.781964 4.760645 22 O 3.504083 4.168526 3.855751 3.876776 3.424630 16 17 18 19 20 16 H 0.000000 17 C 2.217852 0.000000 18 H 2.721365 1.090517 0.000000 19 H 2.536576 3.431992 4.176979 0.000000 20 H 3.385572 2.135666 3.129169 3.740822 0.000000 21 O 5.627605 3.623983 4.053424 5.971964 2.631795 22 O 4.405791 3.651682 4.488021 2.886150 2.893050 21 22 21 O 0.000000 22 O 4.132297 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): 1.3227700 0.6989680 0.6472804 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 429.3834290859 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000044 0.000257 0.000116 Rot= 1.000000 0.000028 0.000013 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) = -0.199752028936 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.26D-07 Max=7.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.24D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-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 -0.002612330 0.001324486 -0.001768845 2 6 0.000262953 0.001223977 0.002727534 3 6 0.001648412 -0.000081452 -0.000053277 4 8 0.002217281 -0.000757553 -0.001026126 5 6 -0.002325282 0.000271209 -0.000824239 6 8 -0.000233342 0.000165550 0.000466291 7 6 0.000984894 0.000186705 -0.000396245 8 1 0.000017264 -0.000011230 -0.000040525 9 1 0.000107758 0.000069527 -0.000013455 10 1 0.000072817 0.000029288 -0.000025828 11 6 -0.000557482 0.001271984 0.000444600 12 1 0.000013478 0.000112958 0.000106077 13 1 -0.000082085 0.000068435 -0.000010405 14 1 -0.000083194 0.000182710 0.000030399 15 6 -0.000482737 -0.000519103 0.001047688 16 1 0.000076958 -0.000129322 0.000086559 17 6 -0.000186543 -0.000380737 0.002812482 18 1 0.000000471 -0.000121544 0.000198220 19 1 -0.000254871 0.000242443 -0.000357484 20 1 0.000052703 0.000278441 0.000332764 21 8 0.004610328 -0.001005043 -0.002394404 22 8 -0.003247449 -0.002421728 -0.001341779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610328 RMS 0.001207678 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.001968042 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 7.52571 # 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 -2.371034 -0.618015 -0.007973 2 6 0 0.427059 -1.409021 -0.107363 3 6 0 1.719964 -0.758173 0.153374 4 8 0 1.852932 0.326173 -0.698351 5 6 0 -1.626267 0.367063 0.835867 6 8 0 -1.266321 1.581715 0.276987 7 6 0 2.928879 1.253920 -0.398519 8 1 0 2.594898 1.906162 0.416204 9 1 0 3.837888 0.712178 -0.113530 10 1 0 3.055217 1.801116 -1.337029 11 6 0 -1.243161 1.775044 -1.153554 12 1 0 -1.294394 2.868483 -1.247131 13 1 0 -0.277274 1.401831 -1.521184 14 1 0 -2.091838 1.304396 -1.652028 15 6 0 -1.805856 -1.362374 -0.968060 16 1 0 -2.357370 -2.067521 -1.588690 17 6 0 -0.353769 -1.211358 -1.177210 18 1 0 -0.004268 -0.819759 -2.133389 19 1 0 -3.433428 -0.679445 0.242985 20 1 0 0.059511 -1.940515 0.787255 21 8 0 2.496628 -0.977423 1.048485 22 8 0 -1.345151 0.259471 2.004436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.909449 0.000000 3 C 4.096577 1.470778 0.000000 4 O 4.382922 2.322343 1.385252 0.000000 5 C 1.495702 2.874075 3.595721 3.802673 0.000000 6 O 2.477984 3.458288 3.795820 3.501058 1.384661 7 C 5.634337 3.665396 2.411344 1.451990 4.802039 8 H 5.586760 3.995508 2.816606 2.071017 4.512557 9 H 6.350690 4.016625 2.592060 2.105009 5.556747 10 H 6.087922 4.327155 3.248717 2.007201 5.356704 11 C 2.882913 3.744651 4.111612 3.448511 2.467180 12 H 3.853613 4.749685 4.919390 4.082911 3.272021 13 H 3.279240 3.224261 3.385073 2.524257 2.906237 14 H 2.544903 4.011666 4.695051 4.174642 2.699069 15 C 1.339874 2.393509 3.748877 4.038647 2.505466 16 H 2.144742 3.221955 4.623183 4.924339 3.512861 17 C 2.405937 1.339154 2.505234 2.731820 2.857122 18 H 3.187425 2.153613 2.864621 2.611836 3.585514 19 H 1.093359 3.944412 5.154772 5.462874 2.170835 20 H 2.879053 1.103594 2.134675 3.249809 2.858169 21 O 4.993938 2.409435 1.205197 2.272695 4.341787 22 O 2.423264 3.222467 3.722494 4.187749 1.206712 6 7 8 9 10 6 O 0.000000 7 C 4.261861 0.000000 8 H 3.877326 1.095781 0.000000 9 H 5.192450 1.095901 1.803119 0.000000 10 H 4.618319 1.093703 1.815697 1.815298 0.000000 11 C 1.443732 4.271717 4.148738 5.294184 4.302371 12 H 1.994867 4.600325 4.338126 5.681110 4.479561 13 H 2.060095 3.400246 3.501028 4.403597 3.361375 14 H 2.116479 5.175078 5.158023 6.154620 5.180553 15 C 3.241743 5.439402 5.653862 6.073371 5.811526 16 H 4.241233 6.355541 6.658432 6.948671 6.657761 17 C 3.278520 4.178485 4.577394 4.733010 4.552112 18 H 3.629017 3.989144 4.548267 4.603131 4.106534 19 H 3.132149 6.680448 6.561714 7.411866 7.124054 20 H 3.797935 4.454632 4.621990 4.703650 5.242770 21 O 4.615645 2.694356 2.953727 2.450308 3.704454 22 O 2.176837 5.003045 4.556101 5.617350 5.736314 11 12 13 14 15 11 C 0.000000 12 H 1.098631 0.000000 13 H 1.098806 1.805742 0.000000 14 H 1.090981 1.801729 1.821882 0.000000 15 C 3.192870 4.270787 3.206764 2.767898 0.000000 16 H 4.024439 5.060703 4.045708 3.382949 1.089303 17 C 3.116115 4.187453 2.636840 3.094407 1.474825 18 H 3.037751 4.006620 2.320515 3.016901 2.213175 19 H 3.573809 4.402693 4.171967 3.053942 2.140563 20 H 4.389655 5.394279 4.075977 4.594329 2.625828 21 O 5.139170 5.867938 4.467503 5.792537 4.767180 22 O 3.504321 4.169197 3.856856 3.875453 3.417362 16 17 18 19 20 16 H 0.000000 17 C 2.217374 0.000000 18 H 2.718584 1.090770 0.000000 19 H 2.537654 3.432810 4.174444 0.000000 20 H 3.391542 2.135788 3.128949 3.753286 0.000000 21 O 5.630657 3.623976 4.050143 5.991927 2.633500 22 O 4.398867 3.642670 4.481551 2.888802 2.880026 21 22 21 O 0.000000 22 O 4.147652 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): 1.3248306 0.6971164 0.6449171 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 429.2312737928 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000033 0.000251 0.000107 Rot= 1.000000 0.000030 0.000012 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) = -0.200219804932 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.47D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.73D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=7.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.24D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.00D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-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 -0.002372081 0.001203972 -0.001691535 2 6 0.000234750 0.001236658 0.002639832 3 6 0.001566952 -0.000084306 -0.000025525 4 8 0.002030399 -0.000695049 -0.000916243 5 6 -0.002218028 0.000258822 -0.000760040 6 8 -0.000313101 0.000164475 0.000477785 7 6 0.000975539 0.000115239 -0.000462518 8 1 0.000028744 -0.000009265 -0.000047094 9 1 0.000103512 0.000055831 -0.000022113 10 1 0.000071843 0.000017241 -0.000035095 11 6 -0.000560320 0.001230741 0.000455893 12 1 0.000016551 0.000109071 0.000105559 13 1 -0.000082967 0.000062348 -0.000007553 14 1 -0.000083869 0.000181292 0.000031250 15 6 -0.000380765 -0.000462837 0.000939767 16 1 0.000077405 -0.000115766 0.000075067 17 6 -0.000100393 -0.000396342 0.002636310 18 1 0.000013547 -0.000134379 0.000182952 19 1 -0.000230742 0.000218636 -0.000340307 20 1 0.000042310 0.000285522 0.000322349 21 8 0.004438127 -0.001049419 -0.002353474 22 8 -0.003257413 -0.002192484 -0.001205267 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438127 RMS 0.001152594 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.002044978 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 7.70072 # 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 -2.377885 -0.614480 -0.012905 2 6 0 0.427719 -1.405270 -0.099529 3 6 0 1.724565 -0.758405 0.153277 4 8 0 1.857340 0.324672 -0.700308 5 6 0 -1.632832 0.367823 0.833628 6 8 0 -1.267116 1.582102 0.278081 7 6 0 2.931820 1.254167 -0.400019 8 1 0 2.596135 1.905890 0.414412 9 1 0 3.841575 0.713943 -0.114476 10 1 0 3.057792 1.801531 -1.338461 11 6 0 -1.244859 1.778700 -1.152159 12 1 0 -1.293747 2.872428 -1.243344 13 1 0 -0.280229 1.403937 -1.521413 14 1 0 -2.094924 1.310860 -1.650930 15 6 0 -1.806804 -1.363753 -0.965442 16 1 0 -2.354654 -2.071620 -1.586328 17 6 0 -0.353946 -1.212577 -1.169502 18 1 0 -0.003551 -0.824753 -2.127168 19 1 0 -3.441913 -0.671950 0.231191 20 1 0 0.060689 -1.930357 0.799031 21 8 0 2.506553 -0.979866 1.043239 22 8 0 -1.352547 0.254739 2.001882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.916207 0.000000 3 C 4.108336 1.471106 0.000000 4 O 4.392226 2.323241 1.385385 0.000000 5 C 1.495541 2.874110 3.606019 3.812626 0.000000 6 O 2.478599 3.455350 3.800487 3.507221 1.384504 7 C 5.642222 3.665163 2.411234 1.452117 4.810773 8 H 5.592471 3.991233 2.815367 2.070910 4.519463 9 H 6.360558 4.018170 2.592533 2.105212 5.566671 10 H 6.094324 4.328488 3.249007 2.007346 5.364274 11 C 2.882526 3.747427 4.118074 3.455720 2.466667 12 H 3.853292 4.750838 4.923789 4.088434 3.271366 13 H 3.278683 3.227164 3.391092 2.531447 2.906765 14 H 2.543644 4.018450 4.703777 4.182898 2.697383 15 C 1.339727 2.396794 3.753471 4.043145 2.503053 16 H 2.144635 3.224313 4.625017 4.926270 3.511139 17 C 2.406608 1.339019 2.505239 2.733690 2.854074 18 H 3.186186 2.152746 2.862030 2.611517 3.583728 19 H 1.093180 3.952365 5.167789 5.472022 2.171827 20 H 2.887458 1.103556 2.135170 3.249789 2.854968 21 O 5.010656 2.410070 1.205231 2.272280 4.358292 22 O 2.422029 3.215727 3.729935 4.196438 1.206717 6 7 8 9 10 6 O 0.000000 7 C 4.265962 0.000000 8 H 3.879192 1.095776 0.000000 9 H 5.196780 1.095915 1.803214 0.000000 10 H 4.622357 1.093686 1.815648 1.815297 0.000000 11 C 1.443860 4.276154 4.150127 5.299273 4.306743 12 H 1.995090 4.602758 4.337456 5.683742 4.482383 13 H 2.060065 3.405468 3.503262 4.409629 3.366591 14 H 2.116582 5.180362 5.160013 6.161089 5.185449 15 C 3.242788 5.443139 5.655124 6.078251 5.815708 16 H 4.243636 6.357279 6.658367 6.951184 6.660128 17 C 3.277134 4.180094 4.575652 4.735710 4.555584 18 H 3.629707 3.990157 4.546912 4.604726 4.109897 19 H 3.132521 6.688261 6.567865 7.422222 7.129382 20 H 3.791019 4.452225 4.614456 4.703394 5.241993 21 O 4.624903 2.693465 2.954833 2.447770 3.703044 22 O 2.177310 5.012363 4.564915 5.627498 5.744697 11 12 13 14 15 11 C 0.000000 12 H 1.098611 0.000000 13 H 1.098775 1.805826 0.000000 14 H 1.090989 1.801806 1.821691 0.000000 15 C 3.197758 4.276176 3.209305 2.776051 0.000000 16 H 4.030523 5.068212 4.048079 3.393053 1.089365 17 C 3.121180 4.192367 2.641102 3.103307 1.474887 18 H 3.044578 4.014337 2.326059 3.026796 2.211753 19 H 3.570209 4.399032 4.168594 3.047670 2.141052 20 H 4.389612 5.391895 4.076542 4.599398 2.630957 21 O 5.148062 5.874599 4.475054 5.803410 4.773595 22 O 3.504572 4.169801 3.857995 3.874216 3.410407 16 17 18 19 20 16 H 0.000000 17 C 2.216874 0.000000 18 H 2.715671 1.091013 0.000000 19 H 2.538619 3.433622 4.172235 0.000000 20 H 3.397613 2.135942 3.128758 3.764871 0.000000 21 O 5.633638 3.623924 4.046747 6.011529 2.635397 22 O 4.392200 3.634266 4.475952 2.891289 2.866833 21 22 21 O 0.000000 22 O 4.163639 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): 1.3268322 0.6952492 0.6425636 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 429.0778582338 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000021 0.000244 0.000097 Rot= 1.000000 0.000033 0.000011 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) = -0.200666249807 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=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.72D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=7.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.24D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.99D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.11D-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 -0.002149087 0.001092543 -0.001617415 2 6 0.000212647 0.001243012 0.002547939 3 6 0.001490937 -0.000087063 0.000000045 4 8 0.001853643 -0.000631184 -0.000806392 5 6 -0.002117640 0.000247929 -0.000698670 6 8 -0.000389559 0.000166578 0.000488775 7 6 0.000970160 0.000050266 -0.000526642 8 1 0.000040222 -0.000006909 -0.000053458 9 1 0.000099828 0.000043007 -0.000030615 10 1 0.000070994 0.000005820 -0.000044146 11 6 -0.000561810 0.001186825 0.000465433 12 1 0.000019575 0.000104875 0.000104472 13 1 -0.000083676 0.000056052 -0.000004675 14 1 -0.000084304 0.000179387 0.000032087 15 6 -0.000285388 -0.000412571 0.000840063 16 1 0.000077845 -0.000103546 0.000064541 17 6 -0.000020534 -0.000409398 0.002468246 18 1 0.000025188 -0.000145423 0.000168933 19 1 -0.000208521 0.000196766 -0.000324133 20 1 0.000033375 0.000290856 0.000311036 21 8 0.004267415 -0.001091715 -0.002309917 22 8 -0.003261312 -0.001976108 -0.001075507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267415 RMS 0.001101184 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 25 Maximum DWI gradient std dev = 0.002138224 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 7.87574 # 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 -2.384373 -0.611123 -0.017840 2 6 0 0.428350 -1.401334 -0.091627 3 6 0 1.729143 -0.758653 0.153248 4 8 0 1.861544 0.323255 -0.702096 5 6 0 -1.639393 0.368587 0.831477 6 8 0 -1.268126 1.582515 0.279251 7 6 0 2.934886 1.254229 -0.401788 8 1 0 2.597863 1.905691 0.412292 9 1 0 3.845296 0.715325 -0.115783 10 1 0 3.060456 1.801547 -1.340292 11 6 0 -1.246638 1.782383 -1.150671 12 1 0 -1.292957 2.876404 -1.239433 13 1 0 -0.283340 1.405898 -1.521545 14 1 0 -2.098174 1.317539 -1.649755 15 6 0 -1.807507 -1.365045 -0.963002 16 1 0 -2.351789 -2.075463 -1.584227 17 6 0 -0.353891 -1.213889 -1.161956 18 1 0 -0.002379 -0.830349 -2.121201 19 1 0 -3.449966 -0.664896 0.219433 20 1 0 0.061593 -1.919584 0.810960 21 8 0 2.516538 -0.982521 1.037860 22 8 0 -1.360288 0.250285 1.999507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.922549 0.000000 3 C 4.119715 1.471416 0.000000 4 O 4.401032 2.323989 1.385521 0.000000 5 C 1.495381 2.874074 3.616310 3.822363 0.000000 6 O 2.479176 3.452381 3.805334 3.513348 1.384346 7 C 5.649909 3.664825 2.411136 1.452226 4.819681 8 H 5.598396 3.987121 2.814340 2.070780 4.526891 9 H 6.370073 4.019496 2.592893 2.105411 5.576678 10 H 6.100493 4.329618 3.249258 2.007493 5.372013 11 C 2.882120 3.750095 4.124602 3.462812 2.466168 12 H 3.853092 4.751778 4.928112 4.093675 3.270754 13 H 3.277780 3.229818 3.397102 2.538531 2.907165 14 H 2.542596 4.025340 4.712722 4.191185 2.695830 15 C 1.339591 2.399931 3.757874 4.047266 2.500778 16 H 2.144510 3.226682 4.626750 4.927898 3.509489 17 C 2.407320 1.338895 2.505201 2.735404 2.851407 18 H 3.185292 2.151912 2.859446 2.611297 3.582676 19 H 1.093013 3.959853 5.180380 5.480675 2.172754 20 H 2.895122 1.103520 2.135666 3.249537 2.851227 21 O 5.027064 2.410742 1.205258 2.271897 4.374911 22 O 2.420839 3.209347 3.737808 4.205257 1.206727 6 7 8 9 10 6 O 0.000000 7 C 4.270468 0.000000 8 H 3.881754 1.095771 0.000000 9 H 5.201457 1.095931 1.803309 0.000000 10 H 4.626826 1.093670 1.815596 1.815289 0.000000 11 C 1.443983 4.280760 4.151896 5.304469 4.311308 12 H 1.995286 4.605188 4.336930 5.686343 4.485275 13 H 2.060065 3.410841 3.505831 4.415732 3.371996 14 H 2.116662 5.185858 5.162434 6.167704 5.190520 15 C 3.243799 5.446636 5.656538 6.082754 5.819511 16 H 4.245901 6.358769 6.658433 6.953322 6.662064 17 C 3.276092 4.181569 4.574154 4.738092 4.558774 18 H 3.631281 3.991162 4.545961 4.606020 4.113107 19 H 3.132868 6.695916 6.574295 7.432243 7.134541 20 H 3.783591 4.449681 4.606987 4.702979 5.240981 21 O 4.634499 2.692704 2.956302 2.445234 3.701687 22 O 2.177753 5.022214 4.574557 5.638157 5.753576 11 12 13 14 15 11 C 0.000000 12 H 1.098593 0.000000 13 H 1.098741 1.805907 0.000000 14 H 1.090999 1.801888 1.821502 0.000000 15 C 3.202513 4.281479 3.211414 2.784308 0.000000 16 H 4.036373 5.075529 4.049974 3.403098 1.089430 17 C 3.126463 4.197421 2.645292 3.112652 1.474934 18 H 3.052290 4.022825 2.332236 3.037769 2.210387 19 H 3.566653 4.395655 4.164939 3.041587 2.141502 20 H 4.389080 5.388916 4.076566 4.604202 2.635904 21 O 5.157117 5.881294 4.482680 5.814561 4.779868 22 O 3.504834 4.170343 3.859154 3.873063 3.403785 16 17 18 19 20 16 H 0.000000 17 C 2.216353 0.000000 18 H 2.712633 1.091245 0.000000 19 H 2.539465 3.434430 4.170347 0.000000 20 H 3.403767 2.136125 3.128593 3.775605 0.000000 21 O 5.636530 3.623822 4.043238 6.030745 2.637485 22 O 4.385810 3.626498 4.471233 2.893610 2.853545 21 22 21 O 0.000000 22 O 4.180234 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): 1.3287689 0.6933666 0.6402215 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 428.9230774188 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000009 0.000237 0.000085 Rot= 1.000000 0.000035 0.000009 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) = -0.201092915512 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=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.71D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.23D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.99D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-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 -0.001942721 0.000989538 -0.001546196 2 6 0.000195753 0.001243629 0.002453157 3 6 0.001419961 -0.000089454 0.000023354 4 8 0.001687565 -0.000566612 -0.000697920 5 6 -0.002023754 0.000238283 -0.000640365 6 8 -0.000462620 0.000171358 0.000498980 7 6 0.000968343 -0.000008726 -0.000587767 8 1 0.000051590 -0.000004310 -0.000059546 9 1 0.000096646 0.000031016 -0.000038846 10 1 0.000070296 -0.000004947 -0.000052840 11 6 -0.000561891 0.001141010 0.000473148 12 1 0.000022557 0.000100446 0.000102893 13 1 -0.000084216 0.000049630 -0.000001811 14 1 -0.000084496 0.000177090 0.000032871 15 6 -0.000196774 -0.000367899 0.000748380 16 1 0.000078250 -0.000092570 0.000054949 17 6 0.000052903 -0.000419820 0.002308851 18 1 0.000035456 -0.000154718 0.000156177 19 1 -0.000188100 0.000176674 -0.000308849 20 1 0.000025799 0.000294514 0.000299012 21 8 0.004099001 -0.001131248 -0.002264563 22 8 -0.003259547 -0.001772882 -0.000953068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099001 RMS 0.001053417 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 25 Maximum DWI gradient std dev = 0.002248032 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.05075 # 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 -2.390497 -0.607945 -0.022768 2 6 0 0.428962 -1.397229 -0.083687 3 6 0 1.733695 -0.758918 0.153286 4 8 0 1.865539 0.321935 -0.703699 5 6 0 -1.645946 0.369355 0.829420 6 8 0 -1.269359 1.582960 0.280498 7 6 0 2.938088 1.254108 -0.403831 8 1 0 2.600115 1.905582 0.409838 9 1 0 3.849061 0.716315 -0.117466 10 1 0 3.063213 1.801151 -1.342538 11 6 0 -1.248494 1.786076 -1.149094 12 1 0 -1.292015 2.880391 -1.235419 13 1 0 -0.286602 1.407691 -1.521573 14 1 0 -2.101582 1.324414 -1.648504 15 6 0 -1.807963 -1.366253 -0.960739 16 1 0 -2.348775 -2.079059 -1.582382 17 6 0 -0.353603 -1.215291 -1.154586 18 1 0 -0.000767 -0.836512 -2.115488 19 1 0 -3.457587 -0.658284 0.207723 20 1 0 0.062246 -1.908242 0.822990 21 8 0 2.526560 -0.985390 1.032358 22 8 0 -1.368364 0.246121 1.997318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.928486 0.000000 3 C 4.130708 1.471708 0.000000 4 O 4.409329 2.324584 1.385658 0.000000 5 C 1.495224 2.873992 3.626587 3.831870 0.000000 6 O 2.479715 3.449413 3.810368 3.519433 1.384186 7 C 5.657408 3.664395 2.411061 1.452318 4.828775 8 H 5.604567 3.983219 2.813549 2.070629 4.534874 9 H 6.379241 4.020607 2.593143 2.105603 5.586777 10 H 6.106430 4.330545 3.249471 2.007641 5.379928 11 C 2.881687 3.752650 4.131179 3.469767 2.465681 12 H 3.853009 4.752503 4.932341 4.098605 3.270188 13 H 3.276519 3.232201 3.403079 2.545485 2.907426 14 H 2.541752 4.032326 4.721872 4.199484 2.694410 15 C 1.339465 2.402918 3.762080 4.051008 2.498650 16 H 2.144368 3.229056 4.628377 4.929229 3.507918 17 C 2.408073 1.338781 2.505119 2.736961 2.849128 18 H 3.184734 2.151112 2.856871 2.611177 3.582347 19 H 1.092859 3.966891 5.192542 5.488823 2.173612 20 H 2.902072 1.103485 2.136163 3.249051 2.847000 21 O 5.043134 2.411449 1.205277 2.271551 4.391620 22 O 2.419697 3.203368 3.746109 4.214186 1.206742 6 7 8 9 10 6 O 0.000000 7 C 4.275401 0.000000 8 H 3.885054 1.095764 0.000000 9 H 5.206503 1.095947 1.803406 0.000000 10 H 4.631742 1.093656 1.815540 1.815277 0.000000 11 C 1.444100 4.285542 4.154075 5.309775 4.316070 12 H 1.995456 4.607613 4.336565 5.688911 4.488234 13 H 2.060095 3.416366 3.508758 4.421903 3.377592 14 H 2.116717 5.191573 5.165316 6.174465 5.195768 15 C 3.244784 5.449902 5.658139 6.086881 5.822936 16 H 4.248040 6.360024 6.658665 6.955089 6.663570 17 C 3.275406 4.182917 4.572934 4.740159 4.561675 18 H 3.633720 3.992159 4.545430 4.607010 4.116150 19 H 3.133180 6.703424 6.581034 7.441933 7.139535 20 H 3.775706 4.447023 4.599644 4.702417 5.239744 21 O 4.644428 2.692090 2.958152 2.442725 3.700398 22 O 2.178167 5.032602 4.585056 5.649329 5.762954 11 12 13 14 15 11 C 0.000000 12 H 1.098577 0.000000 13 H 1.098705 1.805986 0.000000 14 H 1.091010 1.801972 1.821318 0.000000 15 C 3.207128 4.286682 3.213073 2.792656 0.000000 16 H 4.041983 5.082644 4.051380 3.413079 1.089500 17 C 3.131943 4.202590 2.649377 3.122417 1.474967 18 H 3.060835 4.032023 2.338992 3.049771 2.209078 19 H 3.563137 4.392560 4.160993 3.035691 2.141911 20 H 4.388068 5.385357 4.076037 4.608741 2.640666 21 O 5.166313 5.888004 4.490354 5.825970 4.785977 22 O 3.505103 4.170828 3.860317 3.871995 3.397514 16 17 18 19 20 16 H 0.000000 17 C 2.215810 0.000000 18 H 2.709477 1.091466 0.000000 19 H 2.540185 3.435237 4.168774 0.000000 20 H 3.409987 2.136333 3.128454 3.785520 0.000000 21 O 5.639314 3.623661 4.039614 6.049548 2.639760 22 O 4.379717 3.619387 4.467392 2.895764 2.840241 21 22 21 O 0.000000 22 O 4.197404 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): 1.3306356 0.6914693 0.6378925 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 428.7668686110 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000005 0.000228 0.000073 Rot= 1.000000 0.000038 0.000007 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) = -0.201501308939 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.47D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.70D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=8.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=2.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.23D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.98D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.08D-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 -0.001752416 0.000894367 -0.001477662 2 6 0.000183285 0.001239104 0.002356678 3 6 0.001353668 -0.000091281 0.000044334 4 8 0.001532623 -0.000501974 -0.000592043 5 6 -0.001936062 0.000229652 -0.000585288 6 8 -0.000532190 0.000178263 0.000508151 7 6 0.000969651 -0.000062262 -0.000645141 8 1 0.000062744 -0.000001607 -0.000065302 9 1 0.000093904 0.000019817 -0.000046701 10 1 0.000069763 -0.000015042 -0.000061053 11 6 -0.000560540 0.001094004 0.000479007 12 1 0.000025497 0.000095852 0.000100900 13 1 -0.000084592 0.000043167 0.000001009 14 1 -0.000084444 0.000174485 0.000033569 15 6 -0.000115030 -0.000328416 0.000664524 16 1 0.000078597 -0.000082747 0.000046258 17 6 0.000119849 -0.000427534 0.002158541 18 1 0.000044416 -0.000162316 0.000144670 19 1 -0.000169383 0.000158222 -0.000294369 20 1 0.000019475 0.000296577 0.000286461 21 8 0.003933654 -0.001167380 -0.002218149 22 8 -0.003252468 -0.001582949 -0.000838393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933654 RMS 0.001009225 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 25 Maximum DWI gradient std dev = 0.002373334 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.22576 # 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 -2.396253 -0.604950 -0.027680 2 6 0 0.429567 -1.392970 -0.075740 3 6 0 1.738218 -0.759197 0.153389 4 8 0 1.869319 0.320726 -0.705101 5 6 0 -1.652488 0.370129 0.827461 6 8 0 -1.270819 1.583444 0.281821 7 6 0 2.941437 1.253806 -0.406152 8 1 0 2.602919 1.905575 0.407045 9 1 0 3.852878 0.716906 -0.119536 10 1 0 3.066071 1.800339 -1.345208 11 6 0 -1.250422 1.789766 -1.147431 12 1 0 -1.290912 2.884371 -1.231324 13 1 0 -0.290011 1.409293 -1.521488 14 1 0 -2.105140 1.331467 -1.647179 15 6 0 -1.808171 -1.367385 -0.958651 16 1 0 -2.345611 -2.082419 -1.580787 17 6 0 -0.353086 -1.216775 -1.147403 18 1 0 0.001269 -0.843203 -2.110023 19 1 0 -3.464776 -0.652114 0.196079 20 1 0 0.062673 -1.896382 0.835066 21 8 0 2.536593 -0.988472 1.026745 22 8 0 -1.376763 0.242251 1.995320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.934032 0.000000 3 C 4.141308 1.471984 0.000000 4 O 4.417112 2.325024 1.385794 0.000000 5 C 1.495069 2.873891 3.636845 3.841134 0.000000 6 O 2.480214 3.446477 3.815595 3.525470 1.384025 7 C 5.664729 3.663889 2.411017 1.452393 4.838061 8 H 5.611011 3.979565 2.813016 2.070455 4.543438 9 H 6.388066 4.021512 2.593290 2.105790 5.596974 10 H 6.112142 4.331273 3.249648 2.007786 5.388023 11 C 2.881221 3.755089 4.137791 3.476567 2.465203 12 H 3.853038 4.753007 4.936461 4.103199 3.269671 13 H 3.274889 3.234294 3.408999 2.552287 2.907537 14 H 2.541109 4.039396 4.731207 4.207782 2.693122 15 C 1.339348 2.405756 3.766086 4.054373 2.496675 16 H 2.144206 3.231427 4.629897 4.930271 3.506433 17 C 2.408867 1.338676 2.504994 2.738362 2.847244 18 H 3.184498 2.150346 2.854309 2.611158 3.582722 19 H 1.092718 3.973495 5.204271 5.496464 2.174399 20 H 2.908340 1.103450 2.136662 3.248331 2.842342 21 O 5.058841 2.412188 1.205289 2.271243 4.408392 22 O 2.418603 3.197823 3.754826 4.223207 1.206761 6 7 8 9 10 6 O 0.000000 7 C 4.280779 0.000000 8 H 3.889125 1.095758 0.000000 9 H 5.211934 1.095963 1.803502 0.000000 10 H 4.637120 1.093645 1.815482 1.815259 0.000000 11 C 1.444212 4.290504 4.156686 5.315192 4.321034 12 H 1.995601 4.610035 4.336382 5.691445 4.491257 13 H 2.060155 3.422047 3.512062 4.428137 3.383382 14 H 2.116748 5.197510 5.168680 6.181372 5.201197 15 C 3.245752 5.452951 5.659956 6.090637 5.825988 16 H 4.250063 6.361057 6.659093 6.956490 6.664654 17 C 3.275079 4.184149 4.572017 4.741916 4.564289 18 H 3.636996 3.993145 4.545326 4.607697 4.119013 19 H 3.133451 6.710795 6.588111 7.451302 7.144372 20 H 3.767422 4.444276 4.592486 4.701723 5.238296 21 O 4.654681 2.691636 2.960395 2.440263 3.699186 22 O 2.178555 5.043526 4.596426 5.661013 5.772828 11 12 13 14 15 11 C 0.000000 12 H 1.098562 0.000000 13 H 1.098667 1.806061 0.000000 14 H 1.091021 1.802059 1.821139 0.000000 15 C 3.211591 4.291775 3.214270 2.801082 0.000000 16 H 4.047351 5.089550 4.052291 3.422989 1.089573 17 C 3.137594 4.207845 2.653328 3.132571 1.474986 18 H 3.070152 4.041862 2.346264 3.062739 2.207826 19 H 3.559657 4.389749 4.156750 3.029984 2.142277 20 H 4.386593 5.381242 4.074950 4.613021 2.645244 21 O 5.175629 5.894708 4.498051 5.837609 4.791905 22 O 3.505375 4.171259 3.861471 3.871011 3.391605 16 17 18 19 20 16 H 0.000000 17 C 2.215247 0.000000 18 H 2.706214 1.091677 0.000000 19 H 2.540778 3.436044 4.167503 0.000000 20 H 3.416253 2.136564 3.128338 3.794655 0.000000 21 O 5.641973 3.623436 4.035875 6.067914 2.642219 22 O 4.373935 3.612947 4.464418 2.897751 2.826998 21 22 21 O 0.000000 22 O 4.215113 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): 1.3324288 0.6895581 0.6355780 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 428.6092106428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000019 0.000219 0.000060 Rot= 1.000000 0.000040 0.000006 0.000020 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) = -0.201892878326 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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.68D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.97D-05 Max=7.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=2.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=7.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.23D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.98D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.06D-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 -0.001577599 0.000806514 -0.001411650 2 6 0.000174536 0.001230016 0.002259562 3 6 0.001291795 -0.000092386 0.000062917 4 8 0.001389147 -0.000437880 -0.000489816 5 6 -0.001854298 0.000221796 -0.000533535 6 8 -0.000598173 0.000186761 0.000516087 7 6 0.000973636 -0.000110854 -0.000698134 8 1 0.000073592 0.000001069 -0.000070677 9 1 0.000091541 0.000009370 -0.000054094 10 1 0.000069403 -0.000024450 -0.000068676 11 6 -0.000557770 0.001046431 0.000483017 12 1 0.000028381 0.000091154 0.000098568 13 1 -0.000084807 0.000036746 0.000003759 14 1 -0.000084146 0.000171641 0.000034152 15 6 -0.000040190 -0.000293725 0.000588290 16 1 0.000078868 -0.000074000 0.000038442 17 6 0.000180307 -0.000432498 0.002017588 18 1 0.000052137 -0.000168270 0.000134369 19 1 -0.000152296 0.000141290 -0.000280628 20 1 0.000014288 0.000297134 0.000273571 21 8 0.003772060 -0.001199550 -0.002171298 22 8 -0.003240411 -0.001406309 -0.000731815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772060 RMS 0.000968490 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.002511190 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.40077 # 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 -2.401645 -0.602139 -0.032565 2 6 0 0.430174 -1.388577 -0.067814 3 6 0 1.742708 -0.759489 0.153554 4 8 0 1.872883 0.319640 -0.706291 5 6 0 -1.659015 0.370909 0.825604 6 8 0 -1.272513 1.583971 0.283218 7 6 0 2.944942 1.253325 -0.408749 8 1 0 2.606294 1.905679 0.403915 9 1 0 3.856754 0.717094 -0.121997 10 1 0 3.069035 1.799108 -1.348302 11 6 0 -1.252417 1.793435 -1.145689 12 1 0 -1.289641 2.888326 -1.227167 13 1 0 -0.293558 1.410685 -1.521287 14 1 0 -2.108837 1.338678 -1.645784 15 6 0 -1.808136 -1.368444 -0.956733 16 1 0 -2.342302 -2.085555 -1.579433 17 6 0 -0.352346 -1.218332 -1.140416 18 1 0 0.003705 -0.850374 -2.104797 19 1 0 -3.471539 -0.646384 0.184517 20 1 0 0.062902 -1.884064 0.847133 21 8 0 2.546613 -0.991763 1.021031 22 8 0 -1.385468 0.238681 1.993515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939205 0.000000 3 C 4.151514 1.472243 0.000000 4 O 4.424384 2.325310 1.385928 0.000000 5 C 1.494917 2.873794 3.647077 3.850147 0.000000 6 O 2.480672 3.443604 3.821018 3.531456 1.383866 7 C 5.671883 3.663323 2.411010 1.452449 4.847546 8 H 5.617751 3.976198 2.812753 2.070259 4.552604 9 H 6.396557 4.022217 2.593340 2.105971 5.607272 10 H 6.117638 4.331809 3.249789 2.007930 5.396301 11 C 2.880719 3.757409 4.144421 3.483194 2.464730 12 H 3.853177 4.753290 4.940454 4.107435 3.269204 13 H 3.272886 3.236084 3.414839 2.558919 2.907490 14 H 2.540665 4.046540 4.740709 4.216062 2.691964 15 C 1.339239 2.408446 3.769888 4.057369 2.494856 16 H 2.144025 3.233790 4.631307 4.931037 3.505039 17 C 2.409701 1.338580 2.504825 2.739611 2.845752 18 H 3.184568 2.149614 2.851761 2.611240 3.583771 19 H 1.092591 3.979684 5.215566 5.503598 2.175114 20 H 2.913965 1.103415 2.137165 3.247379 2.837316 21 O 5.074163 2.412956 1.205293 2.270976 4.425197 22 O 2.417560 3.192742 3.763946 4.232300 1.206785 6 7 8 9 10 6 O 0.000000 7 C 4.286615 0.000000 8 H 3.893997 1.095751 0.000000 9 H 5.217764 1.095980 1.803599 0.000000 10 H 4.642971 1.093636 1.815420 1.815236 0.000000 11 C 1.444318 4.295651 4.159750 5.320722 4.326202 12 H 1.995720 4.612454 4.336397 5.693947 4.494344 13 H 2.060247 3.427883 3.515760 4.434430 3.389370 14 H 2.116756 5.203674 5.172545 6.188422 5.206808 15 C 3.246709 5.455795 5.662017 6.094032 5.828679 16 H 4.251981 6.361884 6.659746 6.957532 6.665328 17 C 3.275110 4.185276 4.571428 4.743371 4.566619 18 H 3.641069 3.994121 4.545650 4.608084 4.121685 19 H 3.133679 6.718042 6.595545 7.460355 7.149061 20 H 3.758803 4.441464 4.585569 4.700910 5.236652 21 O 4.665244 2.691348 2.963033 2.437863 3.698057 22 O 2.178917 5.054980 4.608674 5.673197 5.783189 11 12 13 14 15 11 C 0.000000 12 H 1.098550 0.000000 13 H 1.098627 1.806131 0.000000 14 H 1.091034 1.802147 1.820967 0.000000 15 C 3.215898 4.296750 3.215000 2.809576 0.000000 16 H 4.052474 5.096241 4.052706 3.432823 1.089650 17 C 3.143389 4.213157 2.657113 3.143081 1.474991 18 H 3.080171 4.052265 2.353983 3.076601 2.206630 19 H 3.556215 4.387221 4.152212 3.024472 2.142600 20 H 4.384678 5.376598 4.073309 4.617050 2.649637 21 O 5.185039 5.901384 4.505742 5.849450 4.797632 22 O 3.505647 4.171642 3.862602 3.870110 3.386069 16 17 18 19 20 16 H 0.000000 17 C 2.214664 0.000000 18 H 2.702856 1.091877 0.000000 19 H 2.541242 3.436850 4.166521 0.000000 20 H 3.422547 2.136816 3.128244 3.803049 0.000000 21 O 5.644491 3.623141 4.032018 6.085819 2.644856 22 O 4.368474 3.607181 4.462287 2.899570 2.813896 21 22 21 O 0.000000 22 O 4.233318 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): 1.3341466 0.6876340 0.6332793 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 428.4501193229 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000033 0.000209 0.000047 Rot= 1.000000 0.000043 0.000004 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) = -0.202268998510 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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.67D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.92D-05 Max=7.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.08D-07 Max=7.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.22D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.97D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-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 -0.001417723 0.000725503 -0.001348047 2 6 0.000168934 0.001216937 0.002162764 3 6 0.001234029 -0.000092699 0.000079067 4 8 0.001257352 -0.000374891 -0.000392138 5 6 -0.001778215 0.000214567 -0.000485189 6 8 -0.000660492 0.000196297 0.000522623 7 6 0.000979844 -0.000154991 -0.000746259 8 1 0.000084054 0.000003610 -0.000075634 9 1 0.000089503 -0.000000361 -0.000060955 10 1 0.000069212 -0.000033163 -0.000075627 11 6 -0.000553635 0.000998837 0.000485230 12 1 0.000031193 0.000086406 0.000095970 13 1 -0.000084863 0.000030445 0.000006416 14 1 -0.000083605 0.000168614 0.000034595 15 6 0.000027780 -0.000263408 0.000519444 16 1 0.000079058 -0.000066240 0.000031459 17 6 0.000234328 -0.000434687 0.001886120 18 1 0.000058683 -0.000172659 0.000125213 19 1 -0.000136724 0.000125765 -0.000267571 20 1 0.000010135 0.000296295 0.000260511 21 8 0.003614833 -0.001227317 -0.002124514 22 8 -0.003223683 -0.001242860 -0.000633478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614833 RMS 0.000931054 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.002659609 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.57578 # 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 -2.406679 -0.599511 -0.037414 2 6 0 0.430792 -1.384066 -0.059935 3 6 0 1.747161 -0.759790 0.153776 4 8 0 1.876234 0.318685 -0.707263 5 6 0 -1.665522 0.371695 0.823849 6 8 0 -1.274443 1.584546 0.284686 7 6 0 2.948611 1.252668 -0.411617 8 1 0 2.610257 1.905898 0.400456 9 1 0 3.860695 0.716874 -0.124848 10 1 0 3.072111 1.797460 -1.351815 11 6 0 -1.254472 1.797070 -1.143872 12 1 0 -1.288198 2.892239 -1.222970 13 1 0 -0.297236 1.411853 -1.520963 14 1 0 -2.112662 1.346026 -1.644324 15 6 0 -1.807861 -1.369436 -0.954979 16 1 0 -2.338851 -2.088479 -1.578310 17 6 0 -0.351390 -1.219954 -1.133630 18 1 0 0.006516 -0.857971 -2.099799 19 1 0 -3.477883 -0.641090 0.173058 20 1 0 0.062960 -1.871348 0.859142 21 8 0 2.556595 -0.995256 1.015227 22 8 0 -1.394461 0.235410 1.991902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.944023 0.000000 3 C 4.161325 1.472488 0.000000 4 O 4.431154 2.325445 1.386057 0.000000 5 C 1.494767 2.873726 3.657275 3.858906 0.000000 6 O 2.481091 3.440820 3.826635 3.537390 1.383708 7 C 5.678884 3.662712 2.411045 1.452489 4.857233 8 H 5.624806 3.973146 2.812770 2.070042 4.562382 9 H 6.404724 4.022735 2.593298 2.106145 5.617673 10 H 6.122929 4.332162 3.249896 2.008071 5.404766 11 C 2.880180 3.759609 4.151051 3.489637 2.464262 12 H 3.853422 4.753352 4.944305 4.111297 3.268790 13 H 3.270513 3.237559 3.420576 2.565364 2.907281 14 H 2.540417 4.053745 4.750354 4.224311 2.690935 15 C 1.339138 2.410992 3.773485 4.060009 2.493196 16 H 2.143825 3.236137 4.632605 4.931541 3.503740 17 C 2.410571 1.338492 2.504612 2.740713 2.844647 18 H 3.184924 2.148914 2.849226 2.611422 3.585458 19 H 1.092477 3.985478 5.226428 5.510236 2.175756 20 H 2.918989 1.103379 2.137670 3.246202 2.831985 21 O 5.089082 2.413750 1.205291 2.270749 4.442010 22 O 2.416568 3.188148 3.773450 4.241447 1.206812 6 7 8 9 10 6 O 0.000000 7 C 4.292920 0.000000 8 H 3.899687 1.095744 0.000000 9 H 5.224003 1.095997 1.803696 0.000000 10 H 4.649301 1.093629 1.815357 1.815208 0.000000 11 C 1.444418 4.300985 4.163282 5.326365 4.331577 12 H 1.995815 4.614872 4.336626 5.696419 4.497492 13 H 2.060370 3.433877 3.519864 4.440779 3.395556 14 H 2.116739 5.210064 5.176924 6.195614 5.212603 15 C 3.247663 5.458452 5.664343 6.097076 5.831024 16 H 4.253802 6.362522 6.660648 6.958227 6.665609 17 C 3.275495 4.186307 4.571184 4.744534 4.568671 18 H 3.645890 3.995082 4.546396 4.608174 4.124157 19 H 3.133858 6.725176 6.603355 7.469106 7.153614 20 H 3.749913 4.438613 4.578941 4.699991 5.234833 21 O 4.676100 2.691230 2.966060 2.435536 3.697014 22 O 2.179256 5.066951 4.621796 5.685869 5.794024 11 12 13 14 15 11 C 0.000000 12 H 1.098539 0.000000 13 H 1.098586 1.806197 0.000000 14 H 1.091047 1.802236 1.820803 0.000000 15 C 3.220044 4.301598 3.215260 2.818126 0.000000 16 H 4.057353 5.102714 4.052630 3.442579 1.089732 17 C 3.149301 4.218498 2.660708 3.153909 1.474982 18 H 3.090814 4.063150 2.362079 3.091274 2.205487 19 H 3.552815 4.384978 4.147385 3.019161 2.142878 20 H 4.382349 5.371460 4.071124 4.620841 2.653850 21 O 5.194519 5.908009 4.513400 5.861465 4.803145 22 O 3.505918 4.171982 3.863695 3.869292 3.380908 16 17 18 19 20 16 H 0.000000 17 C 2.214064 0.000000 18 H 2.699416 1.092068 0.000000 19 H 2.541578 3.437656 4.165808 0.000000 20 H 3.428850 2.137087 3.128171 3.810750 0.000000 21 O 5.646854 3.622769 4.028044 6.103246 2.647662 22 O 4.363341 3.602088 4.460969 2.901223 2.801009 21 22 21 O 0.000000 22 O 4.251973 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): 1.3357886 0.6856983 0.6309978 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 428.2896419749 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000049 0.000198 0.000033 Rot= 1.000000 0.000046 0.000002 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) = -0.202630956885 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.67D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.86D-05 Max=7.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.97D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-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 -0.001272157 0.000650894 -0.001286766 2 6 0.000165951 0.001200425 0.002067094 3 6 0.001180152 -0.000092179 0.000092790 4 8 0.001137304 -0.000313511 -0.000299727 5 6 -0.001707553 0.000207796 -0.000440228 6 8 -0.000719067 0.000206394 0.000527640 7 6 0.000987837 -0.000195121 -0.000789181 8 1 0.000094058 0.000005923 -0.000080147 9 1 0.000087736 -0.000009410 -0.000067233 10 1 0.000069181 -0.000041181 -0.000081844 11 6 -0.000548225 0.000951680 0.000485720 12 1 0.000033904 0.000081653 0.000093170 13 1 -0.000084765 0.000024337 0.000008964 14 1 -0.000082825 0.000165446 0.000034883 15 6 0.000088989 -0.000237056 0.000457719 16 1 0.000079157 -0.000059390 0.000025276 17 6 0.000282044 -0.000434125 0.001764105 18 1 0.000064135 -0.000175561 0.000117119 19 1 -0.000122599 0.000111549 -0.000255158 20 1 0.000006902 0.000294169 0.000247449 21 8 0.003462454 -0.001250367 -0.002078206 22 8 -0.003202613 -0.001092365 -0.000543440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462454 RMS 0.000896714 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 = 0.000000004 at pt 25 Maximum DWI gradient std dev = 0.002813345 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.75080 # 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 -2.411362 -0.597067 -0.042215 2 6 0 0.431428 -1.379457 -0.052129 3 6 0 1.751574 -0.760097 0.154051 4 8 0 1.879377 0.317869 -0.708012 5 6 0 -1.672007 0.372486 0.822199 6 8 0 -1.276608 1.585171 0.286221 7 6 0 2.952451 1.251838 -0.414747 8 1 0 2.614815 1.906231 0.396677 9 1 0 3.864706 0.716246 -0.128081 10 1 0 3.075307 1.795402 -1.355736 11 6 0 -1.256579 1.800660 -1.141988 12 1 0 -1.286578 2.896094 -1.218751 13 1 0 -0.301033 1.412784 -1.520515 14 1 0 -2.116601 1.353493 -1.642806 15 6 0 -1.807357 -1.370368 -0.953380 16 1 0 -2.335264 -2.091208 -1.577402 17 6 0 -0.350228 -1.221629 -1.127047 18 1 0 0.009672 -0.865939 -2.095014 19 1 0 -3.483819 -0.636227 0.161719 20 1 0 0.062878 -1.858299 0.871043 21 8 0 2.566517 -0.998939 1.009344 22 8 0 -1.403721 0.232437 1.990478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.948506 0.000000 3 C 4.170748 1.472719 0.000000 4 O 4.437436 2.325436 1.386181 0.000000 5 C 1.494620 2.873707 3.667434 3.867409 0.000000 6 O 2.481471 3.438152 3.832446 3.543275 1.383552 7 C 5.685747 3.662070 2.411124 1.452512 4.867126 8 H 5.632191 3.970434 2.813069 2.069806 4.572776 9 H 6.412581 4.023076 2.593167 2.106314 5.628179 10 H 6.128032 4.332345 3.249970 2.008208 5.413417 11 C 2.879604 3.761689 4.157665 3.495887 2.463796 12 H 3.853770 4.753197 4.947999 4.114774 3.268429 13 H 3.267776 3.238714 3.426191 2.571612 2.906905 14 H 2.540366 4.061000 4.760120 4.232517 2.690035 15 C 1.339044 2.413399 3.776880 4.062309 2.491694 16 H 2.143606 3.238461 4.633792 4.931804 3.502539 17 C 2.411475 1.338411 2.504356 2.741676 2.843916 18 H 3.185542 2.148246 2.846704 2.611700 3.587739 19 H 1.092376 3.990900 5.236863 5.516394 2.176326 20 H 2.923458 1.103343 2.138181 3.244810 2.826413 21 O 5.103583 2.414565 1.205282 2.270563 4.458802 22 O 2.415628 3.184057 3.783315 4.250633 1.206842 6 7 8 9 10 6 O 0.000000 7 C 4.299699 0.000000 8 H 3.906207 1.095736 0.000000 9 H 5.230659 1.096013 1.803792 0.000000 10 H 4.656113 1.093625 1.815293 1.815177 0.000000 11 C 1.444513 4.306509 4.167292 5.332122 4.337159 12 H 1.995886 4.617291 4.337085 5.698862 4.500703 13 H 2.060524 3.440027 3.524384 4.447182 3.401943 14 H 2.116698 5.216681 5.181825 6.202944 5.218582 15 C 3.248617 5.460939 5.666953 6.099785 5.833043 16 H 4.255538 6.362991 6.661815 6.958589 6.665519 17 C 3.276222 4.187255 4.571294 4.745416 4.570456 18 H 3.651402 3.996027 4.547551 4.607975 4.126426 19 H 3.133989 6.732212 6.611552 7.477566 7.158046 20 H 3.740818 4.435746 4.572646 4.698982 5.232858 21 O 4.687232 2.691278 2.969462 2.433288 3.696054 22 O 2.179573 5.079422 4.635776 5.699008 5.805316 11 12 13 14 15 11 C 0.000000 12 H 1.098530 0.000000 13 H 1.098543 1.806258 0.000000 14 H 1.091062 1.802326 1.820648 0.000000 15 C 3.224026 4.306312 3.215057 2.826722 0.000000 16 H 4.061992 5.108967 4.052073 3.452253 1.089816 17 C 3.155301 4.223838 2.664090 3.165017 1.474959 18 H 3.101999 4.074431 2.370478 3.106671 2.204398 19 H 3.549460 4.383019 4.142280 3.014064 2.143113 20 H 4.379639 5.365866 4.068411 4.624410 2.657889 21 O 5.204042 5.914561 4.521000 5.873622 4.808432 22 O 3.506183 4.172283 3.864739 3.868555 3.376123 16 17 18 19 20 16 H 0.000000 17 C 2.213448 0.000000 18 H 2.695910 1.092248 0.000000 19 H 2.541789 3.438459 4.165344 0.000000 20 H 3.435143 2.137374 3.128115 3.817808 0.000000 21 O 5.649049 3.622315 4.023952 6.120179 2.650629 22 O 4.358539 3.597654 4.460421 2.902712 2.788409 21 22 21 O 0.000000 22 O 4.271031 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): 1.3373560 0.6837521 0.6287343 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 428.1278491340 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000064 0.000186 0.000020 Rot= 1.000000 0.000048 0.000000 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) = -0.202979941634 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.81D-05 Max=7.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.02D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.22D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.96D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.001140222 0.000582281 -0.001227731 2 6 0.000165123 0.001181008 0.001973230 3 6 0.001129949 -0.000090823 0.000104124 4 8 0.001028921 -0.000254185 -0.000213119 5 6 -0.001642054 0.000201350 -0.000398592 6 8 -0.000773837 0.000216628 0.000531064 7 6 0.000997195 -0.000231652 -0.000826713 8 1 0.000103547 0.000007936 -0.000084200 9 1 0.000086192 -0.000017809 -0.000072900 10 1 0.000069291 -0.000048508 -0.000087291 11 6 -0.000541656 0.000905335 0.000484586 12 1 0.000036478 0.000076933 0.000090229 13 1 -0.000084517 0.000018487 0.000011390 14 1 -0.000081813 0.000162165 0.000035004 15 6 0.000143610 -0.000214257 0.000402810 16 1 0.000079163 -0.000053371 0.000019851 17 6 0.000323657 -0.000430878 0.001651379 18 1 0.000068571 -0.000177069 0.000109991 19 1 -0.000109834 0.000098546 -0.000243355 20 1 0.000004482 0.000290881 0.000234530 21 8 0.003315286 -0.001268526 -0.002032668 22 8 -0.003177531 -0.000954475 -0.000461617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315286 RMS 0.000865237 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.002967585 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 8.92581 # 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 -2.415708 -0.594804 -0.046959 2 6 0 0.432091 -1.374767 -0.044417 3 6 0 1.755944 -0.760408 0.154374 4 8 0 1.882321 0.317200 -0.708537 5 6 0 -1.678468 0.373280 0.820651 6 8 0 -1.279010 1.585847 0.287818 7 6 0 2.956468 1.250838 -0.418126 8 1 0 2.619970 1.906674 0.392596 9 1 0 3.868792 0.715212 -0.131683 10 1 0 3.078627 1.792944 -1.360045 11 6 0 -1.258732 1.804192 -1.140045 12 1 0 -1.284782 2.899877 -1.214528 13 1 0 -0.304939 1.413473 -1.519941 14 1 0 -2.120639 1.361058 -1.641240 15 6 0 -1.806632 -1.371245 -0.951928 16 1 0 -2.331547 -2.093755 -1.576695 17 6 0 -0.348874 -1.223346 -1.120666 18 1 0 0.013141 -0.874216 -2.090425 19 1 0 -3.489360 -0.631786 0.150518 20 1 0 0.062684 -1.844981 0.882793 21 8 0 2.576359 -1.002801 1.003392 22 8 0 -1.413227 0.229754 1.989237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952678 0.000000 3 C 4.179789 1.472937 0.000000 4 O 4.443252 2.325290 1.386298 0.000000 5 C 1.494475 2.873756 3.677548 3.875665 0.000000 6 O 2.481813 3.435620 3.838445 3.549113 1.383400 7 C 5.692489 3.661413 2.411250 1.452519 4.877223 8 H 5.639916 3.968079 2.813648 2.069552 4.583786 9 H 6.420145 4.023251 2.592954 2.106476 5.638790 10 H 6.132964 4.332370 3.250009 2.008341 5.422253 11 C 2.878995 3.763651 4.164248 3.501937 2.463334 12 H 3.854219 4.752830 4.951524 4.117862 3.268123 13 H 3.264689 3.239547 3.431665 2.577654 2.906364 14 H 2.540510 4.068293 4.769983 4.240668 2.689261 15 C 1.338956 2.415671 3.780075 4.064290 2.490347 16 H 2.143369 3.240758 4.634867 4.931844 3.501434 17 C 2.412408 1.338337 2.504056 2.742510 2.843544 18 H 3.186397 2.147607 2.844193 2.612072 3.590564 19 H 1.092289 3.995973 5.246882 5.522093 2.176825 20 H 2.927423 1.103305 2.138697 3.243214 2.820665 21 O 5.117658 2.415398 1.205267 2.270416 4.475549 22 O 2.414737 3.180477 3.793519 4.259843 1.206874 6 7 8 9 10 6 O 0.000000 7 C 4.306955 0.000000 8 H 3.913560 1.095728 0.000000 9 H 5.237734 1.096030 1.803886 0.000000 10 H 4.663404 1.093624 1.815227 1.815142 0.000000 11 C 1.444603 4.312224 4.171789 5.337994 4.342950 12 H 1.995934 4.619717 4.337786 5.701284 4.503978 13 H 2.060708 3.446335 3.529325 4.453635 3.408532 14 H 2.116633 5.223521 5.187250 6.210408 5.224745 15 C 3.249577 5.463276 5.669859 6.102175 5.834758 16 H 4.257196 6.363308 6.663262 6.958632 6.665084 17 C 3.277277 4.188130 4.571763 4.746031 4.571988 18 H 3.657541 3.996951 4.549099 4.607494 4.128487 19 H 3.134071 6.739164 6.620143 7.485750 7.162372 20 H 3.731584 4.432886 4.566719 4.697895 5.230749 21 O 4.698618 2.691485 2.973217 2.431122 3.695173 22 O 2.179869 5.092371 4.650592 5.712592 5.817044 11 12 13 14 15 11 C 0.000000 12 H 1.098522 0.000000 13 H 1.098500 1.806312 0.000000 14 H 1.091077 1.802416 1.820501 0.000000 15 C 3.227845 4.310889 3.214401 2.835354 0.000000 16 H 4.066397 5.115001 4.051050 3.461846 1.089904 17 C 3.161361 4.229148 2.667239 3.176364 1.474925 18 H 3.113640 4.086022 2.379107 3.122696 2.203358 19 H 3.546159 4.381342 4.136913 3.009190 2.143306 20 H 4.376583 5.359859 4.065193 4.627777 2.661759 21 O 5.213584 5.921020 4.528517 5.885890 4.813484 22 O 3.506441 4.172548 3.865723 3.867899 3.371708 16 17 18 19 20 16 H 0.000000 17 C 2.212818 0.000000 18 H 2.692351 1.092419 0.000000 19 H 2.541879 3.439259 4.165106 0.000000 20 H 3.441410 2.137676 3.128076 3.824275 0.000000 21 O 5.651068 3.621775 4.019742 6.136611 2.653747 22 O 4.354064 3.593862 4.460596 2.904043 2.776159 21 22 21 O 0.000000 22 O 4.290440 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): 1.3388516 0.6817965 0.6264894 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 427.9648259463 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000080 0.000174 0.000007 Rot= 1.000000 0.000050 -0.000002 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) = -0.203317033575 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.76D-05 Max=7.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.21D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.001021193 0.000519264 -0.001170904 2 6 0.000166075 0.001159202 0.001881734 3 6 0.001083174 -0.000088673 0.000113132 4 8 0.000931984 -0.000197281 -0.000132676 5 6 -0.001581428 0.000195154 -0.000360211 6 8 -0.000824768 0.000226618 0.000532872 7 6 0.001007515 -0.000264949 -0.000858815 8 1 0.000112478 0.000009601 -0.000087786 9 1 0.000084829 -0.000025585 -0.000077941 10 1 0.000069523 -0.000055153 -0.000091958 11 6 -0.000534078 0.000860097 0.000481948 12 1 0.000038878 0.000072279 0.000087197 13 1 -0.000084120 0.000012955 0.000013685 14 1 -0.000080578 0.000158789 0.000034949 15 6 0.000191891 -0.000194608 0.000354374 16 1 0.000079069 -0.000048109 0.000015147 17 6 0.000359418 -0.000425039 0.001547634 18 1 0.000072075 -0.000177289 0.000103728 19 1 -0.000098337 0.000086670 -0.000232126 20 1 0.000002772 0.000286560 0.000221876 21 8 0.003173593 -0.001281762 -0.001988081 22 8 -0.003148772 -0.000828742 -0.000387779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173593 RMS 0.000836366 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003117896 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.10083 # 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 -2.419731 -0.592719 -0.051635 2 6 0 0.432785 -1.370015 -0.036819 3 6 0 1.760269 -0.760717 0.154737 4 8 0 1.885078 0.316679 -0.708840 5 6 0 -1.684903 0.374078 0.819204 6 8 0 -1.281644 1.586576 0.289472 7 6 0 2.960665 1.249674 -0.421741 8 1 0 2.625720 1.907219 0.388228 9 1 0 3.872957 0.713776 -0.135641 10 1 0 3.082077 1.790100 -1.364722 11 6 0 -1.260924 1.807658 -1.138049 12 1 0 -1.282812 2.903576 -1.210316 13 1 0 -0.308943 1.413917 -1.519240 14 1 0 -2.124760 1.368702 -1.639634 15 6 0 -1.805699 -1.372073 -0.950609 16 1 0 -2.327708 -2.096137 -1.576171 17 6 0 -0.347341 -1.225090 -1.114484 18 1 0 0.016889 -0.882742 -2.086012 19 1 0 -3.494524 -0.627757 0.139471 20 1 0 0.062406 -1.831458 0.894353 21 8 0 2.586102 -1.006828 0.997380 22 8 0 -1.422957 0.227354 1.988172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.956562 0.000000 3 C 4.188461 1.473142 0.000000 4 O 4.448629 2.325017 1.386408 0.000000 5 C 1.494332 2.873889 3.687612 3.883681 0.000000 6 O 2.482121 3.433244 3.844629 3.554911 1.383252 7 C 5.699126 3.660752 2.411421 1.452512 4.887526 8 H 5.647986 3.966093 2.814500 2.069282 4.595404 9 H 6.427433 4.023273 2.592663 2.106633 5.649507 10 H 6.137745 4.332251 3.250015 2.008471 5.431275 11 C 2.878357 3.765496 4.170785 3.507787 2.462874 12 H 3.854763 4.752257 4.954871 4.120563 3.267872 13 H 3.261269 3.240063 3.436985 2.583488 2.905658 14 H 2.540850 4.075613 4.779920 4.248756 2.688612 15 C 1.338874 2.417815 3.783077 4.065977 2.489151 16 H 2.143115 3.243021 4.635832 4.931685 3.500426 17 C 2.413367 1.338269 2.503714 2.743228 2.843512 18 H 3.187463 2.146997 2.841693 2.612536 3.593880 19 H 1.092214 4.000723 5.256497 5.527361 2.177255 20 H 2.930933 1.103264 2.139218 3.241428 2.814804 21 O 5.131304 2.416245 1.205246 2.270307 4.492229 22 O 2.413895 3.177413 3.804036 4.269069 1.206909 6 7 8 9 10 6 O 0.000000 7 C 4.314685 0.000000 8 H 3.921742 1.095720 0.000000 9 H 5.245227 1.096046 1.803980 0.000000 10 H 4.671171 1.093624 1.815161 1.815104 0.000000 11 C 1.444688 4.318131 4.176774 5.343981 4.348948 12 H 1.995959 4.622157 4.338743 5.703692 4.507319 13 H 2.060922 3.452798 3.534690 4.460138 3.415320 14 H 2.116546 5.230580 5.193196 6.218000 5.231090 15 C 3.250545 5.465481 5.673070 6.104266 5.836196 16 H 4.258785 6.363493 6.664996 6.958375 6.664332 17 C 3.278640 4.188944 4.572593 4.746394 4.573281 18 H 3.664239 3.997851 4.551016 4.606743 4.130342 19 H 3.134105 6.746048 6.629131 7.493676 7.166611 20 H 3.722271 4.430054 4.561189 4.696744 5.228529 21 O 4.710237 2.691840 2.977299 2.429035 3.694363 22 O 2.180145 5.105776 4.666214 5.726595 5.829185 11 12 13 14 15 11 C 0.000000 12 H 1.098516 0.000000 13 H 1.098456 1.806360 0.000000 14 H 1.091092 1.802506 1.820365 0.000000 15 C 3.231502 4.315325 3.213309 2.844011 0.000000 16 H 4.070577 5.120819 4.049584 3.471357 1.089995 17 C 3.167452 4.234403 2.670142 3.187907 1.474878 18 H 3.125651 4.097837 2.387894 3.139254 2.202365 19 H 3.542919 4.379944 4.131305 3.004549 2.143458 20 H 4.373216 5.353483 4.061500 4.630961 2.665471 21 O 5.223121 5.927366 4.535930 5.898237 4.818296 22 O 3.506689 4.172784 3.866638 3.867321 3.367654 16 17 18 19 20 16 H 0.000000 17 C 2.212177 0.000000 18 H 2.688754 1.092581 0.000000 19 H 2.541855 3.440054 4.165071 0.000000 20 H 3.447635 2.137990 3.128052 3.830208 0.000000 21 O 5.652900 3.621146 4.015415 6.152537 2.657004 22 O 4.349911 3.590685 4.461440 2.905220 2.764317 21 22 21 O 0.000000 22 O 4.310154 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): 1.3402795 0.6798324 0.6242633 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 427.8006642271 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000096 0.000162 -0.000006 Rot= 1.000000 0.000052 -0.000004 0.000027 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) = -0.203643202175 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.71D-05 Max=7.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.21D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000914275 0.000461468 -0.001116223 2 6 0.000168453 0.001135488 0.001793028 3 6 0.001039627 -0.000085779 0.000119931 4 8 0.000846134 -0.000143104 -0.000058610 5 6 -0.001525380 0.000189129 -0.000324948 6 8 -0.000871838 0.000236067 0.000533068 7 6 0.001018438 -0.000295322 -0.000885568 8 1 0.000120818 0.000010887 -0.000090904 9 1 0.000083612 -0.000032766 -0.000082362 10 1 0.000069851 -0.000061132 -0.000095850 11 6 -0.000525649 0.000816189 0.000477941 12 1 0.000041062 0.000067718 0.000084119 13 1 -0.000083577 0.000007788 0.000015846 14 1 -0.000079133 0.000155323 0.000034720 15 6 0.000234129 -0.000177726 0.000312024 16 1 0.000078878 -0.000043528 0.000011114 17 6 0.000389642 -0.000416745 0.001452470 18 1 0.000074730 -0.000176331 0.000098226 19 1 -0.000088019 0.000075834 -0.000221444 20 1 0.000001673 0.000281337 0.000209590 21 8 0.003037502 -0.001290171 -0.001944553 22 8 -0.003116679 -0.000714624 -0.000321615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116679 RMS 0.000809832 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003260248 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.27584 # 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 -2.423449 -0.590808 -0.056237 2 6 0 0.433518 -1.365215 -0.029349 3 6 0 1.764547 -0.761022 0.155134 4 8 0 1.887663 0.316310 -0.708927 5 6 0 -1.691312 0.374877 0.817856 6 8 0 -1.284506 1.587356 0.291177 7 6 0 2.965044 1.248348 -0.425573 8 1 0 2.632057 1.907856 0.383595 9 1 0 3.877202 0.711944 -0.139934 10 1 0 3.085662 1.786886 -1.369739 11 6 0 -1.263148 1.811049 -1.136008 12 1 0 -1.280673 2.907180 -1.206129 13 1 0 -0.313033 1.414117 -1.518414 14 1 0 -2.128947 1.376404 -1.637998 15 6 0 -1.804572 -1.372858 -0.949413 16 1 0 -2.323755 -2.098370 -1.575811 17 6 0 -0.345644 -1.226850 -1.108495 18 1 0 0.020883 -0.891457 -2.081757 19 1 0 -3.499331 -0.624128 0.128591 20 1 0 0.062072 -1.817789 0.905693 21 8 0 2.595731 -1.011004 0.991316 22 8 0 -1.432888 0.225226 1.987273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.960184 0.000000 3 C 4.196780 1.473337 0.000000 4 O 4.453601 2.324628 1.386508 0.000000 5 C 1.494192 2.874122 3.697625 3.891473 0.000000 6 O 2.482396 3.431038 3.850989 3.560678 1.383108 7 C 5.705678 3.660100 2.411635 1.452492 4.898032 8 H 5.656405 3.964479 2.815614 2.068996 4.607616 9 H 6.434468 4.023156 2.592297 2.106785 5.660329 10 H 6.142395 4.332003 3.249987 2.008597 5.440479 11 C 2.877694 3.767230 4.177265 3.513439 2.462418 12 H 3.855400 4.751486 4.958035 4.122883 3.267675 13 H 3.257536 3.240268 3.442140 2.589114 2.904794 14 H 2.541383 4.082947 4.789907 4.256775 2.688085 15 C 1.338796 2.419839 3.785892 4.067398 2.488100 16 H 2.142846 3.245245 4.636689 4.931350 3.499511 17 C 2.414347 1.338206 2.503330 2.743841 2.843797 18 H 3.188711 2.146414 2.839200 2.613089 3.597633 19 H 1.092151 4.005178 5.265725 5.532230 2.177620 20 H 2.934042 1.103221 2.139746 3.239469 2.808888 21 O 5.144521 2.417103 1.205221 2.270231 4.508823 22 O 2.413100 3.174860 3.814841 4.278301 1.206944 6 7 8 9 10 6 O 0.000000 7 C 4.322885 0.000000 8 H 3.930742 1.095711 0.000000 9 H 5.253136 1.096062 1.804072 0.000000 10 H 4.679404 1.093627 1.815095 1.815064 0.000000 11 C 1.444768 4.324229 4.182247 5.350084 4.355153 12 H 1.995965 4.624619 4.339968 5.706094 4.510732 13 H 2.061163 3.459417 3.540476 4.466690 3.422307 14 H 2.116436 5.237854 5.199658 6.225715 5.237614 15 C 3.251523 5.467574 5.676590 6.106080 5.837382 16 H 4.260313 6.363565 6.667023 6.957835 6.663292 17 C 3.280291 4.189707 4.573776 4.746522 4.574354 18 H 3.671427 3.998724 4.553279 4.605732 4.131992 19 H 3.134094 6.752881 6.638516 7.501362 7.170781 20 H 3.712939 4.427269 4.556077 4.695540 5.226218 21 O 4.722066 2.692329 2.981675 2.427024 3.693616 22 O 2.180403 5.119610 4.682607 5.740990 5.841712 11 12 13 14 15 11 C 0.000000 12 H 1.098511 0.000000 13 H 1.098412 1.806402 0.000000 14 H 1.091109 1.802597 1.820238 0.000000 15 C 3.234999 4.319618 3.211803 2.852685 0.000000 16 H 4.074539 5.126423 4.047698 3.480786 1.090089 17 C 3.173547 4.239578 2.672789 3.199606 1.474820 18 H 3.137948 4.109795 2.396774 3.156246 2.201416 19 H 3.539748 4.378819 4.125477 3.000154 2.143572 20 H 4.369578 5.346782 4.057365 4.633983 2.669034 21 O 5.232632 5.933585 4.543221 5.910634 4.822866 22 O 3.506927 4.172992 3.867477 3.866821 3.363948 16 17 18 19 20 16 H 0.000000 17 C 2.211527 0.000000 18 H 2.685134 1.092734 0.000000 19 H 2.541724 3.440843 4.165214 0.000000 20 H 3.453803 2.138316 3.128041 3.835662 0.000000 21 O 5.654542 3.620426 4.010974 6.167961 2.660387 22 O 4.346068 3.588092 4.462895 2.906249 2.752931 21 22 21 O 0.000000 22 O 4.330123 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): 1.3416449 0.6778606 0.6220560 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 427.6354554566 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000111 0.000149 -0.000018 Rot= 1.000000 0.000054 -0.000006 0.000028 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) = -0.203959305839 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.66D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=2.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.92D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.20D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.00D-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 -0.000818639 0.000408526 -0.001063638 2 6 0.000171954 0.001110309 0.001707425 3 6 0.000999096 -0.000082221 0.000124668 4 8 0.000770901 -0.000091884 0.000009016 5 6 -0.001473590 0.000183224 -0.000292652 6 8 -0.000915053 0.000244736 0.000531695 7 6 0.001029634 -0.000323048 -0.000907160 8 1 0.000128546 0.000011783 -0.000093562 9 1 0.000082509 -0.000039377 -0.000086180 10 1 0.000070248 -0.000066463 -0.000098996 11 6 -0.000516540 0.000773773 0.000472709 12 1 0.000042990 0.000063272 0.000081032 13 1 -0.000082889 0.000003025 0.000017867 14 1 -0.000077493 0.000151767 0.000034317 15 6 0.000270668 -0.000163248 0.000275342 16 1 0.000078592 -0.000039560 0.000007708 17 6 0.000414684 -0.000406155 0.001365394 18 1 0.000076620 -0.000174315 0.000093384 19 1 -0.000078787 0.000065956 -0.000211282 20 1 0.000001094 0.000275350 0.000197750 21 8 0.002907046 -0.001293946 -0.001902116 22 8 -0.003081591 -0.000611503 -0.000262721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081591 RMS 0.000785367 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003391936 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.45086 # 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 -2.426882 -0.589067 -0.060756 2 6 0 0.434292 -1.360383 -0.022019 3 6 0 1.768780 -0.761320 0.155558 4 8 0 1.890093 0.316093 -0.708806 5 6 0 -1.697696 0.375676 0.816602 6 8 0 -1.287593 1.588187 0.292927 7 6 0 2.969607 1.246865 -0.429606 8 1 0 2.638969 1.908571 0.378718 9 1 0 3.881531 0.709724 -0.144543 10 1 0 3.089384 1.783319 -1.375070 11 6 0 -1.265398 1.814360 -1.133931 12 1 0 -1.278374 2.910681 -1.201978 13 1 0 -0.317195 1.414080 -1.517463 14 1 0 -2.133184 1.384147 -1.636344 15 6 0 -1.803265 -1.373604 -0.948326 16 1 0 -2.319695 -2.100470 -1.575597 17 6 0 -0.343798 -1.228613 -1.102692 18 1 0 0.025088 -0.900302 -2.077639 19 1 0 -3.503801 -0.620884 0.117891 20 1 0 0.061708 -1.804030 0.916785 21 8 0 2.605233 -1.015313 0.985208 22 8 0 -1.443001 0.223356 1.986531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963569 0.000000 3 C 4.204764 1.473522 0.000000 4 O 4.458201 2.324135 1.386600 0.000000 5 C 1.494054 2.874466 3.707585 3.899057 0.000000 6 O 2.482640 3.429014 3.857520 3.566424 1.382969 7 C 5.712162 3.659466 2.411890 1.452460 4.908739 8 H 5.665172 3.963237 2.816975 2.068698 4.620408 9 H 6.441269 4.022911 2.591862 2.106933 5.671257 10 H 6.146936 4.331642 3.249924 2.008721 5.449864 11 C 2.877014 3.768857 4.183675 3.518900 2.461965 12 H 3.856124 4.750528 4.961012 4.124838 3.267529 13 H 3.253516 3.240174 3.447122 2.594537 2.903778 14 H 2.542107 4.090283 4.799923 4.264718 2.687677 15 C 1.338723 2.421752 3.788529 4.068579 2.487187 16 H 2.142563 3.247426 4.637440 4.930864 3.498685 17 C 2.415344 1.338148 2.502906 2.744364 2.844375 18 H 3.190117 2.145855 2.836714 2.613726 3.601769 19 H 1.092099 4.009365 5.274585 5.536736 2.177922 20 H 2.936801 1.103175 2.140281 3.237354 2.802973 21 O 5.157316 2.417968 1.205192 2.270187 4.525315 22 O 2.412350 3.172811 3.825909 4.287535 1.206981 6 7 8 9 10 6 O 0.000000 7 C 4.331548 0.000000 8 H 3.940545 1.095702 0.000000 9 H 5.261456 1.096078 1.804161 0.000000 10 H 4.688093 1.093632 1.815030 1.815021 0.000000 11 C 1.444843 4.330519 4.188205 5.356303 4.361563 12 H 1.995950 4.627114 4.341475 5.708503 4.514223 13 H 2.061431 3.466189 3.546679 4.473291 3.429489 14 H 2.116304 5.245335 5.206625 6.233547 5.244313 15 C 3.252512 5.469574 5.680419 6.107637 5.838346 16 H 4.261785 6.363542 6.669341 6.957033 6.661994 17 C 3.282204 4.190429 4.575303 4.746431 4.575223 18 H 3.679035 3.999567 4.555857 4.604476 4.133441 19 H 3.134041 6.759678 6.648293 7.508829 7.174901 20 H 3.703640 4.424546 4.551395 4.694297 5.223839 21 O 4.734085 2.692938 2.986313 2.425082 3.692920 22 O 2.180644 5.133848 4.699733 5.755751 5.854601 11 12 13 14 15 11 C 0.000000 12 H 1.098508 0.000000 13 H 1.098366 1.806436 0.000000 14 H 1.091125 1.802687 1.820122 0.000000 15 C 3.238343 4.323766 3.209906 2.861364 0.000000 16 H 4.078297 5.131821 4.045423 3.490134 1.090185 17 C 3.179623 4.244649 2.675176 3.211417 1.474752 18 H 3.150449 4.121819 2.405685 3.173577 2.200509 19 H 3.536654 4.377960 4.119455 2.996011 2.143648 20 H 4.365706 5.339801 4.052821 4.636862 2.672458 21 O 5.242097 5.939665 4.550374 5.923051 4.827192 22 O 3.507152 4.173177 3.868234 3.866395 3.360574 16 17 18 19 20 16 H 0.000000 17 C 2.210869 0.000000 18 H 2.681503 1.092880 0.000000 19 H 2.541492 3.441623 4.165511 0.000000 20 H 3.459903 2.138651 3.128041 3.840693 0.000000 21 O 5.655989 3.619615 4.006421 6.182889 2.663884 22 O 4.342524 3.586050 4.464905 2.907138 2.742043 21 22 21 O 0.000000 22 O 4.350304 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): 1.3429539 0.6758815 0.6198668 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 427.4692855572 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000126 0.000136 -0.000030 Rot= 1.000000 0.000056 -0.000007 0.000029 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) = -0.204266095989 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.46D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.61D-05 Max=7.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=2.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.20D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.94D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.00D-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 -0.000733434 0.000360076 -0.001013093 2 6 0.000176310 0.001084083 0.001625141 3 6 0.000961365 -0.000078081 0.000127512 4 8 0.000705720 -0.000043788 0.000070251 5 6 -0.001425728 0.000177411 -0.000263152 6 8 -0.000954441 0.000252440 0.000528822 7 6 0.001040810 -0.000348360 -0.000923862 8 1 0.000135654 0.000012289 -0.000095773 9 1 0.000081496 -0.000045442 -0.000089423 10 1 0.000070689 -0.000071171 -0.000101432 11 6 -0.000506924 0.000732951 0.000466398 12 1 0.000044624 0.000058962 0.000077966 13 1 -0.000082058 -0.000001304 0.000019751 14 1 -0.000075675 0.000148116 0.000033750 15 6 0.000301895 -0.000150830 0.000243885 16 1 0.000078213 -0.000036138 0.000004875 17 6 0.000434926 -0.000393455 0.001285849 18 1 0.000077826 -0.000171364 0.000089105 19 1 -0.000070550 0.000056957 -0.000201612 20 1 0.000000949 0.000268730 0.000186413 21 8 0.002782171 -0.001293374 -0.001860745 22 8 -0.003043839 -0.000518709 -0.000210624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043839 RMS 0.000762712 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003510981 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.62588 # 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 -2.430050 -0.587488 -0.065186 2 6 0 0.435112 -1.355530 -0.014841 3 6 0 1.772966 -0.761606 0.156003 4 8 0 1.892385 0.316026 -0.708484 5 6 0 -1.704056 0.376473 0.815440 6 8 0 -1.290896 1.589065 0.294716 7 6 0 2.974356 1.245230 -0.433821 8 1 0 2.646441 1.909349 0.373620 9 1 0 3.885946 0.707126 -0.149445 10 1 0 3.093246 1.779421 -1.380684 11 6 0 -1.267669 1.817585 -1.131823 12 1 0 -1.275927 2.914073 -1.197872 13 1 0 -0.321420 1.413815 -1.516390 14 1 0 -2.137454 1.391910 -1.634681 15 6 0 -1.801793 -1.374317 -0.947335 16 1 0 -2.315537 -2.102454 -1.575508 17 6 0 -0.341819 -1.230365 -1.097065 18 1 0 0.029472 -0.909222 -2.073641 19 1 0 -3.507956 -0.618012 0.107378 20 1 0 0.061337 -1.790233 0.927610 21 8 0 2.614599 -1.019739 0.979063 22 8 0 -1.453275 0.221731 1.985934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966745 0.000000 3 C 4.212432 1.473698 0.000000 4 O 4.462467 2.323550 1.386683 0.000000 5 C 1.493918 2.874933 3.717494 3.906454 0.000000 6 O 2.482858 3.427181 3.864213 3.572159 1.382835 7 C 5.718597 3.658859 2.412181 1.452419 4.919647 8 H 5.674285 3.962362 2.818566 2.068388 4.633761 9 H 6.447862 4.022551 2.591361 2.107076 5.682293 10 H 6.151389 4.331180 3.249826 2.008842 5.459426 11 C 2.876321 3.770380 4.190009 3.524178 2.461517 12 H 3.856930 4.749392 4.963803 4.126445 3.267435 13 H 3.249236 3.239794 3.451928 2.599766 2.902618 14 H 2.543019 4.097610 4.809944 4.272583 2.687384 15 C 1.338654 2.423560 3.790999 4.069553 2.486402 16 H 2.142267 3.249561 4.638088 4.930252 3.497945 17 C 2.416355 1.338094 2.502444 2.744810 2.845222 18 H 3.191654 2.145319 2.834233 2.614446 3.606233 19 H 1.092059 4.013310 5.283098 5.540915 2.178166 20 H 2.939260 1.103126 2.140823 3.235099 2.797108 21 O 5.169699 2.418835 1.205159 2.270171 4.541692 22 O 2.411642 3.171254 3.837216 4.296769 1.207018 6 7 8 9 10 6 O 0.000000 7 C 4.340664 0.000000 8 H 3.951131 1.095693 0.000000 9 H 5.270179 1.096094 1.804248 0.000000 10 H 4.697223 1.093639 1.814965 1.814977 0.000000 11 C 1.444913 4.337000 4.194643 5.362641 4.368176 12 H 1.995918 4.629656 4.343274 5.710932 4.517801 13 H 2.061723 3.473113 3.553293 4.479941 3.436862 14 H 2.116153 5.253016 5.214084 6.241490 5.251181 15 C 3.253512 5.471501 5.684556 6.108961 5.839115 16 H 4.263207 6.363442 6.671948 6.955988 6.660468 17 C 3.284355 4.191118 4.577162 4.746140 4.575906 18 H 3.686994 4.000376 4.558723 4.602988 4.134695 19 H 3.133949 6.766456 6.658457 7.516098 7.178989 20 H 3.694420 4.421900 4.547150 4.693024 5.221410 21 O 4.746271 2.693650 2.991176 2.423203 3.692263 22 O 2.180868 5.148463 4.717551 5.770851 5.867825 11 12 13 14 15 11 C 0.000000 12 H 1.098506 0.000000 13 H 1.098321 1.806463 0.000000 14 H 1.091143 1.802778 1.820015 0.000000 15 C 3.241537 4.327769 3.207649 2.870039 0.000000 16 H 4.081861 5.137016 4.042790 3.499399 1.090283 17 C 3.185656 4.249598 2.677301 3.223300 1.474675 18 H 3.163079 4.133838 2.414571 3.191154 2.199639 19 H 3.533644 4.377356 4.113266 2.992128 2.143691 20 H 4.361636 5.332583 4.047909 4.639618 2.675754 21 O 5.251500 5.945597 4.557377 5.935463 4.831279 22 O 3.507365 4.173341 3.868906 3.866041 3.357514 16 17 18 19 20 16 H 0.000000 17 C 2.210206 0.000000 18 H 2.677873 1.093019 0.000000 19 H 2.541169 3.442395 4.165939 0.000000 20 H 3.465922 2.138994 3.128051 3.845353 0.000000 21 O 5.657239 3.618712 4.001762 6.197331 2.667481 22 O 4.339263 3.584522 4.467409 2.907896 2.731684 21 22 21 O 0.000000 22 O 4.370657 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): 1.3442132 0.6738956 0.6176951 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 427.3022315114 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000141 0.000123 -0.000040 Rot= 1.000000 0.000057 -0.000009 0.000030 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) = -0.204564224109 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.56D-05 Max=7.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.87D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.20D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.93D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000657798 0.000315768 -0.000964526 2 6 0.000181278 0.001057184 0.001546294 3 6 0.000926240 -0.000073461 0.000128656 4 8 0.000649955 0.000001076 0.000125242 5 6 -0.001381457 0.000171674 -0.000236271 6 8 -0.000990056 0.000259046 0.000524542 7 6 0.001051714 -0.000371455 -0.000936001 8 1 0.000142138 0.000012420 -0.000097556 9 1 0.000080551 -0.000050982 -0.000092127 10 1 0.000071146 -0.000075285 -0.000103208 11 6 -0.000496968 0.000693783 0.000459154 12 1 0.000045931 0.000054805 0.000074944 13 1 -0.000081083 -0.000005180 0.000021497 14 1 -0.000073699 0.000144360 0.000033025 15 6 0.000328212 -0.000140162 0.000217189 16 1 0.000077746 -0.000033196 0.000002568 17 6 0.000450777 -0.000378843 0.001213250 18 1 0.000078429 -0.000167601 0.000085301 19 1 -0.000063218 0.000048763 -0.000192406 20 1 0.000001161 0.000261609 0.000175613 21 8 0.002662742 -0.001288790 -0.001820376 22 8 -0.003003740 -0.000435532 -0.000164804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003740 RMS 0.000741625 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003616896 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.80091 # 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 -2.432974 -0.586067 -0.069523 2 6 0 0.435981 -1.350667 -0.007819 3 6 0 1.777107 -0.761877 0.156462 4 8 0 1.894559 0.316106 -0.707974 5 6 0 -1.710395 0.377268 0.814363 6 8 0 -1.294410 1.589988 0.296538 7 6 0 2.979289 1.243446 -0.438201 8 1 0 2.654457 1.910175 0.368322 9 1 0 3.890447 0.704160 -0.154621 10 1 0 3.097249 1.775212 -1.386554 11 6 0 -1.269956 1.820721 -1.129691 12 1 0 -1.273348 2.917348 -1.193820 13 1 0 -0.325694 1.413337 -1.515197 14 1 0 -2.141742 1.399675 -1.633019 15 6 0 -1.800171 -1.375001 -0.946427 16 1 0 -2.311288 -2.104336 -1.575525 17 6 0 -0.339721 -1.232094 -1.091603 18 1 0 0.034002 -0.918164 -2.069745 19 1 0 -3.511821 -0.615494 0.097060 20 1 0 0.060981 -1.776442 0.938153 21 8 0 2.623821 -1.024268 0.972886 22 8 0 -1.463692 0.220335 1.985471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.969735 0.000000 3 C 4.219807 1.473866 0.000000 4 O 4.466439 2.322886 1.386756 0.000000 5 C 1.493784 2.875530 3.727353 3.913687 0.000000 6 O 2.483051 3.425542 3.871061 3.577896 1.382706 7 C 5.725001 3.658287 2.412506 1.452369 4.930752 8 H 5.683739 3.961844 2.820370 2.068069 4.647654 9 H 6.454269 4.022089 2.590799 2.107215 5.693437 10 H 6.155776 4.330632 3.249691 2.008961 5.469161 11 C 2.875621 3.771806 4.196260 3.529287 2.461075 12 H 3.857810 4.748090 4.966411 4.127728 3.267387 13 H 3.244722 3.239144 3.456555 2.604812 2.901326 14 H 2.544112 4.104913 4.819951 4.280368 2.687202 15 C 1.338587 2.425274 3.793311 4.070348 2.485737 16 H 2.141959 3.251647 4.638637 4.929537 3.497284 17 C 2.417376 1.338044 2.501946 2.745196 2.846314 18 H 3.193297 2.144804 2.831755 2.615246 3.610975 19 H 1.092028 4.017041 5.291287 5.544808 2.178355 20 H 2.941465 1.103074 2.141372 3.232723 2.791337 21 O 5.181681 2.419703 1.205123 2.270180 4.557945 22 O 2.410974 3.170175 3.848739 4.306004 1.207056 6 7 8 9 10 6 O 0.000000 7 C 4.350223 0.000000 8 H 3.962477 1.095683 0.000000 9 H 5.279297 1.096110 1.804331 0.000000 10 H 4.706780 1.093647 1.814901 1.814931 0.000000 11 C 1.444979 4.343672 4.201554 5.369099 4.374989 12 H 1.995870 4.632260 4.345381 5.713398 4.521475 13 H 2.062038 3.480186 3.560307 4.486640 3.444421 14 H 2.115982 5.260889 5.222020 6.249536 5.258212 15 C 3.254522 5.473371 5.688994 6.110074 5.839715 16 H 4.264585 6.363281 6.674837 6.954720 6.658744 17 C 3.286717 4.191784 4.579337 4.745665 4.576423 18 H 3.695240 4.001150 4.561847 4.601282 4.135759 19 H 3.133823 6.773231 6.669000 7.523190 7.183062 20 H 3.685323 4.419343 4.543343 4.691732 5.218949 21 O 4.758605 2.694448 2.996230 2.421379 3.691637 22 O 2.181078 5.163431 4.736019 5.786267 5.881358 11 12 13 14 15 11 C 0.000000 12 H 1.098505 0.000000 13 H 1.098275 1.806483 0.000000 14 H 1.091160 1.802868 1.819918 0.000000 15 C 3.244589 4.331628 3.205060 2.878699 0.000000 16 H 4.085244 5.142016 4.039832 3.508582 1.090383 17 C 3.191625 4.254407 2.679166 3.235215 1.474589 18 H 3.175768 4.145788 2.423386 3.208889 2.198803 19 H 3.530725 4.376997 4.106937 2.988511 2.143702 20 H 4.357402 5.325167 4.042664 4.642266 2.678933 21 O 5.260826 5.951377 4.564221 5.947843 4.835130 22 O 3.507564 4.173488 3.869493 3.865756 3.354749 16 17 18 19 20 16 H 0.000000 17 C 2.209539 0.000000 18 H 2.674256 1.093152 0.000000 19 H 2.540762 3.443157 4.166475 0.000000 20 H 3.471851 2.139343 3.128070 3.849694 0.000000 21 O 5.658290 3.617719 3.997002 6.211302 2.671165 22 O 4.336267 3.583469 4.470351 2.908528 2.721878 21 22 21 O 0.000000 22 O 4.391142 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): 1.3454298 0.6719028 0.6155399 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 427.1343594033 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000156 0.000111 -0.000050 Rot= 1.000000 0.000058 -0.000010 0.000031 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) = -0.204854250852 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=1.46D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.52D-05 Max=7.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.19D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.93D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000590868 0.000275277 -0.000917867 2 6 0.000186654 0.001029954 0.001470941 3 6 0.000893493 -0.000068428 0.000128282 4 8 0.000602929 0.000042646 0.000174214 5 6 -0.001340451 0.000165972 -0.000211794 6 8 -0.001021966 0.000264482 0.000518959 7 6 0.001062118 -0.000392510 -0.000943944 8 1 0.000148006 0.000012197 -0.000098931 9 1 0.000079657 -0.000056024 -0.000094331 10 1 0.000071598 -0.000078831 -0.000104378 11 6 -0.000486827 0.000656295 0.000451115 12 1 0.000046886 0.000050815 0.000071988 13 1 -0.000079969 -0.000008593 0.000023108 14 1 -0.000071588 0.000140492 0.000032156 15 6 0.000350027 -0.000130961 0.000194791 16 1 0.000077194 -0.000030679 0.000000731 17 6 0.000462648 -0.000362537 0.001146981 18 1 0.000078506 -0.000163146 0.000081894 19 1 -0.000056704 0.000041299 -0.000183633 20 1 0.000001658 0.000254107 0.000165371 21 8 0.002548595 -0.001280585 -0.001780908 22 8 -0.002961595 -0.000361243 -0.000124744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961595 RMS 0.000721888 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003709040 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 9.97593 # 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 -2.435677 -0.584796 -0.073763 2 6 0 0.436901 -1.345803 -0.000958 3 6 0 1.781206 -0.762132 0.156929 4 8 0 1.896634 0.316330 -0.707286 5 6 0 -1.716717 0.378058 0.813368 6 8 0 -1.298128 1.590952 0.298387 7 6 0 2.984406 1.241518 -0.442728 8 1 0 2.662997 1.911031 0.362845 9 1 0 3.895036 0.700838 -0.160048 10 1 0 3.101393 1.770712 -1.392649 11 6 0 -1.272256 1.823767 -1.127541 12 1 0 -1.270654 2.920504 -1.189827 13 1 0 -0.330006 1.412660 -1.513887 14 1 0 -2.146032 1.407424 -1.631368 15 6 0 -1.798414 -1.375659 -0.945588 16 1 0 -2.306955 -2.106131 -1.575630 17 6 0 -0.337519 -1.233788 -1.086298 18 1 0 0.038650 -0.927081 -2.065934 19 1 0 -3.515416 -0.613317 0.086943 20 1 0 0.060657 -1.762696 0.948405 21 8 0 2.632893 -1.028885 0.966683 22 8 0 -1.474235 0.219153 1.985131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.972563 0.000000 3 C 4.226910 1.474027 0.000000 4 O 4.470156 2.322155 1.386820 0.000000 5 C 1.493651 2.876264 3.737166 3.920778 0.000000 6 O 2.483223 3.424100 3.878055 3.583649 1.382583 7 C 5.731392 3.657755 2.412859 1.452312 4.942053 8 H 5.693527 3.961669 2.822367 2.067744 4.662067 9 H 6.460513 4.021536 2.590180 2.107351 5.704691 10 H 6.160116 4.330011 3.249521 2.009079 5.479068 11 C 2.874921 3.773139 4.202424 3.534239 2.460640 12 H 3.858758 4.746634 4.968844 4.128715 3.267384 13 H 3.240006 3.238244 3.461006 2.609688 2.899912 14 H 2.545382 4.112182 4.829925 4.288072 2.687126 15 C 1.338524 2.426901 3.795476 4.070994 2.485181 16 H 2.141642 3.253680 4.639090 4.928742 3.496697 17 C 2.418405 1.337997 2.501413 2.745534 2.847624 18 H 3.195026 2.144308 2.829280 2.616123 3.615948 19 H 1.092006 4.020581 5.299175 5.548453 2.178494 20 H 2.943460 1.103018 2.141927 3.230243 2.785699 21 O 5.193279 2.420568 1.205085 2.270210 4.574068 22 O 2.410342 3.169555 3.860459 4.315242 1.207094 6 7 8 9 10 6 O 0.000000 7 C 4.360212 0.000000 8 H 3.974558 1.095673 0.000000 9 H 5.288801 1.096125 1.804412 0.000000 10 H 4.716747 1.093656 1.814839 1.814885 0.000000 11 C 1.445040 4.350535 4.208929 5.375679 4.381998 12 H 1.995807 4.634942 4.347809 5.715918 4.525257 13 H 2.062374 3.487406 3.567712 4.493390 3.452159 14 H 2.115793 5.268945 5.230418 6.257680 5.265400 15 C 3.255541 5.475203 5.693726 6.110997 5.840174 16 H 4.265923 6.363075 6.678001 6.953247 6.656848 17 C 3.289267 4.192434 4.581812 4.745023 4.576788 18 H 3.703711 4.001886 4.565199 4.599374 4.136641 19 H 3.133669 6.780018 6.679914 7.530127 7.187138 20 H 3.676380 4.416883 4.539970 4.690430 5.216473 21 O 4.771068 2.695316 3.001438 2.419601 3.691028 22 O 2.181273 5.178727 4.755098 5.801973 5.895177 11 12 13 14 15 11 C 0.000000 12 H 1.098506 0.000000 13 H 1.098229 1.806496 0.000000 14 H 1.091178 1.802959 1.819830 0.000000 15 C 3.247503 4.335344 3.202173 2.887332 0.000000 16 H 4.088457 5.146827 4.036587 3.517679 1.090484 17 C 3.197511 4.259061 2.680779 3.247125 1.474496 18 H 3.188451 4.157613 2.432088 3.226700 2.197999 19 H 3.527905 4.376870 4.100497 2.985163 2.143685 20 H 4.353036 5.317592 4.037126 4.644821 2.682005 21 O 5.270065 5.957004 4.570902 5.960168 4.838751 22 O 3.507750 4.173620 3.869994 3.865536 3.352258 16 17 18 19 20 16 H 0.000000 17 C 2.208870 0.000000 18 H 2.670659 1.093279 0.000000 19 H 2.540280 3.443909 4.167099 0.000000 20 H 3.477684 2.139697 3.128094 3.853763 0.000000 21 O 5.659144 3.616637 3.992146 6.224817 2.674923 22 O 4.333519 3.582853 4.473678 2.909045 2.712641 21 22 21 O 0.000000 22 O 4.411728 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): 1.3466109 0.6699031 0.6134001 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 426.9657243805 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000170 0.000098 -0.000059 Rot= 1.000000 0.000059 -0.000012 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) = -0.205136656172 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.46D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.48D-05 Max=7.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.43D-06 Max=2.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.19D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.93D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000531814 0.000238274 -0.000873045 2 6 0.000192249 0.001002691 0.001399073 3 6 0.000862931 -0.000063078 0.000126599 4 8 0.000563932 0.000080916 0.000217436 5 6 -0.001302378 0.000160307 -0.000189537 6 8 -0.001050266 0.000268696 0.000512190 7 6 0.001071843 -0.000411672 -0.000948073 8 1 0.000153267 0.000011648 -0.000099923 9 1 0.000078799 -0.000060589 -0.000096079 10 1 0.000072022 -0.000081841 -0.000105000 11 6 -0.000476646 0.000620480 0.000442417 12 1 0.000047467 0.000047005 0.000069109 13 1 -0.000078717 -0.000011541 0.000024589 14 1 -0.000069361 0.000136504 0.000031155 15 6 0.000367761 -0.000122975 0.000176227 16 1 0.000076562 -0.000028528 -0.000000686 17 6 0.000470952 -0.000344754 0.001086440 18 1 0.000078126 -0.000158118 0.000078814 19 1 -0.000050928 0.000034500 -0.000175268 20 1 0.000002377 0.000246338 0.000155691 21 8 0.002439505 -0.001269151 -0.001742234 22 8 -0.002917681 -0.000295113 -0.000089892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917681 RMS 0.000703304 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 = 0.000000004 at pt 24 Maximum DWI gradient std dev = 0.003789306 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 10.15096 # 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 -2.438177 -0.583669 -0.077902 2 6 0 0.437873 -1.340945 0.005739 3 6 0 1.785264 -0.762367 0.157398 4 8 0 1.898630 0.316692 -0.706432 5 6 0 -1.723023 0.378842 0.812451 6 8 0 -1.302040 1.591955 0.300258 7 6 0 2.989705 1.239449 -0.447386 8 1 0 2.672043 1.911900 0.357211 9 1 0 3.899715 0.697173 -0.165707 10 1 0 3.105678 1.765944 -1.398943 11 6 0 -1.274567 1.826720 -1.125378 12 1 0 -1.267864 2.923539 -1.185897 13 1 0 -0.334347 1.411803 -1.512463 14 1 0 -2.150311 1.415136 -1.629739 15 6 0 -1.796535 -1.376296 -0.944807 16 1 0 -2.302546 -2.107852 -1.575804 17 6 0 -0.335228 -1.235436 -1.081137 18 1 0 0.043387 -0.935930 -2.062194 19 1 0 -3.518766 -0.611463 0.077030 20 1 0 0.060381 -1.749028 0.958360 21 8 0 2.641812 -1.033577 0.960458 22 8 0 -1.484891 0.218169 1.984903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.975253 0.000000 3 C 4.233763 1.474182 0.000000 4 O 4.473656 2.321370 1.386875 0.000000 5 C 1.493520 2.877138 3.746936 3.927752 0.000000 6 O 2.483375 3.422855 3.885188 3.589430 1.382465 7 C 5.737786 3.657267 2.413236 1.452250 4.953548 8 H 5.703643 3.961824 2.824537 2.067412 4.676978 9 H 6.466617 4.020904 2.589509 2.107484 5.716057 10 H 6.164427 4.329327 3.249314 2.009195 5.489141 11 C 2.874225 3.774385 4.208497 3.539051 2.460212 12 H 3.859766 4.745035 4.971110 4.129434 3.267422 13 H 3.235116 3.237110 3.465285 2.614410 2.898388 14 H 2.546819 4.119402 4.839848 4.295695 2.687150 15 C 1.338464 2.428450 3.797505 4.071520 2.484727 16 H 2.141317 3.255660 4.639451 4.927891 3.496178 17 C 2.419437 1.337953 2.500849 2.745838 2.849130 18 H 3.196820 2.143829 2.826808 2.617075 3.621106 19 H 1.091993 4.023956 5.306785 5.551889 2.178587 20 H 2.945283 1.102959 2.142490 3.227676 2.780225 21 O 5.204507 2.421427 1.205046 2.270257 4.590056 22 O 2.409744 3.169376 3.872355 4.324489 1.207131 6 7 8 9 10 6 O 0.000000 7 C 4.370618 0.000000 8 H 3.987348 1.095662 0.000000 9 H 5.298680 1.096141 1.804489 0.000000 10 H 4.727106 1.093667 1.814778 1.814837 0.000000 11 C 1.445098 4.357588 4.216760 5.382382 4.389200 12 H 1.995731 4.637720 4.350571 5.718510 4.529160 13 H 2.062727 3.494769 3.575494 4.500191 3.460068 14 H 2.115589 5.277176 5.239260 6.265913 5.272737 15 C 3.256566 5.477010 5.698743 6.111753 5.840514 16 H 4.267223 6.362835 6.681429 6.951588 6.654807 17 C 3.291977 4.193075 4.584567 4.744231 4.577020 18 H 3.712351 4.002583 4.568752 4.597277 4.137348 19 H 3.133489 6.786832 6.691187 7.536930 7.191232 20 H 3.667623 4.414528 4.537021 4.689127 5.213994 21 O 4.783644 2.696239 3.006769 2.417863 3.690428 22 O 2.181456 5.194328 4.774747 5.817950 5.909259 11 12 13 14 15 11 C 0.000000 12 H 1.098507 0.000000 13 H 1.098183 1.806501 0.000000 14 H 1.091196 1.803049 1.819750 0.000000 15 C 3.250287 4.338916 3.199019 2.895925 0.000000 16 H 4.091514 5.151455 4.033087 3.526689 1.090587 17 C 3.203298 4.263550 2.682148 3.258991 1.474397 18 H 3.201072 4.169265 2.440643 3.244509 2.197223 19 H 3.525188 4.376960 4.093974 2.982086 2.143642 20 H 4.348566 5.309892 4.031331 4.647295 2.684978 21 O 5.279208 5.962480 4.577416 5.972416 4.842149 22 O 3.507922 4.173739 3.870411 3.865378 3.350021 16 17 18 19 20 16 H 0.000000 17 C 2.208200 0.000000 18 H 2.667092 1.093401 0.000000 19 H 2.539731 3.444649 4.167792 0.000000 20 H 3.483413 2.140054 3.128124 3.857602 0.000000 21 O 5.659803 3.615470 3.987201 6.237896 2.678742 22 O 4.331001 3.582638 4.477340 2.909453 2.703983 21 22 21 O 0.000000 22 O 4.432384 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): 1.3477636 0.6678963 0.6112744 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 426.7963709845 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000183 0.000086 -0.000067 Rot= 1.000000 0.000060 -0.000013 0.000033 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) = -0.205411849867 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=1.46D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.43D-05 Max=7.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.84D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.19D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000479849 0.000204445 -0.000829993 2 6 0.000197903 0.000975658 0.001330645 3 6 0.000834374 -0.000057515 0.000123836 4 8 0.000532245 0.000115921 0.000255197 5 6 -0.001266915 0.000154688 -0.000169289 6 8 -0.001075067 0.000271669 0.000504354 7 6 0.001080742 -0.000429061 -0.000948774 8 1 0.000157938 0.000010803 -0.000100558 9 1 0.000077964 -0.000064702 -0.000097413 10 1 0.000072404 -0.000084347 -0.000105130 11 6 -0.000466558 0.000586314 0.000433187 12 1 0.000047664 0.000043384 0.000066320 13 1 -0.000077328 -0.000014030 0.000025943 14 1 -0.000067041 0.000132389 0.000030037 15 6 0.000381812 -0.000115984 0.000161045 16 1 0.000075853 -0.000026694 -0.000001730 17 6 0.000476095 -0.000325712 0.001031036 18 1 0.000077356 -0.000152627 0.000076002 19 1 -0.000045813 0.000028301 -0.000167286 20 1 0.000003268 0.000238410 0.000146557 21 8 0.002335208 -0.001254883 -0.001704259 22 8 -0.002872254 -0.000236428 -0.000059728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872254 RMS 0.000685702 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 = 0.000000003 at pt 24 Maximum DWI gradient std dev = 0.003859463 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 10.32598 # 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 -2.440496 -0.582680 -0.081938 2 6 0 0.438899 -1.336097 0.012273 3 6 0 1.789283 -0.762580 0.157863 4 8 0 1.900567 0.317187 -0.705424 5 6 0 -1.729318 0.379619 0.811606 6 8 0 -1.306140 1.592991 0.302146 7 6 0 2.995185 1.237245 -0.452159 8 1 0 2.681576 1.912767 0.351440 9 1 0 3.904483 0.693178 -0.171578 10 1 0 3.110102 1.760926 -1.405408 11 6 0 -1.276887 1.829581 -1.123207 12 1 0 -1.265001 2.926450 -1.182033 13 1 0 -0.338704 1.410785 -1.510927 14 1 0 -2.154564 1.422796 -1.628139 15 6 0 -1.794548 -1.376913 -0.944071 16 1 0 -2.298067 -2.109512 -1.576031 17 6 0 -0.332859 -1.237028 -1.076111 18 1 0 0.048189 -0.944674 -2.058513 19 1 0 -3.521891 -0.609919 0.067323 20 1 0 0.060167 -1.735466 0.968017 21 8 0 2.650574 -1.038331 0.954216 22 8 0 -1.495644 0.217369 1.984776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.977823 0.000000 3 C 4.240389 1.474332 0.000000 4 O 4.476977 2.320541 1.386920 0.000000 5 C 1.493391 2.878156 3.756668 3.934634 0.000000 6 O 2.483511 3.421805 3.892451 3.595253 1.382353 7 C 5.744198 3.656827 2.413633 1.452183 4.965234 8 H 5.714078 3.962291 2.826860 2.067078 4.692363 9 H 6.472604 4.020202 2.588790 2.107614 5.727537 10 H 6.168728 4.328591 3.249071 2.009312 5.499377 11 C 2.873539 3.775547 4.214480 3.543740 2.459793 12 H 3.860827 4.743306 4.973220 4.129918 3.267496 13 H 3.230083 3.235764 3.469396 2.618993 2.896769 14 H 2.548416 4.126559 4.849701 4.303238 2.687268 15 C 1.338405 2.429927 3.799409 4.071953 2.484364 16 H 2.140985 3.257585 4.639725 4.927002 3.495720 17 C 2.420472 1.337911 2.500256 2.746122 2.850811 18 H 3.198662 2.143366 2.824339 2.618100 3.626412 19 H 1.091988 4.027186 5.314139 5.555153 2.178638 20 H 2.946971 1.102896 2.143058 3.225037 2.774943 21 O 5.215384 2.422277 1.205005 2.270319 4.605907 22 O 2.409176 3.169619 3.884412 4.333750 1.207168 6 7 8 9 10 6 O 0.000000 7 C 4.381429 0.000000 8 H 4.000820 1.095651 0.000000 9 H 5.308923 1.096156 1.804563 0.000000 10 H 4.737841 1.093678 1.814719 1.814790 0.000000 11 C 1.445151 4.364833 4.225036 5.389212 4.396593 12 H 1.995643 4.640615 4.353683 5.721196 4.533197 13 H 2.063096 3.502273 3.583641 4.507045 3.468140 14 H 2.115369 5.285572 5.248528 6.274230 5.280213 15 C 3.257595 5.478808 5.704036 6.112362 5.840758 16 H 4.268488 6.362576 6.685111 6.949761 6.652645 17 C 3.294825 4.193712 4.587584 4.743305 4.577133 18 H 3.721110 4.003239 4.572479 4.595006 4.137890 19 H 3.133290 6.793685 6.702810 7.543618 7.195358 20 H 3.659072 4.412283 4.534485 4.687830 5.211526 21 O 4.796315 2.697201 3.012189 2.416159 3.689828 22 O 2.181626 5.210215 4.794927 5.834178 5.923581 11 12 13 14 15 11 C 0.000000 12 H 1.098510 0.000000 13 H 1.098137 1.806499 0.000000 14 H 1.091213 1.803139 1.819679 0.000000 15 C 3.252947 4.342347 3.195632 2.904467 0.000000 16 H 4.094424 5.155906 4.029371 3.535605 1.090690 17 C 3.208971 4.267863 2.683284 3.270781 1.474292 18 H 3.213583 4.180704 2.449025 3.262247 2.196472 19 H 3.522579 4.377254 4.087395 2.979279 2.143575 20 H 4.344018 5.302098 4.025315 4.649696 2.687863 21 O 5.288247 5.967812 4.583763 5.984568 4.845332 22 O 3.508082 4.173846 3.870748 3.865279 3.348018 16 17 18 19 20 16 H 0.000000 17 C 2.207530 0.000000 18 H 2.663560 1.093518 0.000000 19 H 2.539122 3.445378 4.168539 0.000000 20 H 3.489033 2.140413 3.128158 3.861249 0.000000 21 O 5.660267 3.614219 3.982174 6.250556 2.682610 22 O 4.328695 3.582787 4.481289 2.909761 2.695907 21 22 21 O 0.000000 22 O 4.453085 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): 1.3488947 0.6658820 0.6091617 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 426.6263347932 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000196 0.000074 -0.000074 Rot= 1.000000 0.000061 -0.000014 0.000034 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) = -0.205680181630 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=1.46D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=7.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.83D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000434204 0.000173527 -0.000788620 2 6 0.000203467 0.000949077 0.001265545 3 6 0.000807613 -0.000051756 0.000120102 4 8 0.000507169 0.000147701 0.000287856 5 6 -0.001233785 0.000149075 -0.000150893 6 8 -0.001096488 0.000273426 0.000495580 7 6 0.001088680 -0.000444807 -0.000946423 8 1 0.000162040 0.000009695 -0.000100863 9 1 0.000077143 -0.000068383 -0.000098375 10 1 0.000072725 -0.000086386 -0.000104824 11 6 -0.000456666 0.000553756 0.000423534 12 1 0.000047473 0.000039962 0.000063628 13 1 -0.000075810 -0.000016072 0.000027174 14 1 -0.000064653 0.000128146 0.000028816 15 6 0.000392582 -0.000109784 0.000148814 16 1 0.000075077 -0.000025132 -0.000002453 17 6 0.000478444 -0.000305637 0.000980222 18 1 0.000076260 -0.000146775 0.000073406 19 1 -0.000041284 0.000022645 -0.000159655 20 1 0.000004272 0.000230405 0.000137976 21 8 0.002235487 -0.001238182 -0.001666825 22 8 -0.002825543 -0.000184499 -0.000033723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825543 RMS 0.000668937 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 = 0.000000003 at pt 24 Maximum DWI gradient std dev = 0.003917583 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 10.50101 # 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 -2.442652 -0.581821 -0.085870 2 6 0 0.439979 -1.331263 0.018643 3 6 0 1.793267 -0.762769 0.158322 4 8 0 1.902464 0.317810 -0.704276 5 6 0 -1.735605 0.380388 0.810830 6 8 0 -1.310419 1.594057 0.304045 7 6 0 3.000843 1.234909 -0.457033 8 1 0 2.691574 1.913614 0.345549 9 1 0 3.909341 0.688864 -0.177645 10 1 0 3.114664 1.755680 -1.412020 11 6 0 -1.279215 1.832349 -1.121032 12 1 0 -1.262087 2.929238 -1.178236 13 1 0 -0.343068 1.409626 -1.509283 14 1 0 -2.158780 1.430383 -1.626576 15 6 0 -1.792465 -1.377513 -0.943370 16 1 0 -2.293523 -2.111121 -1.576295 17 6 0 -0.330425 -1.238554 -1.071210 18 1 0 0.053034 -0.953279 -2.054880 19 1 0 -3.524812 -0.608671 0.057825 20 1 0 0.060026 -1.722032 0.977376 21 8 0 2.659180 -1.043137 0.947960 22 8 0 -1.506484 0.216738 1.984740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.980294 0.000000 3 C 4.246809 1.474478 0.000000 4 O 4.480155 2.319680 1.386957 0.000000 5 C 1.493262 2.879319 3.766366 3.941447 0.000000 6 O 2.483632 3.420943 3.899838 3.601130 1.382246 7 C 5.750643 3.656437 2.414046 1.452114 4.977109 8 H 5.724822 3.963051 2.829317 2.066741 4.708203 9 H 6.478494 4.019443 2.588027 2.107743 5.739134 10 H 6.173033 4.327811 3.248791 2.009428 5.509772 11 C 2.872866 3.776630 4.220371 3.548322 2.459385 12 H 3.861933 4.741458 4.975188 4.130203 3.267604 13 H 3.224937 3.234223 3.473347 2.623455 2.895067 14 H 2.550161 4.133641 4.859471 4.310702 2.687473 15 C 1.338348 2.431341 3.801199 4.072319 2.484083 16 H 2.140646 3.259454 4.639914 4.926096 3.495319 17 C 2.421506 1.337871 2.499638 2.746398 2.852644 18 H 3.200536 2.142918 2.821873 2.619196 3.631830 19 H 1.091989 4.030291 5.321261 5.558281 2.178651 20 H 2.948554 1.102830 2.143633 3.222342 2.769873 21 O 5.225926 2.423117 1.204964 2.270392 4.621619 22 O 2.408637 3.170262 3.896614 4.343034 1.207205 6 7 8 9 10 6 O 0.000000 7 C 4.392631 0.000000 8 H 4.014946 1.095640 0.000000 9 H 5.319521 1.096172 1.804633 0.000000 10 H 4.748933 1.093690 1.814662 1.814742 0.000000 11 C 1.445200 4.372267 4.233749 5.396170 4.404171 12 H 1.995545 4.643647 4.357161 5.723996 4.537383 13 H 2.063478 3.509914 3.592139 4.513950 3.476367 14 H 2.115137 5.294124 5.258205 6.282623 5.287822 15 C 3.258626 5.480608 5.709591 6.112843 5.840928 16 H 4.269721 6.362308 6.689033 6.947781 6.650384 17 C 3.297787 4.194351 4.590844 4.742259 4.577142 18 H 3.729941 4.003855 4.576355 4.592576 4.138273 19 H 3.133077 6.800591 6.714772 7.550211 7.199530 20 H 3.650745 4.410151 4.532347 4.686547 5.209079 21 O 4.809068 2.698190 3.017669 2.414481 3.689220 22 O 2.181785 5.226368 4.815602 5.850639 5.938125 11 12 13 14 15 11 C 0.000000 12 H 1.098513 0.000000 13 H 1.098090 1.806490 0.000000 14 H 1.091231 1.803228 1.819614 0.000000 15 C 3.255488 4.345637 3.192045 2.912943 0.000000 16 H 4.097198 5.160186 4.025472 3.544423 1.090795 17 C 3.214518 4.271995 2.684200 3.282459 1.474182 18 H 3.225939 4.191896 2.457213 3.279850 2.195744 19 H 3.520083 4.377735 4.080790 2.976741 2.143487 20 H 4.339413 5.294238 4.019110 4.652030 2.690666 21 O 5.297178 5.973006 4.589944 5.996605 4.848307 22 O 3.508229 4.173943 3.871010 3.865233 3.346229 16 17 18 19 20 16 H 0.000000 17 C 2.206861 0.000000 18 H 2.660069 1.093632 0.000000 19 H 2.538460 3.446096 4.169324 0.000000 20 H 3.494541 2.140773 3.128195 3.864740 0.000000 21 O 5.660540 3.612890 3.977074 6.262816 2.686515 22 O 4.326584 3.583269 4.485484 2.909974 2.688412 21 22 21 O 0.000000 22 O 4.473807 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): 1.3500108 0.6638599 0.6070605 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 426.4556436743 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000208 0.000062 -0.000081 Rot= 1.000000 0.000062 -0.000016 0.000035 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) = -0.205941950545 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=7.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.18D-07 Max=9.80D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000394183 0.000145241 -0.000748861 2 6 0.000208824 0.000923131 0.001203662 3 6 0.000782493 -0.000045897 0.000115618 4 8 0.000488013 0.000176354 0.000315728 5 6 -0.001202701 0.000143477 -0.000134144 6 8 -0.001114664 0.000273995 0.000485986 7 6 0.001095568 -0.000459004 -0.000941376 8 1 0.000165595 0.000008356 -0.000100867 9 1 0.000076327 -0.000071656 -0.000099006 10 1 0.000072977 -0.000087987 -0.000104136 11 6 -0.000447070 0.000522754 0.000413566 12 1 0.000046896 0.000036744 0.000061035 13 1 -0.000074166 -0.000017688 0.000028288 14 1 -0.000062218 0.000123776 0.000027510 15 6 0.000400437 -0.000104215 0.000139129 16 1 0.000074237 -0.000023798 -0.000002900 17 6 0.000478367 -0.000284736 0.000933477 18 1 0.000074893 -0.000140659 0.000070991 19 1 -0.000037277 0.000017479 -0.000152355 20 1 0.000005354 0.000222408 0.000129916 21 8 0.002140057 -0.001219408 -0.001629851 22 8 -0.002777759 -0.000138668 -0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777759 RMS 0.000652884 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.003965247 at pt 36 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 10.67604 # 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 -2.444663 -0.581087 -0.089696 2 6 0 0.441113 -1.326445 0.024853 3 6 0 1.797219 -0.762933 0.158768 4 8 0 1.904338 0.318553 -0.702998 5 6 0 -1.741887 0.381148 0.810118 6 8 0 -1.314871 1.595149 0.305953 7 6 0 3.006677 1.232444 -0.461996 8 1 0 2.702019 1.914426 0.339555 9 1 0 3.914290 0.684246 -0.183891 10 1 0 3.119359 1.750224 -1.418756 11 6 0 -1.281550 1.835025 -1.118858 12 1 0 -1.259147 2.931903 -1.174507 13 1 0 -0.347431 1.408349 -1.507533 14 1 0 -2.162948 1.437881 -1.625058 15 6 0 -1.790298 -1.378097 -0.942696 16 1 0 -2.288920 -2.112689 -1.576583 17 6 0 -0.327937 -1.240006 -1.066424 18 1 0 0.057902 -0.961718 -2.051286 19 1 0 -3.527548 -0.607704 0.048534 20 1 0 0.059966 -1.708741 0.986443 21 8 0 2.667628 -1.047984 0.941695 22 8 0 -1.517400 0.216261 1.984786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.982681 0.000000 3 C 4.253041 1.474619 0.000000 4 O 4.483224 2.318796 1.386985 0.000000 5 C 1.493135 2.880626 3.776036 3.948214 0.000000 6 O 2.483741 3.420265 3.907341 3.607074 1.382145 7 C 5.757134 3.656097 2.414469 1.452043 4.989172 8 H 5.735867 3.964086 2.831889 2.066403 4.724476 9 H 6.484306 4.018633 2.587225 2.107869 5.750849 10 H 6.177358 4.326997 3.248476 2.009544 5.520323 11 C 2.872211 3.777636 4.226172 3.552817 2.458986 12 H 3.863076 4.739502 4.977028 4.130322 3.267740 13 H 3.219705 3.232508 3.477146 2.627811 2.893295 14 H 2.552044 4.140633 4.869141 4.318090 2.687761 15 C 1.338293 2.432697 3.802884 4.072641 2.483876 16 H 2.140303 3.261266 4.640023 4.925190 3.494969 17 C 2.422540 1.337832 2.498996 2.746677 2.854611 18 H 3.202428 2.142482 2.819411 2.620362 3.637329 19 H 1.091997 4.033289 5.328170 5.561307 2.178629 20 H 2.950058 1.102760 2.144213 3.219603 2.765032 21 O 5.236150 2.423944 1.204923 2.270474 4.637192 22 O 2.408123 3.171287 3.908947 4.352349 1.207240 6 7 8 9 10 6 O 0.000000 7 C 4.404211 0.000000 8 H 4.029698 1.095628 0.000000 9 H 5.330461 1.096187 1.804700 0.000000 10 H 4.760364 1.093702 1.814606 1.814695 0.000000 11 C 1.445246 4.379893 4.242888 5.403260 4.411931 12 H 1.995439 4.646836 4.361019 5.726931 4.541734 13 H 2.063872 3.517688 3.600971 4.520909 3.484737 14 H 2.114893 5.302823 5.268273 6.291085 5.295554 15 C 3.259655 5.482422 5.715399 6.113213 5.841041 16 H 4.270922 6.362040 6.693184 6.945664 6.648044 17 C 3.300842 4.194995 4.594328 4.741108 4.577058 18 H 3.738803 4.004430 4.580358 4.589999 4.138507 19 H 3.132853 6.807560 6.727060 7.556727 7.203759 20 H 3.642655 4.408134 4.530590 4.685284 5.206661 21 O 4.821889 2.699194 3.023181 2.412827 3.688598 22 O 2.181933 5.242770 4.836739 5.867319 5.952872 11 12 13 14 15 11 C 0.000000 12 H 1.098517 0.000000 13 H 1.098044 1.806475 0.000000 14 H 1.091249 1.803317 1.819557 0.000000 15 C 3.257915 4.348788 3.188289 2.921338 0.000000 16 H 4.099847 5.164301 4.021424 3.553134 1.090900 17 C 3.219929 4.275939 2.684910 3.293996 1.474068 18 H 3.238105 4.202814 2.465193 3.297259 2.195037 19 H 3.517703 4.378389 4.074183 2.974469 2.143381 20 H 4.334770 5.286335 4.012747 4.654300 2.693395 21 O 5.305999 5.978074 4.595962 6.008511 4.851082 22 O 3.508365 4.174032 3.871201 3.865238 3.344638 16 17 18 19 20 16 H 0.000000 17 C 2.206194 0.000000 18 H 2.656624 1.093741 0.000000 19 H 2.537752 3.446803 4.170135 0.000000 20 H 3.499934 2.141132 3.128234 3.868102 0.000000 21 O 5.660626 3.611485 3.971907 6.274694 2.690447 22 O 4.324651 3.584051 4.489888 2.910101 2.681493 21 22 21 O 0.000000 22 O 4.494532 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): 1.3511182 0.6618295 0.6049698 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 426.2843196805 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000220 0.000051 -0.000087 Rot= 1.000000 0.000062 -0.000017 0.000035 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) = -0.206197413462 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=7.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.81D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.17D-07 Max=9.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000359135 0.000119347 -0.000710641 2 6 0.000213880 0.000897968 0.001144877 3 6 0.000758834 -0.000039980 0.000110516 4 8 0.000474118 0.000201978 0.000339154 5 6 -0.001173404 0.000137902 -0.000118896 6 8 -0.001129745 0.000273425 0.000475696 7 6 0.001101337 -0.000471743 -0.000933968 8 1 0.000168628 0.000006820 -0.000100594 9 1 0.000075508 -0.000074544 -0.000099341 10 1 0.000073152 -0.000089184 -0.000103115 11 6 -0.000437845 0.000493248 0.000403376 12 1 0.000045945 0.000033734 0.000058546 13 1 -0.000072406 -0.000018901 0.000029289 14 1 -0.000059759 0.000119283 0.000026132 15 6 0.000405723 -0.000099130 0.000131613 16 1 0.000073340 -0.000022656 -0.000003114 17 6 0.000476196 -0.000263217 0.000890319 18 1 0.000073304 -0.000134363 0.000068710 19 1 -0.000033732 0.000012753 -0.000145361 20 1 0.000006476 0.000214486 0.000122354 21 8 0.002048673 -0.001198905 -0.001593222 22 8 -0.002729086 -0.000098322 0.000007672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729086 RMS 0.000637442 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 = 0.000000003 at pt 16 Maximum DWI gradient std dev = 0.004007444 at pt 36 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 10.85107 # 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 -2.446544 -0.580471 -0.093415 2 6 0 0.442301 -1.321643 0.030904 3 6 0 1.801141 -0.763069 0.159199 4 8 0 1.906207 0.319411 -0.701604 5 6 0 -1.748168 0.381897 0.809466 6 8 0 -1.319486 1.596263 0.307865 7 6 0 3.012683 1.229853 -0.467034 8 1 0 2.712891 1.915188 0.333475 9 1 0 3.919330 0.679335 -0.190302 10 1 0 3.124186 1.744577 -1.425596 11 6 0 -1.283894 1.837610 -1.116686 12 1 0 -1.256207 2.934447 -1.170847 13 1 0 -0.351781 1.406974 -1.505680 14 1 0 -2.167058 1.445271 -1.623591 15 6 0 -1.788056 -1.378667 -0.942037 16 1 0 -2.284262 -2.114224 -1.576882 17 6 0 -0.325403 -1.241375 -1.061746 18 1 0 0.062776 -0.969964 -2.047725 19 1 0 -3.530117 -0.607008 0.039452 20 1 0 0.059993 -1.695607 0.995223 21 8 0 2.675918 -1.052863 0.935424 22 8 0 -1.528383 0.215927 1.984907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.984999 0.000000 3 C 4.259106 1.474758 0.000000 4 O 4.486215 2.317897 1.387005 0.000000 5 C 1.493009 2.882076 3.785682 3.954959 0.000000 6 O 2.483839 3.419763 3.914953 3.613098 1.382048 7 C 5.763682 3.655810 2.414900 1.451971 5.001419 8 H 5.747202 3.965376 2.834558 2.066067 4.741160 9 H 6.490058 4.017783 2.586389 2.107994 5.762685 10 H 6.181715 4.326154 3.248125 2.009661 5.531025 11 C 2.871577 3.778570 4.231885 3.557242 2.458600 12 H 3.864248 4.737450 4.978757 4.130311 3.267901 13 H 3.214415 3.230636 3.480802 2.632080 2.891467 14 H 2.554052 4.147520 4.878699 4.325403 2.688123 15 C 1.338239 2.434001 3.804473 4.072942 2.483736 16 H 2.139955 3.263021 4.640056 4.924300 3.494664 17 C 2.423571 1.337795 2.498334 2.746969 2.856695 18 H 3.204329 2.142059 2.816954 2.621596 3.642882 19 H 1.092010 4.036196 5.334885 5.564264 2.178576 20 H 2.951506 1.102687 2.144798 3.216834 2.760430 21 O 5.246074 2.424757 1.204882 2.270562 4.652628 22 O 2.407632 3.172672 3.921399 4.361704 1.207274 6 7 8 9 10 6 O 0.000000 7 C 4.416154 0.000000 8 H 4.045051 1.095616 0.000000 9 H 5.341734 1.096202 1.804763 0.000000 10 H 4.772117 1.093715 1.814553 1.814648 0.000000 11 C 1.445289 4.387710 4.252444 5.410484 4.419870 12 H 1.995327 4.650206 4.365274 5.730024 4.546265 13 H 2.064274 3.525589 3.610124 4.527921 3.493242 14 H 2.114639 5.311662 5.278716 6.299611 5.303400 15 C 3.260678 5.484260 5.721446 6.113488 5.841114 16 H 4.272093 6.361780 6.697550 6.943424 6.645642 17 C 3.303971 4.195649 4.598018 4.739863 4.576895 18 H 3.747662 4.004963 4.584466 4.587289 4.138600 19 H 3.132624 6.814603 6.739664 7.563182 7.208055 20 H 3.634808 4.406233 4.529196 4.684048 5.204278 21 O 4.834765 2.700203 3.028702 2.411191 3.687958 22 O 2.182071 5.259406 4.858304 5.884204 5.967805 11 12 13 14 15 11 C 0.000000 12 H 1.098522 0.000000 13 H 1.097998 1.806453 0.000000 14 H 1.091266 1.803406 1.819505 0.000000 15 C 3.260233 4.351801 3.184396 2.929639 0.000000 16 H 4.102379 5.168253 4.017261 3.561730 1.091005 17 C 3.225193 4.279695 2.685428 3.305363 1.473951 18 H 3.250051 4.213438 2.472954 3.314424 2.194348 19 H 3.515441 4.379200 4.067600 2.972456 2.143258 20 H 4.330105 5.278412 4.006255 4.656507 2.696055 21 O 5.314707 5.983028 4.601821 6.020270 4.853667 22 O 3.508491 4.174112 3.871328 3.865288 3.343226 16 17 18 19 20 16 H 0.000000 17 C 2.205529 0.000000 18 H 2.653227 1.093848 0.000000 19 H 2.537004 3.447498 4.170962 0.000000 20 H 3.505210 2.141489 3.128274 3.871360 0.000000 21 O 5.660527 3.610008 3.966682 6.286209 2.694394 22 O 4.322881 3.585106 4.494468 2.910146 2.675140 21 22 21 O 0.000000 22 O 4.515240 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): 1.3522224 0.6597903 0.6028884 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 426.1123804249 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000230 0.000040 -0.000092 Rot= 1.000000 0.000062 -0.000018 0.000036 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) = -0.206446792417 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=7.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.17D-07 Max=9.45D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000328466 0.000095621 -0.000673892 2 6 0.000218554 0.000873699 0.001089035 3 6 0.000736493 -0.000034059 0.000104947 4 8 0.000464859 0.000224698 0.000358458 5 6 -0.001145663 0.000132344 -0.000104979 6 8 -0.001141879 0.000271781 0.000464823 7 6 0.001105937 -0.000483110 -0.000924509 8 1 0.000171162 0.000005118 -0.000100072 9 1 0.000074681 -0.000077069 -0.000099416 10 1 0.000073244 -0.000090008 -0.000101807 11 6 -0.000429052 0.000465175 0.000393044 12 1 0.000044637 0.000030934 0.000056158 13 1 -0.000070539 -0.000019738 0.000030182 14 1 -0.000057296 0.000114677 0.000024701 15 6 0.000408761 -0.000094410 0.000125920 16 1 0.000072389 -0.000021671 -0.000003132 17 6 0.000472239 -0.000241271 0.000850317 18 1 0.000071538 -0.000127963 0.000066542 19 1 -0.000030594 0.000008425 -0.000138653 20 1 0.000007608 0.000206695 0.000115262 21 8 0.001961079 -0.001176978 -0.001556858 22 8 -0.002679693 -0.000062890 0.000023928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679693 RMS 0.000622522 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004044183 at pt 36 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.02610 # 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 -2.448313 -0.579970 -0.097027 2 6 0 0.443541 -1.316857 0.036799 3 6 0 1.805035 -0.763177 0.159612 4 8 0 1.908088 0.320375 -0.700105 5 6 0 -1.754451 0.382634 0.808872 6 8 0 -1.324258 1.597394 0.309777 7 6 0 3.018860 1.227142 -0.472138 8 1 0 2.724172 1.915885 0.327323 9 1 0 3.924460 0.674144 -0.196864 10 1 0 3.129141 1.738758 -1.432518 11 6 0 -1.286248 1.840106 -1.114519 12 1 0 -1.253290 2.936872 -1.167253 13 1 0 -0.356112 1.405522 -1.503727 14 1 0 -2.171102 1.452537 -1.622182 15 6 0 -1.785751 -1.379224 -0.941389 16 1 0 -2.279556 -2.115733 -1.577182 17 6 0 -0.322834 -1.242655 -1.057168 18 1 0 0.067641 -0.977998 -2.044192 19 1 0 -3.532534 -0.606571 0.030579 20 1 0 0.060112 -1.682637 1.003722 21 8 0 2.684053 -1.057768 0.929150 22 8 0 -1.539425 0.215723 1.985093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.987261 0.000000 3 C 4.265020 1.474894 0.000000 4 O 4.489159 2.316993 1.387017 0.000000 5 C 1.492884 2.883666 3.795308 3.961702 0.000000 6 O 2.483929 3.419428 3.922667 3.619212 1.381957 7 C 5.770298 3.655573 2.415336 1.451898 5.013849 8 H 5.758816 3.966901 2.837307 2.065733 4.758237 9 H 6.495768 4.016900 2.585523 2.108118 5.774644 10 H 6.186115 4.325288 3.247739 2.009778 5.541874 11 C 2.870967 3.779433 4.237514 3.561615 2.458225 12 H 3.865442 4.735313 4.980390 4.130206 3.268083 13 H 3.209094 3.228624 3.484324 2.636277 2.889596 14 H 2.556174 4.154289 4.888133 4.332645 2.688552 15 C 1.338186 2.435258 3.805977 4.073242 2.483653 16 H 2.139604 3.264720 4.640016 4.923439 3.494400 17 C 2.424599 1.337759 2.497655 2.747284 2.858880 18 H 3.206228 2.141646 2.814505 2.622897 3.648467 19 H 1.092029 4.039024 5.341425 5.567180 2.178496 20 H 2.952917 1.102611 2.145387 3.214047 2.756075 21 O 5.255711 2.425554 1.204842 2.270654 4.667926 22 O 2.407162 3.174398 3.933960 4.371108 1.207308 6 7 8 9 10 6 O 0.000000 7 C 4.428448 0.000000 8 H 4.060977 1.095603 0.000000 9 H 5.353327 1.096218 1.804822 0.000000 10 H 4.784175 1.093728 1.814501 1.814601 0.000000 11 C 1.445328 4.395718 4.262408 5.417844 4.427985 12 H 1.995208 4.653776 4.369941 5.733297 4.550994 13 H 2.064683 3.533615 3.619582 4.534987 3.501872 14 H 2.114378 5.320631 5.289516 6.308194 5.311353 15 C 3.261693 5.486130 5.727720 6.113685 5.841162 16 H 4.273233 6.361537 6.702118 6.941074 6.643194 17 C 3.307153 4.196317 4.601895 4.738539 4.576662 18 H 3.756487 4.005458 4.588660 4.584458 4.138561 19 H 3.132394 6.821729 6.752571 7.569592 7.212429 20 H 3.627208 4.404448 4.528145 4.682842 5.201936 21 O 4.847686 2.701207 3.034208 2.409572 3.687294 22 O 2.182200 5.276260 4.880268 5.901282 5.982910 11 12 13 14 15 11 C 0.000000 12 H 1.098528 0.000000 13 H 1.097952 1.806426 0.000000 14 H 1.091283 1.803494 1.819459 0.000000 15 C 3.262447 4.354677 3.180393 2.937829 0.000000 16 H 4.104800 5.172049 4.013013 3.570201 1.091111 17 C 3.230305 4.283260 2.685770 3.316533 1.473832 18 H 3.261751 4.223754 2.480492 3.331300 2.193677 19 H 3.513300 4.380153 4.061067 2.970697 2.143120 20 H 4.325430 5.270486 3.999659 4.658648 2.698652 21 O 5.323302 5.987882 4.607526 6.031870 4.856068 22 O 3.508606 4.174185 3.871398 3.865379 3.341980 16 17 18 19 20 16 H 0.000000 17 C 2.204868 0.000000 18 H 2.649881 1.093951 0.000000 19 H 2.536222 3.448184 4.171797 0.000000 20 H 3.510368 2.141844 3.128314 3.874536 0.000000 21 O 5.660248 3.608464 3.961406 6.297377 2.698349 22 O 4.321260 3.586406 4.499196 2.910116 2.669340 21 22 21 O 0.000000 22 O 4.535919 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): 1.3533289 0.6577421 0.6008152 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 425.9398406143 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000241 0.000029 -0.000096 Rot= 1.000000 0.000062 -0.000019 0.000037 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) = -0.206690280934 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=7.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.17D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.91D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.97D-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 -0.000301635 0.000073863 -0.000638549 2 6 0.000222787 0.000850405 0.001035986 3 6 0.000715332 -0.000028175 0.000099034 4 8 0.000459646 0.000244646 0.000373954 5 6 -0.001119268 0.000126806 -0.000092254 6 8 -0.001151223 0.000269136 0.000453478 7 6 0.001109339 -0.000493179 -0.000913277 8 1 0.000173225 0.000003277 -0.000099325 9 1 0.000073840 -0.000079254 -0.000099259 10 1 0.000073253 -0.000090488 -0.000100253 11 6 -0.000420736 0.000438471 0.000382644 12 1 0.000042994 0.000028343 0.000053872 13 1 -0.000068577 -0.000020228 0.000030972 14 1 -0.000054848 0.000109968 0.000023230 15 6 0.000409845 -0.000089957 0.000121742 16 1 0.000071390 -0.000020814 -0.000002991 17 6 0.000466774 -0.000219079 0.000813084 18 1 0.000069635 -0.000121526 0.000064463 19 1 -0.000027814 0.000004455 -0.000132212 20 1 0.000008729 0.000199082 0.000108611 21 8 0.001877038 -0.001153905 -0.001520681 22 8 -0.002629725 -0.000031846 0.000037733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629725 RMS 0.000608056 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004076434 at pt 36 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.20113 # 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 -2.449980 -0.579577 -0.100532 2 6 0 0.444832 -1.312084 0.042543 3 6 0 1.808905 -0.763255 0.160003 4 8 0 1.909996 0.321440 -0.698512 5 6 0 -1.760738 0.383358 0.808332 6 8 0 -1.329179 1.598539 0.311686 7 6 0 3.025204 1.224312 -0.477298 8 1 0 2.735844 1.916505 0.321112 9 1 0 3.929680 0.668685 -0.203565 10 1 0 3.134219 1.732782 -1.439506 11 6 0 -1.288612 1.842514 -1.112360 12 1 0 -1.250423 2.939182 -1.163726 13 1 0 -0.360416 1.404015 -1.501677 14 1 0 -2.175073 1.459661 -1.620834 15 6 0 -1.783390 -1.379767 -0.940743 16 1 0 -2.274804 -2.117223 -1.577472 17 6 0 -0.320236 -1.243839 -1.052683 18 1 0 0.072483 -0.985805 -2.040681 19 1 0 -3.534815 -0.606382 0.021914 20 1 0 0.060326 -1.669836 1.011948 21 8 0 2.692031 -1.062691 0.922878 22 8 0 -1.550519 0.215638 1.985339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989478 0.000000 3 C 4.270799 1.475027 0.000000 4 O 4.492083 2.316089 1.387022 0.000000 5 C 1.492760 2.885394 3.804918 3.968463 0.000000 6 O 2.484010 3.419251 3.930477 3.625429 1.381870 7 C 5.776990 3.655387 2.415772 1.451827 5.026459 8 H 5.770700 3.968643 2.840120 2.065403 4.775685 9 H 6.501449 4.015991 2.584632 2.108240 5.786726 10 H 6.190569 4.324405 3.247320 2.009896 5.552866 11 C 2.870383 3.780228 4.243060 3.565955 2.457864 12 H 3.866650 4.733101 4.981946 4.130042 3.268282 13 H 3.203767 3.226490 3.487720 2.640419 2.887695 14 H 2.558395 4.160926 4.897430 4.339818 2.689042 15 C 1.338134 2.436474 3.807402 4.073559 2.483623 16 H 2.139251 3.266362 4.639907 4.922622 3.494171 17 C 2.425623 1.337725 2.496960 2.747630 2.861152 18 H 3.208119 2.141244 2.812064 2.624264 3.654064 19 H 1.092052 4.041786 5.347805 5.570084 2.178391 20 H 2.954305 1.102533 2.145979 3.211251 2.751971 21 O 5.265078 2.426332 1.204803 2.270749 4.683090 22 O 2.406710 3.176447 3.946620 4.380572 1.207340 6 7 8 9 10 6 O 0.000000 7 C 4.441080 0.000000 8 H 4.077450 1.095591 0.000000 9 H 5.365231 1.096233 1.804878 0.000000 10 H 4.796521 1.093742 1.814451 1.814555 0.000000 11 C 1.445364 4.403917 4.272770 5.425344 4.436271 12 H 1.995086 4.657569 4.375036 5.736770 4.555935 13 H 2.065097 3.541761 3.629329 4.542106 3.510616 14 H 2.114110 5.329723 5.300658 6.316827 5.319404 15 C 3.262697 5.488040 5.734209 6.113816 5.841199 16 H 4.274343 6.361315 6.706875 6.938626 6.640716 17 C 3.310374 4.196999 4.605943 4.737144 4.576370 18 H 3.765252 4.005913 4.592925 4.581517 4.138400 19 H 3.132168 6.828945 6.765770 7.575970 7.216886 20 H 3.619857 4.402777 4.527416 4.681672 5.199640 21 O 4.860640 2.702198 3.039679 2.407968 3.686605 22 O 2.182321 5.293320 4.902602 5.918541 5.998172 11 12 13 14 15 11 C 0.000000 12 H 1.098534 0.000000 13 H 1.097906 1.806394 0.000000 14 H 1.091300 1.803582 1.819416 0.000000 15 C 3.264560 4.357418 3.176310 2.945894 0.000000 16 H 4.107118 5.175690 4.008708 3.578537 1.091217 17 C 3.235257 4.286635 2.685952 3.327481 1.473711 18 H 3.273186 4.233751 2.487803 3.347848 2.193020 19 H 3.511281 4.381234 4.054606 2.969184 2.142970 20 H 4.320755 5.262573 3.992981 4.660720 2.701191 21 O 5.331785 5.992649 4.613083 6.043297 4.858293 22 O 3.508713 4.174250 3.871417 3.865508 3.340883 16 17 18 19 20 16 H 0.000000 17 C 2.204210 0.000000 18 H 2.646588 1.094052 0.000000 19 H 2.535410 3.448858 4.172632 0.000000 20 H 3.515408 2.142196 3.128353 3.877647 0.000000 21 O 5.659792 3.606856 3.956087 6.308214 2.702301 22 O 4.319775 3.587930 4.504047 2.910015 2.664080 21 22 21 O 0.000000 22 O 4.556553 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): 1.3544423 0.6556843 0.5987494 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 425.7667130737 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000250 0.000019 -0.000100 Rot= 1.000000 0.000063 -0.000019 0.000037 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) = -0.206928049331 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.20D-05 Max=7.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.78D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.16D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.90D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.97D-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 -0.000278152 0.000053889 -0.000604553 2 6 0.000226536 0.000828134 0.000985577 3 6 0.000695204 -0.000022344 0.000092861 4 8 0.000457935 0.000261954 0.000385954 5 6 -0.001094034 0.000121280 -0.000080593 6 8 -0.001157933 0.000265578 0.000441768 7 6 0.001111531 -0.000502028 -0.000900526 8 1 0.000174842 0.000001326 -0.000098376 9 1 0.000072982 -0.000081120 -0.000098900 10 1 0.000073177 -0.000090655 -0.000098492 11 6 -0.000412933 0.000413074 0.000372227 12 1 0.000041044 0.000025960 0.000051684 13 1 -0.000066531 -0.000020406 0.000031666 14 1 -0.000052433 0.000105173 0.000021734 15 6 0.000409245 -0.000085691 0.000118801 16 1 0.000070348 -0.000020060 -0.000002721 17 6 0.000460048 -0.000196807 0.000778273 18 1 0.000067628 -0.000115109 0.000062457 19 1 -0.000025350 0.000000812 -0.000126021 20 1 0.000009817 0.000191682 0.000102373 21 8 0.001796344 -0.001129932 -0.001484616 22 8 -0.002579316 -0.000004709 0.000049421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579316 RMS 0.000593986 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004105143 at pt 36 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.37616 # 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 -2.451560 -0.579288 -0.103928 2 6 0 0.446174 -1.307324 0.048138 3 6 0 1.812753 -0.763302 0.160371 4 8 0 1.911945 0.322598 -0.696836 5 6 0 -1.767032 0.384069 0.807843 6 8 0 -1.334241 1.599693 0.313590 7 6 0 3.031711 1.221366 -0.482504 8 1 0 2.747889 1.917034 0.314854 9 1 0 3.934989 0.662969 -0.210395 10 1 0 3.139418 1.726665 -1.446544 11 6 0 -1.290990 1.844836 -1.110211 12 1 0 -1.247630 2.941379 -1.160264 13 1 0 -0.364685 1.402472 -1.499531 14 1 0 -2.178966 1.466629 -1.619553 15 6 0 -1.780981 -1.380297 -0.940093 16 1 0 -2.270011 -2.118697 -1.577746 17 6 0 -0.317617 -1.244922 -1.048286 18 1 0 0.077292 -0.993369 -2.037192 19 1 0 -3.536973 -0.606432 0.013456 20 1 0 0.060637 -1.657207 1.019911 21 8 0 2.699855 -1.067626 0.916610 22 8 0 -1.561657 0.215661 1.985639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.991659 0.000000 3 C 4.276457 1.475159 0.000000 4 O 4.495011 2.315193 1.387020 0.000000 5 C 1.492636 2.887255 3.814517 3.975262 0.000000 6 O 2.484086 3.419224 3.938375 3.631757 1.381787 7 C 5.783765 3.655251 2.416207 1.451756 5.039246 8 H 5.782843 3.970581 2.842982 2.065077 4.793488 9 H 6.507116 4.015063 2.583719 2.108360 5.798934 10 H 6.195085 4.323509 3.246869 2.010014 5.563998 11 C 2.869827 3.780955 4.248527 3.570277 2.457516 12 H 3.867866 4.730823 4.983441 4.129854 3.268495 13 H 3.198458 3.224247 3.491001 2.644521 2.885775 14 H 2.560703 4.167417 4.906581 4.346926 2.689587 15 C 1.338082 2.437651 3.808756 4.073908 2.483639 16 H 2.138896 3.267948 4.639732 4.921858 3.493975 17 C 2.426642 1.337691 2.496254 2.748015 2.863499 18 H 3.209995 2.140851 2.809633 2.625695 3.659657 19 H 1.092079 4.044491 5.354041 5.572999 2.178264 20 H 2.955683 1.102451 2.146575 3.208456 2.748118 21 O 5.274187 2.427092 1.204765 2.270844 4.698119 22 O 2.406276 3.178801 3.959371 4.390105 1.207371 6 7 8 9 10 6 O 0.000000 7 C 4.454036 0.000000 8 H 4.094447 1.095577 0.000000 9 H 5.377435 1.096249 1.804930 0.000000 10 H 4.809140 1.093755 1.814403 1.814510 0.000000 11 C 1.445398 4.412309 4.283522 5.432986 4.444727 12 H 1.994960 4.661605 4.380573 5.740465 4.561105 13 H 2.065513 3.550021 3.639352 4.549278 3.519467 14 H 2.113837 5.338931 5.312127 6.325507 5.327547 15 C 3.263685 5.489995 5.740901 6.113895 5.841235 16 H 4.275423 6.361119 6.711809 6.936090 6.638219 17 C 3.313618 4.197700 4.610145 4.735691 4.576028 18 H 3.773933 4.006332 4.597244 4.578479 4.138123 19 H 3.131948 6.836259 6.779248 7.582329 7.221436 20 H 3.612752 4.401217 4.526988 4.680542 5.197392 21 O 4.873619 2.703171 3.045096 2.406378 3.685888 22 O 2.182433 5.310575 4.925280 5.935973 6.013579 11 12 13 14 15 11 C 0.000000 12 H 1.098541 0.000000 13 H 1.097860 1.806357 0.000000 14 H 1.091316 1.803669 1.819378 0.000000 15 C 3.266575 4.360025 3.172171 2.953818 0.000000 16 H 4.109339 5.179182 4.004375 3.586725 1.091323 17 C 3.240045 4.289822 2.685988 3.338184 1.473589 18 H 3.284341 4.243426 2.494890 3.364032 2.192377 19 H 3.509385 4.382428 4.048239 2.967909 2.142809 20 H 4.316088 5.254685 3.986242 4.662718 2.703674 21 O 5.340157 5.997346 4.618498 6.054540 4.860350 22 O 3.508812 4.174310 3.871392 3.865670 3.339924 16 17 18 19 20 16 H 0.000000 17 C 2.203555 0.000000 18 H 2.643348 1.094151 0.000000 19 H 2.534573 3.449524 4.173462 0.000000 20 H 3.520329 2.142543 3.128392 3.880706 0.000000 21 O 5.659164 3.605189 3.950733 6.318735 2.706242 22 O 4.318414 3.589657 4.509000 2.909848 2.659343 21 22 21 O 0.000000 22 O 4.577132 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): 1.3555669 0.6536166 0.5966902 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 425.5930094403 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000259 0.000009 -0.000103 Rot= 1.000000 0.000063 -0.000020 0.000037 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) = -0.207160249159 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.16D-05 Max=7.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.16D-07 Max=8.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.90D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.97D-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 -0.000257586 0.000035543 -0.000571846 2 6 0.000229774 0.000806910 0.000937652 3 6 0.000676032 -0.000016628 0.000086562 4 8 0.000459216 0.000276784 0.000394732 5 6 -0.001069790 0.000115794 -0.000069876 6 8 -0.001162180 0.000261179 0.000429777 7 6 0.001112520 -0.000509720 -0.000886479 8 1 0.000176038 -0.000000711 -0.000097247 9 1 0.000072103 -0.000082689 -0.000098362 10 1 0.000073020 -0.000090536 -0.000096556 11 6 -0.000405655 0.000388914 0.000361863 12 1 0.000038815 0.000023777 0.000049590 13 1 -0.000064417 -0.000020303 0.000032265 14 1 -0.000050068 0.000100310 0.000020230 15 6 0.000407194 -0.000081545 0.000116851 16 1 0.000069268 -0.000019386 -0.000002351 17 6 0.000452287 -0.000174607 0.000745585 18 1 0.000065550 -0.000108761 0.000060506 19 1 -0.000023159 -0.000002540 -0.000120066 20 1 0.000010859 0.000184520 0.000096519 21 8 0.001718759 -0.001105258 -0.001448639 22 8 -0.002528578 0.000018951 0.000059290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528578 RMS 0.000580265 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004132811 at pt 36 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.55120 # 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 -2.453063 -0.579099 -0.107218 2 6 0 0.447564 -1.302573 0.053589 3 6 0 1.816581 -0.763318 0.160714 4 8 0 1.913949 0.323844 -0.695088 5 6 0 -1.773334 0.384765 0.807403 6 8 0 -1.339439 1.600854 0.315485 7 6 0 3.038379 1.218308 -0.487750 8 1 0 2.760289 1.917461 0.308561 9 1 0 3.940387 0.657008 -0.217343 10 1 0 3.144734 1.720424 -1.453616 11 6 0 -1.293382 1.847074 -1.108073 12 1 0 -1.244935 2.943467 -1.156865 13 1 0 -0.368912 1.400913 -1.497293 14 1 0 -2.182775 1.473424 -1.618341 15 6 0 -1.778531 -1.380813 -0.939436 16 1 0 -2.265181 -2.120160 -1.577995 17 6 0 -0.314983 -1.245899 -1.043971 18 1 0 0.082059 -1.000681 -2.033721 19 1 0 -3.539020 -0.606714 0.005205 20 1 0 0.061045 -1.644748 1.027618 21 8 0 2.707526 -1.072568 0.910350 22 8 0 -1.572836 0.215783 1.985987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.993812 0.000000 3 C 4.282007 1.475290 0.000000 4 O 4.497966 2.314311 1.387010 0.000000 5 C 1.492513 2.889244 3.824106 3.982116 0.000000 6 O 2.484156 3.419336 3.946356 3.638207 1.381709 7 C 5.790632 3.655162 2.416638 1.451688 5.052207 8 H 5.795233 3.972698 2.845878 2.064757 4.811626 9 H 6.512779 4.014122 2.582790 2.108480 5.811268 10 H 6.199671 4.322604 3.246387 2.010132 5.575266 11 C 2.869300 3.781616 4.253920 3.574600 2.457183 12 H 3.869083 4.728489 4.984892 4.129675 3.268717 13 H 3.193187 3.221910 3.494176 2.648598 2.883849 14 H 2.563084 4.173750 4.915577 4.353973 2.690177 15 C 1.338031 2.438794 3.810047 4.074306 2.483695 16 H 2.138540 3.269479 4.639494 4.921159 3.493806 17 C 2.427657 1.337657 2.495539 2.748445 2.865910 18 H 3.211852 2.140466 2.807215 2.627190 3.665233 19 H 1.092109 4.047148 5.360146 5.575950 2.178118 20 H 2.957060 1.102367 2.147172 3.205671 2.744515 21 O 5.283052 2.427832 1.204729 2.270938 4.713016 22 O 2.405857 3.181444 3.972204 4.399717 1.207401 6 7 8 9 10 6 O 0.000000 7 C 4.467306 0.000000 8 H 4.111942 1.095564 0.000000 9 H 5.389927 1.096264 1.804979 0.000000 10 H 4.822015 1.093769 1.814357 1.814466 0.000000 11 C 1.445428 4.420894 4.294655 5.440772 4.453349 12 H 1.994833 4.665905 4.386569 5.744402 4.566518 13 H 2.065930 3.558393 3.649635 4.556504 3.528414 14 H 2.113561 5.348249 5.323909 6.334228 5.335775 15 C 3.264655 5.492001 5.747782 6.113931 5.841283 16 H 4.276471 6.360955 6.716906 6.933477 6.635716 17 C 3.316871 4.198420 4.614487 4.734188 4.575644 18 H 3.782514 4.006715 4.601604 4.575353 4.137742 19 H 3.131738 6.843675 6.792995 7.588679 7.226084 20 H 3.605887 4.399767 4.526842 4.679456 5.195194 21 O 4.886612 2.704119 3.050444 2.404802 3.685145 22 O 2.182538 5.328014 4.948276 5.953568 6.029119 11 12 13 14 15 11 C 0.000000 12 H 1.098548 0.000000 13 H 1.097814 1.806317 0.000000 14 H 1.091332 1.803754 1.819343 0.000000 15 C 3.268495 4.362500 3.168001 2.961587 0.000000 16 H 4.111467 5.182526 4.000038 3.594755 1.091429 17 C 3.244665 4.292825 2.685893 3.348621 1.473466 18 H 3.295204 4.252775 2.501757 3.379824 2.191747 19 H 3.507613 4.383722 4.041986 2.966863 2.142638 20 H 4.311434 5.246834 3.979459 4.664636 2.706105 21 O 5.348420 6.001988 4.623778 6.065591 4.862245 22 O 3.508904 4.174362 3.871332 3.865860 3.339092 16 17 18 19 20 16 H 0.000000 17 C 2.202904 0.000000 18 H 2.640162 1.094248 0.000000 19 H 2.533714 3.450180 4.174283 0.000000 20 H 3.525133 2.142886 3.128428 3.883724 0.000000 21 O 5.658367 3.603467 3.945351 6.328952 2.710166 22 O 4.317168 3.591568 4.514036 2.909619 2.655111 21 22 21 O 0.000000 22 O 4.597645 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): 1.3567067 0.6515388 0.5946369 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 425.4187411823 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000268 0.000000 -0.000106 Rot= 1.000000 0.000063 -0.000021 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) = -0.207387016808 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.13D-05 Max=7.74D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.75D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.16D-07 Max=8.84D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.90D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000239546 0.000018682 -0.000540380 2 6 0.000232485 0.000786732 0.000892059 3 6 0.000657699 -0.000011036 0.000080193 4 8 0.000463022 0.000289274 0.000400564 5 6 -0.001046392 0.000110344 -0.000060000 6 8 -0.001164120 0.000256035 0.000417600 7 6 0.001112316 -0.000516321 -0.000871337 8 1 0.000176840 -0.000002810 -0.000095957 9 1 0.000071200 -0.000083981 -0.000097667 10 1 0.000072784 -0.000090157 -0.000094474 11 6 -0.000398913 0.000365936 0.000351587 12 1 0.000036341 0.000021790 0.000047586 13 1 -0.000062250 -0.000019953 0.000032774 14 1 -0.000047767 0.000095398 0.000018729 15 6 0.000403912 -0.000077472 0.000115680 16 1 0.000068154 -0.000018775 -0.000001907 17 6 0.000443687 -0.000152617 0.000714753 18 1 0.000063423 -0.000102522 0.000058602 19 1 -0.000021208 -0.000005623 -0.000114333 20 1 0.000011842 0.000177616 0.000091022 21 8 0.001644107 -0.001080067 -0.001412699 22 8 -0.002477615 0.000039525 0.000067601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477615 RMS 0.000566855 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004159736 at pt 36 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.72623 # 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 -2.454499 -0.579006 -0.110400 2 6 0 0.449000 -1.297828 0.058899 3 6 0 1.820391 -0.763301 0.161030 4 8 0 1.916020 0.325169 -0.693278 5 6 0 -1.779647 0.385445 0.807010 6 8 0 -1.344766 1.602017 0.317371 7 6 0 3.045204 1.215140 -0.493027 8 1 0 2.773029 1.917776 0.302243 9 1 0 3.945872 0.650812 -0.224402 10 1 0 3.150163 1.714071 -1.460710 11 6 0 -1.295793 1.849228 -1.105947 12 1 0 -1.242362 2.945451 -1.153528 13 1 0 -0.373093 1.399356 -1.494965 14 1 0 -2.186498 1.480033 -1.617201 15 6 0 -1.776046 -1.381316 -0.938767 16 1 0 -2.260315 -2.121614 -1.578214 17 6 0 -0.312338 -1.246766 -1.039735 18 1 0 0.086776 -1.007734 -2.030270 19 1 0 -3.540967 -0.607218 -0.002840 20 1 0 0.061549 -1.632458 1.035079 21 8 0 2.715044 -1.077513 0.904102 22 8 0 -1.584048 0.215997 1.986380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.995943 0.000000 3 C 4.287461 1.475419 0.000000 4 O 4.500969 2.313446 1.386995 0.000000 5 C 1.492391 2.891357 3.833690 3.989042 0.000000 6 O 2.484221 3.419577 3.954414 3.644788 1.381635 7 C 5.797594 3.655120 2.417062 1.451622 5.065341 8 H 5.807861 3.974976 2.848796 2.064443 4.830082 9 H 6.518451 4.013174 2.581849 2.108598 5.823727 10 H 6.204335 4.321692 3.245876 2.010251 5.586665 11 C 2.868803 3.782212 4.259242 3.578938 2.456864 12 H 3.870296 4.726108 4.986317 4.129538 3.268947 13 H 3.187976 3.219492 3.497253 2.652662 2.881927 14 H 2.565525 4.179913 4.924410 4.360963 2.690809 15 C 1.337981 2.439906 3.811280 4.074765 2.483786 16 H 2.138183 3.270956 4.639197 4.920532 3.493663 17 C 2.428667 1.337625 2.494816 2.748925 2.868375 18 H 3.213687 2.140090 2.804811 2.628747 3.670781 19 H 1.092143 4.049764 5.366132 5.578957 2.177954 20 H 2.958443 1.102281 2.147770 3.202902 2.741159 21 O 5.291682 2.428551 1.204694 2.271030 4.727782 22 O 2.405452 3.184358 3.985114 4.409418 1.207429 6 7 8 9 10 6 O 0.000000 7 C 4.480877 0.000000 8 H 4.129912 1.095550 0.000000 9 H 5.402699 1.096280 1.805024 0.000000 10 H 4.835133 1.093782 1.814312 1.814423 0.000000 11 C 1.445457 4.429672 4.306160 5.448704 4.462135 12 H 1.994704 4.670488 4.393035 5.748601 4.572190 13 H 2.066346 3.566871 3.660164 4.563782 3.537449 14 H 2.113282 5.357671 5.335991 6.342985 5.344081 15 C 3.265603 5.494062 5.754842 6.113936 5.841351 16 H 4.277488 6.360825 6.722154 6.930795 6.633216 17 C 3.320122 4.199162 4.618952 4.732644 4.575225 18 H 3.790980 4.007066 4.605994 4.572150 4.137265 19 H 3.131542 6.851198 6.806998 7.595030 7.230835 20 H 3.599257 4.398422 4.526956 4.678416 5.193048 21 O 4.899611 2.705038 3.055708 2.403241 3.684373 22 O 2.182636 5.345626 4.971569 5.971318 6.044784 11 12 13 14 15 11 C 0.000000 12 H 1.098555 0.000000 13 H 1.097769 1.806272 0.000000 14 H 1.091348 1.803839 1.819310 0.000000 15 C 3.270323 4.364843 3.163822 2.969186 0.000000 16 H 4.113506 5.185724 3.995719 3.602615 1.091536 17 C 3.249115 4.295646 2.685681 3.358776 1.473343 18 H 3.305768 4.261802 2.508408 3.395200 2.191129 19 H 3.505963 4.385103 4.035865 2.966035 2.142459 20 H 4.306798 5.239030 3.972648 4.666466 2.708486 21 O 5.356578 6.006591 4.628930 6.076440 4.863985 22 O 3.508991 4.174409 3.871242 3.866074 3.338376 16 17 18 19 20 16 H 0.000000 17 C 2.202257 0.000000 18 H 2.637029 1.094343 0.000000 19 H 2.532837 3.450828 4.175093 0.000000 20 H 3.529820 2.143223 3.128463 3.886710 0.000000 21 O 5.657406 3.601693 3.939949 6.338879 2.714066 22 O 4.316027 3.593646 4.519142 2.909331 2.651367 21 22 21 O 0.000000 22 O 4.618082 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): 1.3578648 0.6494505 0.5925888 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 425.2439196908 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000275 -0.000009 -0.000109 Rot= 1.000000 0.000063 -0.000022 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) = -0.207608476463 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.10D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.74D-07 Max=7.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.15D-07 Max=8.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.89D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000223687 0.000003176 -0.000510109 2 6 0.000234670 0.000767581 0.000848656 3 6 0.000640112 -0.000005597 0.000073823 4 8 0.000468929 0.000299580 0.000403705 5 6 -0.001023713 0.000104938 -0.000050873 6 8 -0.001163912 0.000250235 0.000405318 7 6 0.001110946 -0.000521894 -0.000855271 8 1 0.000177271 -0.000004951 -0.000094526 9 1 0.000070270 -0.000085015 -0.000096836 10 1 0.000072475 -0.000089544 -0.000092274 11 6 -0.000392710 0.000344078 0.000341434 12 1 0.000033656 0.000019989 0.000045668 13 1 -0.000060046 -0.000019387 0.000033199 14 1 -0.000045541 0.000090460 0.000017247 15 6 0.000399587 -0.000073433 0.000115104 16 1 0.000067011 -0.000018209 -0.000001407 17 6 0.000434419 -0.000130959 0.000685548 18 1 0.000061272 -0.000096424 0.000056737 19 1 -0.000019467 -0.000008462 -0.000108811 20 1 0.000012760 0.000170980 0.000085855 21 8 0.001572216 -0.001054507 -0.001376769 22 8 -0.002426518 0.000057365 0.000074583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426518 RMS 0.000553727 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 = 0.004187040 at pt 36 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 11.90126 # 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 -2.455876 -0.579005 -0.113475 2 6 0 0.450482 -1.293085 0.064071 3 6 0 1.824185 -0.763252 0.161318 4 8 0 1.918169 0.326567 -0.691416 5 6 0 -1.785972 0.386108 0.806662 6 8 0 -1.350215 1.603179 0.319245 7 6 0 3.052182 1.211865 -0.498329 8 1 0 2.786094 1.917967 0.295910 9 1 0 3.951443 0.644390 -0.231562 10 1 0 3.155701 1.707621 -1.467813 11 6 0 -1.298225 1.851302 -1.103834 12 1 0 -1.239932 2.947335 -1.150250 13 1 0 -0.377221 1.397816 -1.492550 14 1 0 -2.190132 1.486443 -1.616135 15 6 0 -1.773532 -1.381804 -0.938083 16 1 0 -2.255419 -2.123062 -1.578399 17 6 0 -0.309688 -1.247520 -1.035574 18 1 0 0.091436 -1.014521 -2.026837 19 1 0 -3.542823 -0.607939 -0.010680 20 1 0 0.062149 -1.620332 1.042302 21 8 0 2.722411 -1.082456 0.897870 22 8 0 -1.595291 0.216293 1.986812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.998058 0.000000 3 C 4.292829 1.475547 0.000000 4 O 4.504037 2.312604 1.386973 0.000000 5 C 1.492269 2.893589 3.843270 3.996053 0.000000 6 O 2.484283 3.419937 3.962544 3.651508 1.381565 7 C 5.804657 3.655121 2.417478 1.451558 5.078643 8 H 5.820714 3.977397 2.851722 2.064137 4.848839 9 H 6.524139 4.012224 2.580899 2.108715 5.836313 10 H 6.209081 4.320777 3.245338 2.010370 5.598192 11 C 2.868337 3.782743 4.264498 3.583308 2.456559 12 H 3.871498 4.723689 4.987733 4.129474 3.269181 13 H 3.182841 3.217003 3.500240 2.656728 2.880018 14 H 2.568012 4.185894 4.933073 4.367901 2.691473 15 C 1.337931 2.440988 3.812461 4.075296 2.483909 16 H 2.137825 3.272380 4.638843 4.919986 3.493541 17 C 2.429672 1.337592 2.494089 2.749462 2.870886 18 H 3.215498 2.139721 2.802424 2.630365 3.676294 19 H 1.092180 4.052345 5.372009 5.582037 2.177775 20 H 2.959836 1.102193 2.148369 3.200157 2.738042 21 O 5.300088 2.429248 1.204661 2.271119 4.742416 22 O 2.405059 3.187529 3.998093 4.419216 1.207456 6 7 8 9 10 6 O 0.000000 7 C 4.494737 0.000000 8 H 4.148335 1.095536 0.000000 9 H 5.415741 1.096295 1.805067 0.000000 10 H 4.848480 1.093795 1.814269 1.814382 0.000000 11 C 1.445483 4.438644 4.318030 5.456786 4.471083 12 H 1.994576 4.675372 4.399984 5.753079 4.578135 13 H 2.066759 3.575452 3.670927 4.571113 3.546566 14 H 2.113004 5.367192 5.348360 6.351775 5.352462 15 C 3.266527 5.496183 5.762067 6.113917 5.841447 16 H 4.278471 6.360733 6.727540 6.928051 6.630730 17 C 3.323359 4.199926 4.623529 4.731067 4.574779 18 H 3.799317 4.007387 4.610404 4.568879 4.136700 19 H 3.131362 6.858833 6.821245 7.601391 7.235695 20 H 3.592855 4.397179 4.527310 4.677425 5.190955 21 O 4.912609 2.705925 3.060874 2.401695 3.683575 22 O 2.182727 5.363404 4.995135 5.989216 6.060562 11 12 13 14 15 11 C 0.000000 12 H 1.098563 0.000000 13 H 1.097725 1.806225 0.000000 14 H 1.091363 1.803922 1.819279 0.000000 15 C 3.272059 4.367057 3.159653 2.976601 0.000000 16 H 4.115459 5.188781 3.991438 3.610292 1.091642 17 C 3.253392 4.298291 2.685365 3.368631 1.473220 18 H 3.316027 4.270509 2.514850 3.410139 2.190522 19 H 3.504436 4.386559 4.029892 2.965416 2.142273 20 H 4.302180 5.231279 3.965821 4.668202 2.710820 21 O 5.364631 6.011171 4.633959 6.087080 4.865576 22 O 3.509073 4.174450 3.871130 3.866309 3.337768 16 17 18 19 20 16 H 0.000000 17 C 2.201614 0.000000 18 H 2.633949 1.094436 0.000000 19 H 2.531945 3.451469 4.175887 0.000000 20 H 3.534392 2.143553 3.128495 3.889670 0.000000 21 O 5.656284 3.599871 3.934534 6.348526 2.717934 22 O 4.314982 3.595878 4.524304 2.908988 2.648093 21 22 21 O 0.000000 22 O 4.638436 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): 1.3590444 0.6473518 0.5905457 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 425.0685567704 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000282 -0.000018 -0.000110 Rot= 1.000000 0.000062 -0.000022 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) = -0.207824742514 A.U. after 11 cycles NFock= 10 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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=7.82D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.73D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.15D-07 Max=8.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.89D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000209706 -0.000011083 -0.000480989 2 6 0.000236331 0.000749417 0.000807299 3 6 0.000623193 -0.000000315 0.000067499 4 8 0.000476544 0.000307836 0.000404399 5 6 -0.001001649 0.000099579 -0.000042409 6 8 -0.001161709 0.000243873 0.000392999 7 6 0.001108440 -0.000526499 -0.000838444 8 1 0.000177358 -0.000007117 -0.000092969 9 1 0.000069314 -0.000085812 -0.000095880 10 1 0.000072098 -0.000088717 -0.000089980 11 6 -0.000387038 0.000323293 0.000331434 12 1 0.000030797 0.000018364 0.000043830 13 1 -0.000057822 -0.000018640 0.000033544 14 1 -0.000043399 0.000085516 0.000015792 15 6 0.000394393 -0.000069401 0.000114965 16 1 0.000065842 -0.000017677 -0.000000873 17 6 0.000424631 -0.000109738 0.000657774 18 1 0.000059112 -0.000090495 0.000054904 19 1 -0.000017907 -0.000011075 -0.000103490 20 1 0.000013608 0.000164618 0.000080994 21 8 0.001502937 -0.001028706 -0.001340830 22 8 -0.002375367 0.000072779 0.000080430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375367 RMS 0.000540855 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004215106 at pt 36 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.07630 # 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 -2.457203 -0.579094 -0.116443 2 6 0 0.452007 -1.288341 0.069109 3 6 0 1.827965 -0.763169 0.161577 4 8 0 1.920407 0.328032 -0.689512 5 6 0 -1.792309 0.386754 0.806357 6 8 0 -1.355780 1.604337 0.321105 7 6 0 3.059311 1.208486 -0.503651 8 1 0 2.799466 1.918026 0.289571 9 1 0 3.957099 0.637753 -0.238817 10 1 0 3.161346 1.701087 -1.474913 11 6 0 -1.300681 1.853297 -1.101734 12 1 0 -1.237666 2.949123 -1.147031 13 1 0 -0.381293 1.396309 -1.490050 14 1 0 -2.193678 1.492640 -1.615145 15 6 0 -1.770994 -1.382277 -0.937381 16 1 0 -2.250494 -2.124504 -1.578545 17 6 0 -0.307036 -1.248157 -1.031485 18 1 0 0.096035 -1.021040 -2.023424 19 1 0 -3.544597 -0.608871 -0.018315 20 1 0 0.062841 -1.608364 1.049296 21 8 0 2.729627 -1.087395 0.891657 22 8 0 -1.606559 0.216665 1.987280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.000160 0.000000 3 C 4.298120 1.475675 0.000000 4 O 4.507189 2.311789 1.386946 0.000000 5 C 1.492148 2.895933 3.852849 4.003165 0.000000 6 O 2.484341 3.420407 3.970739 3.658374 1.381498 7 C 5.811824 3.655165 2.417884 1.451498 5.092110 8 H 5.833783 3.979945 2.854646 2.063839 4.867881 9 H 6.529851 4.011275 2.579944 2.108831 5.849024 10 H 6.213916 4.319861 3.244774 2.010488 5.609845 11 C 2.867902 3.783210 4.269693 3.587724 2.456269 12 H 3.872686 4.721238 4.989154 4.129511 3.269418 13 H 3.177800 3.214453 3.503147 2.660808 2.878134 14 H 2.570532 4.191684 4.941561 4.374791 2.692165 15 C 1.337881 2.442044 3.813595 4.075909 2.484059 16 H 2.137467 3.273751 4.638436 4.919525 3.493438 17 C 2.430672 1.337560 2.493359 2.750058 2.873436 18 H 3.217284 2.139360 2.800055 2.632043 3.681764 19 H 1.092219 4.054894 5.377787 5.585209 2.177583 20 H 2.961244 1.102103 2.148968 3.197442 2.735160 21 O 5.308280 2.429922 1.204630 2.271204 4.756921 22 O 2.404678 3.190943 4.011137 4.429120 1.207482 6 7 8 9 10 6 O 0.000000 7 C 4.508875 0.000000 8 H 4.167190 1.095522 0.000000 9 H 5.429041 1.096310 1.805106 0.000000 10 H 4.862044 1.093809 1.814228 1.814342 0.000000 11 C 1.445506 4.447811 4.330258 5.465019 4.480191 12 H 1.994448 4.680574 4.407429 5.757853 4.584365 13 H 2.067168 3.584134 3.681911 4.578497 3.555757 14 H 2.112726 5.376807 5.361006 6.360595 5.360913 15 C 3.267423 5.498365 5.769447 6.113883 5.841579 16 H 4.279421 6.360680 6.733054 6.925254 6.628265 17 C 3.326573 4.200714 4.628203 4.729464 4.574313 18 H 3.807517 4.007680 4.614824 4.565549 4.136057 19 H 3.131200 6.866582 6.835726 7.607769 7.240667 20 H 3.586670 4.396035 4.527883 4.676486 5.188914 21 O 4.925597 2.706777 3.065932 2.400166 3.682753 22 O 2.182811 5.381337 5.018955 6.007256 6.076447 11 12 13 14 15 11 C 0.000000 12 H 1.098571 0.000000 13 H 1.097680 1.806175 0.000000 14 H 1.091378 1.804004 1.819249 0.000000 15 C 3.273705 4.369144 3.155511 2.983819 0.000000 16 H 4.117328 5.191697 3.987213 3.617776 1.091748 17 C 3.257496 4.300766 2.684958 3.378172 1.473098 18 H 3.325979 4.278903 2.521092 3.424626 2.189926 19 H 3.503031 4.388080 4.024083 2.964995 2.142081 20 H 4.297583 5.223587 3.958989 4.669834 2.713108 21 O 5.372584 6.015741 4.638872 6.097505 4.867024 22 O 3.509151 4.174484 3.871003 3.866560 3.337259 16 17 18 19 20 16 H 0.000000 17 C 2.200975 0.000000 18 H 2.630921 1.094528 0.000000 19 H 2.531041 3.452102 4.176667 0.000000 20 H 3.538852 2.143877 3.128524 3.892608 0.000000 21 O 5.655007 3.598005 3.929111 6.357903 2.721765 22 O 4.314028 3.598251 4.529513 2.908593 2.645268 21 22 21 O 0.000000 22 O 4.658698 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): 1.3602478 0.6452423 0.5885070 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 424.8926646351 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000289 -0.000026 -0.000112 Rot= 1.000000 0.000062 -0.000023 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) = -0.208035921442 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.03D-05 Max=7.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.71D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.14D-07 Max=8.51D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.88D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.95D-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 -0.000197334 -0.000024192 -0.000452984 2 6 0.000237484 0.000732192 0.000767859 3 6 0.000606876 0.000004793 0.000061266 4 8 0.000485512 0.000314189 0.000402868 5 6 -0.000980104 0.000094276 -0.000034535 6 8 -0.001157666 0.000237036 0.000380709 7 6 0.001104838 -0.000530188 -0.000820990 8 1 0.000177123 -0.000009291 -0.000091302 9 1 0.000068329 -0.000086389 -0.000094817 10 1 0.000071658 -0.000087701 -0.000087610 11 6 -0.000381883 0.000303526 0.000321608 12 1 0.000027796 0.000016903 0.000042069 13 1 -0.000055593 -0.000017741 0.000033813 14 1 -0.000041351 0.000080592 0.000014378 15 6 0.000388474 -0.000065358 0.000115130 16 1 0.000064651 -0.000017166 -0.000000317 17 6 0.000414457 -0.000089049 0.000631261 18 1 0.000056961 -0.000084754 0.000053099 19 1 -0.000016505 -0.000013481 -0.000098361 20 1 0.000014381 0.000158529 0.000076416 21 8 0.001436129 -0.001002768 -0.001304871 22 8 -0.002324231 0.000086043 0.000085310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324231 RMS 0.000528221 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004244829 at pt 36 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.25133 # 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 -2.458484 -0.579268 -0.119304 2 6 0 0.453573 -1.283592 0.074016 3 6 0 1.831732 -0.763052 0.161806 4 8 0 1.922742 0.329558 -0.687574 5 6 0 -1.798659 0.387381 0.806095 6 8 0 -1.361456 1.605489 0.322950 7 6 0 3.066587 1.205004 -0.508987 8 1 0 2.813134 1.917944 0.283234 9 1 0 3.962838 0.630909 -0.246160 10 1 0 3.167094 1.694480 -1.482001 11 6 0 -1.303165 1.855214 -1.099650 12 1 0 -1.235584 2.950820 -1.143869 13 1 0 -0.385305 1.394849 -1.487467 14 1 0 -2.197135 1.498615 -1.614229 15 6 0 -1.768435 -1.382733 -0.936659 16 1 0 -2.245543 -2.125942 -1.578651 17 6 0 -0.304386 -1.248677 -1.027466 18 1 0 0.100568 -1.027288 -2.020033 19 1 0 -3.546297 -0.610006 -0.025746 20 1 0 0.063625 -1.596550 1.056069 21 8 0 2.736694 -1.092325 0.885468 22 8 0 -1.617848 0.217106 1.987783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.002253 0.000000 3 C 4.303342 1.475802 0.000000 4 O 4.510437 2.311003 1.386912 0.000000 5 C 1.492027 2.898386 3.862427 4.010389 0.000000 6 O 2.484396 3.420977 3.978995 3.665394 1.381435 7 C 5.819097 3.655249 2.418279 1.451440 5.105739 8 H 5.847056 3.982604 2.857557 2.063549 4.887191 9 H 6.535596 4.010333 2.578988 2.108946 5.861860 10 H 6.218843 4.318947 3.244188 2.010606 5.621619 11 C 2.867498 3.783612 4.274829 3.592201 2.455995 12 H 3.873854 4.718765 4.990597 4.129678 3.269653 13 H 3.172867 3.211852 3.505979 2.664912 2.876281 14 H 2.573072 4.197273 4.949869 4.381640 2.692878 15 C 1.337832 2.443074 3.814686 4.076613 2.484232 16 H 2.137110 3.275071 4.637977 4.919156 3.493352 17 C 2.431668 1.337529 2.492628 2.750718 2.876019 18 H 3.219043 2.139006 2.797708 2.633780 3.687187 19 H 1.092261 4.057416 5.383474 5.588487 2.177378 20 H 2.962668 1.102012 2.149565 3.194762 2.732503 21 O 5.316265 2.430572 1.204602 2.271285 4.771295 22 O 2.404308 3.194586 4.024240 4.439140 1.207507 6 7 8 9 10 6 O 0.000000 7 C 4.523281 0.000000 8 H 4.186455 1.095507 0.000000 9 H 5.442592 1.096325 1.805142 0.000000 10 H 4.875811 1.093822 1.814188 1.814303 0.000000 11 C 1.445528 4.457172 4.342835 5.473404 4.489459 12 H 1.994322 4.686109 4.415378 5.762938 4.590893 13 H 2.067572 3.592913 3.693104 4.585935 3.565017 14 H 2.112450 5.386514 5.373918 6.369443 5.369432 15 C 3.268290 5.500611 5.776970 6.113840 5.841754 16 H 4.280336 6.360669 6.738682 6.922410 6.625829 17 C 3.329757 4.201526 4.632963 4.727841 4.573832 18 H 3.815573 4.007949 4.619247 4.562168 4.135346 19 H 3.131060 6.874446 6.850427 7.614169 7.245754 20 H 3.580694 4.394984 4.528658 4.675601 5.186926 21 O 4.938569 2.707592 3.070871 2.398656 3.681907 22 O 2.182890 5.399420 5.043009 6.025429 6.092430 11 12 13 14 15 11 C 0.000000 12 H 1.098579 0.000000 13 H 1.097636 1.806123 0.000000 14 H 1.091393 1.804085 1.819221 0.000000 15 C 3.275262 4.371105 3.151413 2.990828 0.000000 16 H 4.119117 5.194475 3.983061 3.625055 1.091854 17 C 3.261427 4.303075 2.684470 3.387389 1.472976 18 H 3.335624 4.286993 2.527142 3.438648 2.189340 19 H 3.501745 4.389656 4.018451 2.964760 2.141883 20 H 4.293007 5.215961 3.952162 4.671357 2.715350 21 O 5.380440 6.020318 4.643677 6.107711 4.868334 22 O 3.509225 4.174513 3.870866 3.866824 3.336843 16 17 18 19 20 16 H 0.000000 17 C 2.200339 0.000000 18 H 2.627945 1.094618 0.000000 19 H 2.530126 3.452728 4.177431 0.000000 20 H 3.543200 2.144194 3.128550 3.895527 0.000000 21 O 5.653577 3.596099 3.923688 6.367018 2.725554 22 O 4.313157 3.600754 4.534761 2.908148 2.642876 21 22 21 O 0.000000 22 O 4.678862 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): 1.3614774 0.6431222 0.5864725 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 424.7162560245 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000295 -0.000034 -0.000113 Rot= 1.000000 0.000062 -0.000024 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) = -0.208242113347 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.00D-05 Max=7.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.70D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.14D-07 Max=8.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.95D-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 -0.000186342 -0.000036237 -0.000426060 2 6 0.000238152 0.000715844 0.000730209 3 6 0.000591092 0.000009711 0.000055156 4 8 0.000495514 0.000318781 0.000399328 5 6 -0.000958998 0.000089037 -0.000027189 6 8 -0.001151930 0.000229809 0.000368507 7 6 0.001100182 -0.000533023 -0.000803027 8 1 0.000176589 -0.000011457 -0.000089540 9 1 0.000067314 -0.000086763 -0.000093659 10 1 0.000071163 -0.000086515 -0.000085183 11 6 -0.000377226 0.000284736 0.000311976 12 1 0.000024689 0.000015596 0.000040377 13 1 -0.000053377 -0.000016719 0.000034010 14 1 -0.000039404 0.000075708 0.000013014 15 6 0.000381965 -0.000061295 0.000115491 16 1 0.000063441 -0.000016670 0.000000247 17 6 0.000404004 -0.000068970 0.000605865 18 1 0.000054829 -0.000079216 0.000051319 19 1 -0.000015239 -0.000015695 -0.000093417 20 1 0.000015080 0.000152710 0.000072098 21 8 0.001371673 -0.000976775 -0.001268890 22 8 -0.002273172 0.000097402 0.000089368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273172 RMS 0.000515809 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004276599 at pt 36 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.42636 # 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 -2.459728 -0.579526 -0.122060 2 6 0 0.455178 -1.278835 0.078795 3 6 0 1.835487 -0.762901 0.162004 4 8 0 1.925183 0.331139 -0.685612 5 6 0 -1.805024 0.387989 0.805874 6 8 0 -1.367237 1.606631 0.324780 7 6 0 3.074006 1.201422 -0.514332 8 1 0 2.827081 1.917713 0.276906 9 1 0 3.968659 0.623867 -0.253585 10 1 0 3.172943 1.687812 -1.489068 11 6 0 -1.305679 1.857055 -1.097580 12 1 0 -1.233702 2.952432 -1.140761 13 1 0 -0.389254 1.393448 -1.484806 14 1 0 -2.200505 1.504358 -1.613389 15 6 0 -1.765860 -1.383172 -0.935916 16 1 0 -2.240569 -2.127375 -1.578714 17 6 0 -0.301740 -1.249076 -1.023515 18 1 0 0.105032 -1.033266 -2.016664 19 1 0 -3.547929 -0.611340 -0.032973 20 1 0 0.064496 -1.584882 1.062629 21 8 0 2.743612 -1.097245 0.879307 22 8 0 -1.629156 0.217611 1.988316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004339 0.000000 3 C 4.308502 1.475929 0.000000 4 O 4.513795 2.310249 1.386874 0.000000 5 C 1.491906 2.900940 3.872007 4.017736 0.000000 6 O 2.484448 3.421640 3.987308 3.672575 1.381375 7 C 5.826479 3.655371 2.418661 1.451387 5.119526 8 H 5.860522 3.985360 2.860446 2.063269 4.906756 9 H 6.541377 4.009402 2.578034 2.109059 5.874819 10 H 6.223866 4.318036 3.243581 2.010723 5.633511 11 C 2.867123 3.783951 4.279912 3.596750 2.455735 12 H 3.874999 4.716275 4.992075 4.129999 3.269887 13 H 3.168053 3.209207 3.508746 2.669051 2.874467 14 H 2.575622 4.202654 4.957995 4.388453 2.693606 15 C 1.337782 2.444081 3.815739 4.077415 2.484427 16 H 2.136752 3.276341 4.637469 4.918883 3.493282 17 C 2.432659 1.337497 2.491899 2.751444 2.878629 18 H 3.220776 2.138658 2.795383 2.635574 3.692560 19 H 1.092305 4.059914 5.389077 5.591883 2.177163 20 H 2.964108 1.101919 2.150160 3.192121 2.730063 21 O 5.324051 2.431198 1.204575 2.271360 4.785540 22 O 2.403948 3.198448 4.037397 4.449281 1.207530 6 7 8 9 10 6 O 0.000000 7 C 4.537945 0.000000 8 H 4.206111 1.095493 0.000000 9 H 5.456383 1.096340 1.805175 0.000000 10 H 4.889772 1.093835 1.814150 1.814266 0.000000 11 C 1.445548 4.466730 4.355755 5.481945 4.498885 12 H 1.994197 4.691993 4.423842 5.768349 4.597728 13 H 2.067969 3.601787 3.704497 4.593426 3.574342 14 H 2.112177 5.396310 5.387086 6.378316 5.378016 15 C 3.269125 5.502923 5.784625 6.113795 5.841977 16 H 4.281215 6.360700 6.744416 6.919524 6.623428 17 C 3.332904 4.202365 4.637798 4.726205 4.573344 18 H 3.823479 4.008197 4.623667 4.558745 4.134574 19 H 3.130942 6.882429 6.865339 7.620597 7.250961 20 H 3.574918 4.394024 4.529614 4.674770 5.184990 21 O 4.951517 2.708368 3.075683 2.397167 3.681041 22 O 2.182964 5.417644 5.067279 6.043731 6.108506 11 12 13 14 15 11 C 0.000000 12 H 1.098588 0.000000 13 H 1.097593 1.806070 0.000000 14 H 1.091406 1.804163 1.819193 0.000000 15 C 3.276733 4.372941 3.147371 2.997618 0.000000 16 H 4.120825 5.197117 3.978993 3.632120 1.091960 17 C 3.265185 4.305226 2.683912 3.396271 1.472855 18 H 3.344963 4.294788 2.533009 3.452197 2.188764 19 H 3.500578 4.391277 4.013006 2.964699 2.141682 20 H 4.288451 5.208403 3.945347 4.672762 2.717549 21 O 5.388203 6.024913 4.648379 6.117692 4.869510 22 O 3.509297 4.174536 3.870726 3.867097 3.336515 16 17 18 19 20 16 H 0.000000 17 C 2.199707 0.000000 18 H 2.625018 1.094707 0.000000 19 H 2.529203 3.453349 4.178178 0.000000 20 H 3.547438 2.144503 3.128573 3.898428 0.000000 21 O 5.651999 3.594156 3.918271 6.375880 2.729296 22 O 4.312365 3.603378 4.540041 2.907655 2.640896 21 22 21 O 0.000000 22 O 4.698919 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): 1.3627350 0.6409914 0.5844421 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 424.5393441385 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000301 -0.000042 -0.000114 Rot= 1.000000 0.000062 -0.000024 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) = -0.208443413163 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.97D-05 Max=7.91D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.69D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.14D-07 Max=8.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.88D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000176523 -0.000047294 -0.000400186 2 6 0.000238359 0.000700307 0.000694238 3 6 0.000575788 0.000014434 0.000049195 4 8 0.000506265 0.000321741 0.000393976 5 6 -0.000938268 0.000083874 -0.000020319 6 8 -0.001144639 0.000222273 0.000356441 7 6 0.001094515 -0.000535053 -0.000784660 8 1 0.000175779 -0.000013604 -0.000087694 9 1 0.000066270 -0.000086949 -0.000092418 10 1 0.000070617 -0.000085178 -0.000082715 11 6 -0.000373048 0.000266880 0.000302549 12 1 0.000021510 0.000014429 0.000038752 13 1 -0.000051191 -0.000015601 0.000034137 14 1 -0.000037560 0.000070888 0.000011707 15 6 0.000374978 -0.000057205 0.000115953 16 1 0.000062215 -0.000016181 0.000000807 17 6 0.000393369 -0.000049568 0.000581467 18 1 0.000052728 -0.000073892 0.000049562 19 1 -0.000014092 -0.000017729 -0.000088650 20 1 0.000015704 0.000147153 0.000068021 21 8 0.001309465 -0.000950795 -0.001232889 22 8 -0.002222242 0.000107069 0.000092726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222242 RMS 0.000503607 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004310744 at pt 36 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.60140 # 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 -2.460938 -0.579864 -0.124710 2 6 0 0.456821 -1.274066 0.083449 3 6 0 1.839232 -0.762715 0.162171 4 8 0 1.927738 0.332768 -0.683633 5 6 0 -1.811402 0.388577 0.805693 6 8 0 -1.373118 1.607762 0.326592 7 6 0 3.081565 1.197742 -0.519682 8 1 0 2.841295 1.917326 0.270596 9 1 0 3.974559 0.616635 -0.261085 10 1 0 3.178891 1.681094 -1.496104 11 6 0 -1.308228 1.858823 -1.095525 12 1 0 -1.232036 2.953962 -1.137707 13 1 0 -0.393140 1.392117 -1.482067 14 1 0 -2.203790 1.509860 -1.612623 15 6 0 -1.763271 -1.383592 -0.935150 16 1 0 -2.235574 -2.128804 -1.578733 17 6 0 -0.299102 -1.249354 -1.019631 18 1 0 0.109425 -1.038974 -2.013322 19 1 0 -3.549498 -0.612868 -0.039998 20 1 0 0.065453 -1.573352 1.068983 21 8 0 2.750382 -1.102150 0.873178 22 8 0 -1.640477 0.218175 1.988879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.006420 0.000000 3 C 4.313606 1.476055 0.000000 4 O 4.517274 2.309530 1.386831 0.000000 5 C 1.491786 2.903593 3.881588 4.025217 0.000000 6 O 2.484498 3.422386 3.995671 3.679921 1.381318 7 C 5.833972 3.655528 2.419030 1.451336 5.133468 8 H 5.874172 3.988198 2.863304 2.062999 4.926559 9 H 6.547199 4.008483 2.577086 2.109171 5.887899 10 H 6.228990 4.317131 3.242956 2.010839 5.645519 11 C 2.866778 3.784226 4.284947 3.601386 2.455490 12 H 3.876118 4.713776 4.993602 4.130499 3.270117 13 H 3.163370 3.206525 3.511453 2.673236 2.872699 14 H 2.578169 4.207820 4.965936 4.395236 2.694345 15 C 1.337733 2.445066 3.816757 4.078322 2.484640 16 H 2.136395 3.277562 4.636916 4.918710 3.493224 17 C 2.433646 1.337466 2.491174 2.752239 2.881263 18 H 3.222483 2.138317 2.793084 2.637425 3.697880 19 H 1.092350 4.062390 5.394603 5.595410 2.176939 20 H 2.965564 1.101825 2.150752 3.189524 2.727833 21 O 5.331643 2.431800 1.204550 2.271430 4.799655 22 O 2.403597 3.202515 4.050603 4.459553 1.207552 6 7 8 9 10 6 O 0.000000 7 C 4.552857 0.000000 8 H 4.226138 1.095478 0.000000 9 H 5.470406 1.096355 1.805206 0.000000 10 H 4.903916 1.093847 1.814113 1.814230 0.000000 11 C 1.445566 4.476484 4.369010 5.490643 4.508469 12 H 1.994075 4.698237 4.432828 5.774097 4.604880 13 H 2.068359 3.610754 3.716079 4.600974 3.583729 14 H 2.111909 5.406193 5.400502 6.387214 5.386665 15 C 3.269926 5.505302 5.792402 6.113752 5.842255 16 H 4.282057 6.360775 6.750243 6.916601 6.621071 17 C 3.336007 4.203230 4.642698 4.724562 4.572853 18 H 3.831233 4.008426 4.628078 4.555286 4.133752 19 H 3.130849 6.890530 6.880449 7.627056 7.256289 20 H 3.569330 4.393149 4.530735 4.673996 5.183106 21 O 4.964437 2.709104 3.080358 2.395701 3.680158 22 O 2.183032 5.436002 5.091747 6.062156 6.124667 11 12 13 14 15 11 C 0.000000 12 H 1.098597 0.000000 13 H 1.097550 1.806015 0.000000 14 H 1.091420 1.804240 1.819165 0.000000 15 C 3.278116 4.374657 3.143396 3.004179 0.000000 16 H 4.122454 5.199625 3.975021 3.638960 1.092066 17 C 3.268770 4.307224 2.683292 3.404811 1.472735 18 H 3.354001 4.302297 2.538702 3.465268 2.188197 19 H 3.499526 4.392934 4.007758 2.964803 2.141476 20 H 4.283914 5.200917 3.938549 4.674043 2.719704 21 O 5.395875 6.029541 4.652986 6.127448 4.870557 22 O 3.509368 4.174554 3.870588 3.867375 3.336268 16 17 18 19 20 16 H 0.000000 17 C 2.199079 0.000000 18 H 2.622140 1.094794 0.000000 19 H 2.528272 3.453964 4.178910 0.000000 20 H 3.551570 2.144804 3.128593 3.901312 0.000000 21 O 5.650277 3.592179 3.912866 6.384495 2.732987 22 O 4.311647 3.606114 4.545348 2.907118 2.639313 21 22 21 O 0.000000 22 O 4.718865 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): 1.3640221 0.6388501 0.5824156 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 424.3619426230 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000306 -0.000049 -0.000115 Rot= 1.000000 0.000061 -0.000025 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) = -0.208639911570 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.94D-05 Max=7.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.67D-07 Max=7.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.13D-07 Max=8.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.87D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.93D-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 -0.000167702 -0.000057431 -0.000375334 2 6 0.000238131 0.000685507 0.000659839 3 6 0.000560918 0.000018958 0.000043400 4 8 0.000517504 0.000323195 0.000387001 5 6 -0.000917855 0.000078796 -0.000013882 6 8 -0.001135932 0.000214506 0.000344554 7 6 0.001087884 -0.000536329 -0.000765982 8 1 0.000174712 -0.000015720 -0.000085777 9 1 0.000065197 -0.000086964 -0.000091105 10 1 0.000070028 -0.000083709 -0.000080218 11 6 -0.000369323 0.000249924 0.000293336 12 1 0.000018288 0.000013389 0.000037189 13 1 -0.000049047 -0.000014411 0.000034199 14 1 -0.000035823 0.000066153 0.000010466 15 6 0.000367611 -0.000053088 0.000116443 16 1 0.000060977 -0.000015694 0.000001357 17 6 0.000382633 -0.000030895 0.000557966 18 1 0.000050665 -0.000068790 0.000047827 19 1 -0.000013047 -0.000019594 -0.000084056 20 1 0.000016256 0.000141849 0.000064167 21 8 0.001249413 -0.000924884 -0.001196879 22 8 -0.002171489 0.000115231 0.000095489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171489 RMS 0.000491605 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004347472 at pt 36 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.77643 # 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 -2.462118 -0.580280 -0.127256 2 6 0 0.458499 -1.269281 0.087980 3 6 0 1.842968 -0.762495 0.162306 4 8 0 1.930414 0.334440 -0.681647 5 6 0 -1.817793 0.389145 0.805551 6 8 0 -1.379094 1.608878 0.328388 7 6 0 3.089262 1.193965 -0.525032 8 1 0 2.855763 1.916776 0.264310 9 1 0 3.980536 0.609220 -0.268656 10 1 0 3.184935 1.674335 -1.503102 11 6 0 -1.310815 1.860519 -1.093485 12 1 0 -1.230602 2.955416 -1.134706 13 1 0 -0.396961 1.390864 -1.479254 14 1 0 -2.206994 1.515115 -1.611930 15 6 0 -1.760673 -1.383993 -0.934362 16 1 0 -2.230560 -2.130226 -1.578706 17 6 0 -0.296473 -1.249510 -1.015814 18 1 0 0.113745 -1.044414 -2.010007 19 1 0 -3.551010 -0.614585 -0.046820 20 1 0 0.066491 -1.561955 1.075138 21 8 0 2.757004 -1.107040 0.867084 22 8 0 -1.651809 0.218791 1.989469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008497 0.000000 3 C 4.318659 1.476181 0.000000 4 O 4.520885 2.308847 1.386783 0.000000 5 C 1.491666 2.906337 3.891171 4.032841 0.000000 6 O 2.484546 3.423207 4.004083 3.687439 1.381264 7 C 5.841574 3.655719 2.419384 1.451290 5.147560 8 H 5.887994 3.991106 2.866121 2.062739 4.946587 9 H 6.553068 4.007580 2.576146 2.109281 5.901099 10 H 6.234217 4.316234 3.242314 2.010954 5.657640 11 C 2.866461 3.784439 4.289937 3.606119 2.455260 12 H 3.877207 4.711272 4.995191 4.131198 3.270342 13 H 3.158827 3.203811 3.514108 2.677477 2.870983 14 H 2.580703 4.212767 4.973692 4.401996 2.695088 15 C 1.337684 2.446030 3.817743 4.079337 2.484870 16 H 2.136039 3.278736 4.636318 4.918638 3.493178 17 C 2.434630 1.337435 2.490453 2.753105 2.883917 18 H 3.224166 2.137982 2.790812 2.639330 3.703147 19 H 1.092397 4.064844 5.400056 5.599076 2.176706 20 H 2.967036 1.101731 2.151341 3.186976 2.725802 21 O 5.339047 2.432376 1.204528 2.271493 4.813640 22 O 2.403256 3.206777 4.063854 4.469961 1.207573 6 7 8 9 10 6 O 0.000000 7 C 4.568007 0.000000 8 H 4.246519 1.095462 0.000000 9 H 5.484653 1.096369 1.805234 0.000000 10 H 4.918232 1.093860 1.814078 1.814197 0.000000 11 C 1.445582 4.486436 4.382595 5.499499 4.518210 12 H 1.993955 4.704852 4.442341 5.780194 4.612359 13 H 2.068740 3.619815 3.727843 4.608578 3.593175 14 H 2.111645 5.416162 5.414159 6.396136 5.395377 15 C 3.270691 5.507748 5.800290 6.113717 5.842592 16 H 4.282862 6.360895 6.756154 6.913647 6.618761 17 C 3.339061 4.204121 4.647652 4.722915 4.572365 18 H 3.838831 4.008639 4.632475 4.551799 4.132888 19 H 3.130781 6.898750 6.895747 7.633550 7.261740 20 H 3.563922 4.392356 4.532003 4.673278 5.181274 21 O 4.977320 2.709799 3.084891 2.394260 3.679261 22 O 2.183095 5.454487 5.116398 6.080697 6.140909 11 12 13 14 15 11 C 0.000000 12 H 1.098605 0.000000 13 H 1.097507 1.805960 0.000000 14 H 1.091433 1.804315 1.819138 0.000000 15 C 3.279412 4.376252 3.139499 3.010503 0.000000 16 H 4.124005 5.202001 3.971153 3.645569 1.092171 17 C 3.272186 4.309076 2.682620 3.413004 1.472617 18 H 3.362740 4.309532 2.544229 3.477857 2.187640 19 H 3.498588 4.394621 4.002714 2.965058 2.141267 20 H 4.279395 5.193506 3.931775 4.675193 2.721817 21 O 5.403461 6.034212 4.657502 6.136977 4.871480 22 O 3.509437 4.174566 3.870457 3.867655 3.336098 16 17 18 19 20 16 H 0.000000 17 C 2.198455 0.000000 18 H 2.619308 1.094880 0.000000 19 H 2.527336 3.454575 4.179627 0.000000 20 H 3.555596 2.145098 3.128610 3.904179 0.000000 21 O 5.648416 3.590171 3.907479 6.392869 2.736621 22 O 4.310998 3.608957 4.550678 2.906536 2.638108 21 22 21 O 0.000000 22 O 4.738693 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): 1.3653399 0.6366983 0.5803930 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 424.1840654868 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000310 -0.000056 -0.000115 Rot= 1.000000 0.000061 -0.000025 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) = -0.208831695734 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.91D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.34D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.66D-07 Max=7.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.13D-07 Max=8.19D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.87D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.93D-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 -0.000159728 -0.000066703 -0.000351479 2 6 0.000237502 0.000671372 0.000626914 3 6 0.000546438 0.000023274 0.000037788 4 8 0.000529001 0.000323266 0.000378577 5 6 -0.000897718 0.000073815 -0.000007843 6 8 -0.001125934 0.000206578 0.000332883 7 6 0.001080337 -0.000536902 -0.000747073 8 1 0.000173409 -0.000017796 -0.000083799 9 1 0.000064094 -0.000086822 -0.000089728 10 1 0.000069401 -0.000082124 -0.000077706 11 6 -0.000366027 0.000233833 0.000284346 12 1 0.000015054 0.000012463 0.000035683 13 1 -0.000046962 -0.000013172 0.000034197 14 1 -0.000034195 0.000061523 0.000009295 15 6 0.000359950 -0.000048948 0.000116900 16 1 0.000059729 -0.000015205 0.000001889 17 6 0.000371864 -0.000012996 0.000535277 18 1 0.000048647 -0.000063910 0.000046115 19 1 -0.000012089 -0.000021301 -0.000079630 20 1 0.000016738 0.000136788 0.000060519 21 8 0.001191438 -0.000899083 -0.001160872 22 8 -0.002120950 0.000122050 0.000097746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120950 RMS 0.000479795 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004386998 at pt 36 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 12.95146 # 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 -2.463273 -0.580772 -0.129697 2 6 0 0.460211 -1.264478 0.092389 3 6 0 1.846694 -0.762240 0.162409 4 8 0 1.933215 0.336149 -0.679660 5 6 0 -1.824198 0.389692 0.805448 6 8 0 -1.385161 1.609980 0.330165 7 6 0 3.097092 1.190095 -0.530380 8 1 0 2.870472 1.916056 0.258054 9 1 0 3.986588 0.601628 -0.276292 10 1 0 3.191075 1.667546 -1.510055 11 6 0 -1.313444 1.862144 -1.091460 12 1 0 -1.229411 2.956798 -1.131756 13 1 0 -0.400717 1.389699 -1.476371 14 1 0 -2.210121 1.520118 -1.611308 15 6 0 -1.758066 -1.384372 -0.933550 16 1 0 -2.225530 -2.131642 -1.578634 17 6 0 -0.293855 -1.249543 -1.012062 18 1 0 0.117991 -1.049590 -2.006722 19 1 0 -3.552469 -0.616486 -0.053442 20 1 0 0.067608 -1.550682 1.081101 21 8 0 2.763479 -1.111911 0.861032 22 8 0 -1.663149 0.219457 1.990084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010571 0.000000 3 C 4.323664 1.476306 0.000000 4 O 4.524634 2.308204 1.386731 0.000000 5 C 1.491547 2.909168 3.900756 4.040615 0.000000 6 O 2.484591 3.424097 4.012537 3.695134 1.381213 7 C 5.849288 3.655941 2.419723 1.451247 5.161800 8 H 5.901977 3.994070 2.868891 2.062490 4.966826 9 H 6.558984 4.006696 2.575217 2.109390 5.914416 10 H 6.239549 4.315346 3.241659 2.011066 5.669870 11 C 2.866171 3.784589 4.294887 3.610961 2.455045 12 H 3.878266 4.708771 4.996852 4.132118 3.270561 13 H 3.154429 3.201072 3.516717 2.681783 2.869323 14 H 2.583214 4.217491 4.981263 4.408740 2.695832 15 C 1.337636 2.446974 3.818701 4.080467 2.485113 16 H 2.135683 3.279863 4.635678 4.918670 3.493142 17 C 2.435610 1.337405 2.489738 2.754043 2.886587 18 H 3.225824 2.137653 2.788568 2.641288 3.708360 19 H 1.092446 4.067280 5.405442 5.602891 2.176466 20 H 2.968520 1.101635 2.151926 3.184478 2.723962 21 O 5.346269 2.432926 1.204507 2.271551 4.827493 22 O 2.402922 3.211226 4.077147 4.480512 1.207593 6 7 8 9 10 6 O 0.000000 7 C 4.583386 0.000000 8 H 4.267235 1.095447 0.000000 9 H 5.499114 1.096384 1.805260 0.000000 10 H 4.932713 1.093872 1.814043 1.814165 0.000000 11 C 1.445597 4.496586 4.396504 5.508515 4.528110 12 H 1.993839 4.711848 4.452387 5.786647 4.620170 13 H 2.069113 3.628968 3.739781 4.616242 3.602680 14 H 2.111387 5.426217 5.428048 6.405083 5.404156 15 C 3.271418 5.510262 5.808280 6.113693 5.842993 16 H 4.283628 6.361059 6.762139 6.910664 6.616506 17 C 3.342064 4.205041 4.652653 4.721269 4.571886 18 H 3.846273 4.008841 4.636854 4.548291 4.131991 19 H 3.130739 6.907088 6.911221 7.640082 7.267318 20 H 3.558683 4.391640 4.533402 4.672618 5.179491 21 O 4.990162 2.710453 3.089274 2.392847 3.678352 22 O 2.183154 5.473095 5.141215 6.099348 6.157225 11 12 13 14 15 11 C 0.000000 12 H 1.098614 0.000000 13 H 1.097466 1.805905 0.000000 14 H 1.091446 1.804387 1.819109 0.000000 15 C 3.280623 4.377730 3.135685 3.016583 0.000000 16 H 4.125478 5.204247 3.967398 3.651939 1.092277 17 C 3.275433 4.310789 2.681902 3.420847 1.472501 18 H 3.371187 4.316503 2.549600 3.489965 2.187092 19 H 3.497760 4.396331 3.997880 2.965455 2.141055 20 H 4.274893 5.186172 3.925027 4.676209 2.723887 21 O 5.410964 6.038938 4.661936 6.146278 4.872282 22 O 3.509506 4.174572 3.870338 3.867935 3.336002 16 17 18 19 20 16 H 0.000000 17 C 2.197834 0.000000 18 H 2.616523 1.094965 0.000000 19 H 2.526396 3.455181 4.180330 0.000000 20 H 3.559520 2.145383 3.128623 3.907028 0.000000 21 O 5.646418 3.588135 3.902115 6.401009 2.740196 22 O 4.310417 3.611898 4.556029 2.905913 2.637265 21 22 21 O 0.000000 22 O 4.758396 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): 1.3666894 0.6345362 0.5783742 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 424.0057270270 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000314 -0.000063 -0.000116 Rot= 1.000000 0.000061 -0.000026 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) = -0.209018849886 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.88D-05 Max=7.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.64D-07 Max=7.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.13D-07 Max=8.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000152469 -0.000075163 -0.000328598 2 6 0.000236502 0.000657830 0.000595379 3 6 0.000532313 0.000027377 0.000032372 4 8 0.000540553 0.000322067 0.000368869 5 6 -0.000877812 0.000068941 -0.000002171 6 8 -0.001114772 0.000198552 0.000321456 7 6 0.001071921 -0.000536817 -0.000728006 8 1 0.000171889 -0.000019823 -0.000081770 9 1 0.000062963 -0.000086534 -0.000088295 10 1 0.000068742 -0.000080437 -0.000075189 11 6 -0.000363132 0.000218578 0.000275582 12 1 0.000011834 0.000011641 0.000034233 13 1 -0.000044947 -0.000011902 0.000034135 14 1 -0.000032678 0.000057017 0.000008200 15 6 0.000352069 -0.000044793 0.000117278 16 1 0.000058473 -0.000014712 0.000002396 17 6 0.000361119 0.000004095 0.000513329 18 1 0.000046678 -0.000059256 0.000044424 19 1 -0.000011208 -0.000022859 -0.000075367 20 1 0.000017153 0.000131954 0.000057062 21 8 0.001135469 -0.000873427 -0.001124888 22 8 -0.002070661 0.000127672 0.000099568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070661 RMS 0.000468172 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004429266 at pt 36 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 13.12650 # 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 -2.464405 -0.581337 -0.132034 2 6 0 0.461956 -1.259653 0.096680 3 6 0 1.850413 -0.761950 0.162481 4 8 0 1.936148 0.337889 -0.677680 5 6 0 -1.830616 0.390217 0.805383 6 8 0 -1.391314 1.611064 0.331925 7 6 0 3.105052 1.186132 -0.535721 8 1 0 2.885410 1.915161 0.251835 9 1 0 3.992713 0.593867 -0.283990 10 1 0 3.197307 1.660736 -1.516956 11 6 0 -1.316118 1.863701 -1.089450 12 1 0 -1.228473 2.958114 -1.128857 13 1 0 -0.404410 1.388626 -1.473421 14 1 0 -2.213176 1.524864 -1.610754 15 6 0 -1.755454 -1.384729 -0.932714 16 1 0 -2.220486 -2.133050 -1.578516 17 6 0 -0.291250 -1.249453 -1.008375 18 1 0 0.122163 -1.054503 -2.003470 19 1 0 -3.553879 -0.618567 -0.059863 20 1 0 0.068800 -1.539528 1.086876 21 8 0 2.769808 -1.116761 0.855025 22 8 0 -1.674493 0.220168 1.990724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012642 0.000000 3 C 4.328627 1.476432 0.000000 4 O 4.528529 2.307600 1.386674 0.000000 5 C 1.491428 2.912082 3.910344 4.048546 0.000000 6 O 2.484633 3.425050 4.021032 3.703009 1.381165 7 C 5.857112 3.656193 2.420047 1.451208 5.176182 8 H 5.916112 3.997080 2.871607 2.062252 4.987261 9 H 6.564950 4.005832 2.574301 2.109497 5.927847 10 H 6.244989 4.314469 3.240994 2.011177 5.682209 11 C 2.865906 3.784679 4.299801 3.615922 2.454844 12 H 3.879290 4.706278 4.998596 4.133275 3.270772 13 H 3.150183 3.198311 3.519287 2.686162 2.867723 14 H 2.585694 4.221990 4.988650 4.415476 2.696571 15 C 1.337587 2.447898 3.819631 4.081713 2.485370 16 H 2.135327 3.280945 4.634997 4.918806 3.493115 17 C 2.436587 1.337374 2.489032 2.755053 2.889271 18 H 3.227459 2.137330 2.786356 2.643297 3.713518 19 H 1.092496 4.069697 5.410764 5.606862 2.176220 20 H 2.970017 1.101540 2.152505 3.182034 2.722303 21 O 5.353312 2.433451 1.204489 2.271602 4.841213 22 O 2.402597 3.215850 4.090476 4.491210 1.207611 6 7 8 9 10 6 O 0.000000 7 C 4.598987 0.000000 8 H 4.288270 1.095431 0.000000 9 H 5.513781 1.096398 1.805283 0.000000 10 H 4.947350 1.093885 1.814010 1.814135 0.000000 11 C 1.445610 4.506935 4.410730 5.517693 4.538168 12 H 1.993726 4.719234 4.462969 5.793466 4.628320 13 H 2.069476 3.638215 3.751888 4.623968 3.612244 14 H 2.111135 5.436357 5.442164 6.414056 5.413002 15 C 3.272107 5.512844 5.816361 6.113683 5.843462 16 H 4.284355 6.361269 6.768188 6.907656 6.614309 17 C 3.345012 4.205989 4.657691 4.719629 4.571421 18 H 3.853560 4.009035 4.641211 4.544766 4.131069 19 H 3.130725 6.915543 6.926860 7.646652 7.273023 20 H 3.553605 4.390998 4.534916 4.672017 5.177759 21 O 5.002958 2.711065 3.093502 2.391464 3.677436 22 O 2.183208 5.491817 5.166184 6.118104 6.173613 11 12 13 14 15 11 C 0.000000 12 H 1.098624 0.000000 13 H 1.097424 1.805850 0.000000 14 H 1.091458 1.804458 1.819080 0.000000 15 C 3.281749 4.379094 3.131962 3.022413 0.000000 16 H 4.126874 5.206365 3.963758 3.658064 1.092383 17 C 3.278515 4.312369 2.681145 3.428338 1.472386 18 H 3.379349 4.323223 2.554821 3.501595 2.186553 19 H 3.497038 4.398057 3.993260 2.965982 2.140842 20 H 4.270405 5.178916 3.918308 4.677085 2.725915 21 O 5.418388 6.043727 4.666292 6.155353 4.872968 22 O 3.509574 4.174574 3.870234 3.868212 3.335977 16 17 18 19 20 16 H 0.000000 17 C 2.197216 0.000000 18 H 2.613781 1.095048 0.000000 19 H 2.525451 3.455784 4.181020 0.000000 20 H 3.563343 2.145660 3.128632 3.909857 0.000000 21 O 5.644289 3.586075 3.896780 6.408918 2.743707 22 O 4.309898 3.614934 4.561398 2.905250 2.636767 21 22 21 O 0.000000 22 O 4.777970 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): 1.3680714 0.6323641 0.5763593 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 423.8269415482 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000318 -0.000070 -0.000116 Rot= 1.000000 0.000060 -0.000026 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) = -0.209201455716 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.85D-05 Max=8.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.63D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.12D-07 Max=8.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.91D-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 -0.000145813 -0.000082859 -0.000306668 2 6 0.000235161 0.000644803 0.000565151 3 6 0.000518518 0.000031264 0.000027164 4 8 0.000551978 0.000319707 0.000358032 5 6 -0.000858115 0.000064183 0.000003157 6 8 -0.001102554 0.000190491 0.000310300 7 6 0.001062684 -0.000536118 -0.000708843 8 1 0.000170171 -0.000021795 -0.000079698 9 1 0.000061804 -0.000086116 -0.000086815 10 1 0.000068053 -0.000078665 -0.000072676 11 6 -0.000360614 0.000204135 0.000267044 12 1 0.000008653 0.000010908 0.000032834 13 1 -0.000043015 -0.000010619 0.000034014 14 1 -0.000031270 0.000052651 0.000007186 15 6 0.000344031 -0.000040628 0.000117538 16 1 0.000057213 -0.000014214 0.000002877 17 6 0.000350447 0.000020356 0.000492066 18 1 0.000044763 -0.000054824 0.000042757 19 1 -0.000010391 -0.000024276 -0.000071264 20 1 0.000017503 0.000127338 0.000053783 21 8 0.001081441 -0.000847941 -0.001088954 22 8 -0.002020648 0.000132219 0.000101015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020648 RMS 0.000456730 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004474667 at pt 36 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 13.30153 # 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 -2.465517 -0.581973 -0.134268 2 6 0 0.463732 -1.254805 0.100854 3 6 0 1.854124 -0.761625 0.162520 4 8 0 1.939217 0.339656 -0.675714 5 6 0 -1.837046 0.390720 0.805356 6 8 0 -1.397549 1.612129 0.333666 7 6 0 3.113139 1.182078 -0.541051 8 1 0 2.900567 1.914086 0.245659 9 1 0 3.998908 0.585943 -0.291744 10 1 0 3.203632 1.653913 -1.523798 11 6 0 -1.318842 1.865191 -1.087456 12 1 0 -1.227798 2.959366 -1.126006 13 1 0 -0.408042 1.387653 -1.470407 14 1 0 -2.216164 1.529352 -1.610266 15 6 0 -1.752838 -1.385062 -0.931855 16 1 0 -2.215428 -2.134449 -1.578354 17 6 0 -0.288658 -1.249241 -1.004753 18 1 0 0.126259 -1.059158 -2.000255 19 1 0 -3.555243 -0.620824 -0.066086 20 1 0 0.070065 -1.528484 1.092471 21 8 0 2.775990 -1.121587 0.849067 22 8 0 -1.685838 0.220920 1.991388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.014712 0.000000 3 C 4.333550 1.476557 0.000000 4 O 4.532576 2.307037 1.386614 0.000000 5 C 1.491309 2.915074 3.919933 4.056641 0.000000 6 O 2.484673 3.426059 4.029563 3.711070 1.381119 7 C 5.865045 3.656473 2.420354 1.451172 5.190703 8 H 5.930388 4.000125 2.874262 2.062026 5.007881 9 H 6.570968 4.004992 2.573401 2.109602 5.941389 10 H 6.250539 4.313605 3.240319 2.011284 5.694652 11 C 2.865666 3.784709 4.304685 3.621013 2.454656 12 H 3.880280 4.703796 5.000432 4.134686 3.270977 13 H 3.146092 3.195533 3.521823 2.690624 2.866186 14 H 2.588134 4.226264 4.995858 4.422211 2.697303 15 C 1.337538 2.448803 3.820538 4.083079 2.485638 16 H 2.134973 3.281983 4.634279 4.919048 3.493097 17 C 2.437562 1.337343 2.488335 2.756136 2.891968 18 H 3.229073 2.137012 2.784176 2.645355 3.718624 19 H 1.092548 4.072095 5.416026 5.610994 2.175967 20 H 2.971523 1.101444 2.153079 3.179647 2.720818 21 O 5.360180 2.433949 1.204474 2.271647 4.854800 22 O 2.402280 3.220642 4.103838 4.502061 1.207629 6 7 8 9 10 6 O 0.000000 7 C 4.614800 0.000000 8 H 4.309608 1.095416 0.000000 9 H 5.528648 1.096411 1.805304 0.000000 10 H 4.962136 1.093897 1.813978 1.814107 0.000000 11 C 1.445622 4.517484 4.425267 5.527034 4.548385 12 H 1.993617 4.727014 4.474089 5.800655 4.636812 13 H 2.069829 3.647558 3.764160 4.631760 3.621870 14 H 2.110890 5.446586 5.456502 6.423056 5.421918 15 C 3.272756 5.515494 5.824525 6.113689 5.844003 16 H 4.285043 6.361523 6.774294 6.904627 6.612177 17 C 3.347902 4.206965 4.662759 4.717998 4.570974 18 H 3.860693 4.009222 4.645545 4.541231 4.130132 19 H 3.130739 6.924115 6.942653 7.653261 7.278856 20 H 3.548679 4.390426 4.536531 4.671473 5.176076 21 O 5.015702 2.711636 3.097569 2.390113 3.676516 22 O 2.183258 5.510649 5.191290 6.136960 6.190067 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.097384 1.805795 0.000000 14 H 1.091470 1.804526 1.819051 0.000000 15 C 3.282790 4.380345 3.128332 3.027990 0.000000 16 H 4.128192 5.208357 3.960239 3.663940 1.092488 17 C 3.281434 4.313823 2.680354 3.435478 1.472273 18 H 3.387232 4.329702 2.559902 3.512752 2.186023 19 H 3.496421 4.399795 3.988855 2.966628 2.140626 20 H 4.265932 5.171739 3.911621 4.677819 2.727901 21 O 5.425736 6.048588 4.670579 6.164204 4.873540 22 O 3.509643 4.174570 3.870148 3.868482 3.336018 16 17 18 19 20 16 H 0.000000 17 C 2.196601 0.000000 18 H 2.611082 1.095130 0.000000 19 H 2.524503 3.456383 4.181699 0.000000 20 H 3.567068 2.145928 3.128638 3.912666 0.000000 21 O 5.642031 3.583994 3.891479 6.416602 2.747151 22 O 4.309441 3.618059 4.566783 2.904549 2.636600 21 22 21 O 0.000000 22 O 4.797409 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): 1.3694865 0.6301823 0.5743484 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 423.6477234496 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000321 -0.000076 -0.000115 Rot= 1.000000 0.000060 -0.000026 0.000037 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) = -0.209379592679 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.82D-05 Max=8.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.61D-07 Max=7.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.12D-07 Max=8.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000139662 -0.000089829 -0.000285671 2 6 0.000233510 0.000632223 0.000536160 3 6 0.000505028 0.000034931 0.000022173 4 8 0.000563118 0.000316288 0.000346209 5 6 -0.000838598 0.000059548 0.000008166 6 8 -0.001089391 0.000182450 0.000299433 7 6 0.001052670 -0.000534850 -0.000689641 8 1 0.000168271 -0.000023707 -0.000077593 9 1 0.000060617 -0.000085576 -0.000085294 10 1 0.000067340 -0.000076819 -0.000070173 11 6 -0.000358443 0.000190481 0.000258734 12 1 0.000005531 0.000010254 0.000031484 13 1 -0.000041175 -0.000009339 0.000033835 14 1 -0.000029971 0.000048442 0.000006252 15 6 0.000335889 -0.000036464 0.000117653 16 1 0.000055950 -0.000013709 0.000003327 17 6 0.000339885 0.000035768 0.000471444 18 1 0.000042904 -0.000050612 0.000041112 19 1 -0.000009630 -0.000025558 -0.000067316 20 1 0.000017793 0.000122924 0.000050670 21 8 0.001029301 -0.000822648 -0.001053094 22 8 -0.001970937 0.000135801 0.000102131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970937 RMS 0.000445466 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004523286 at pt 36 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 13.47657 # 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 -2.466611 -0.582678 -0.136401 2 6 0 0.465537 -1.249930 0.104911 3 6 0 1.857828 -0.761266 0.162527 4 8 0 1.942425 0.341445 -0.673770 5 6 0 -1.843487 0.391201 0.805367 6 8 0 -1.403862 1.613175 0.335389 7 6 0 3.121350 1.177934 -0.546369 8 1 0 2.915929 1.912825 0.239531 9 1 0 4.005172 0.577860 -0.299551 10 1 0 3.210049 1.647085 -1.530577 11 6 0 -1.321619 1.866617 -1.085475 12 1 0 -1.227394 2.960561 -1.123204 13 1 0 -0.411616 1.386781 -1.467332 14 1 0 -2.219093 1.533581 -1.609839 15 6 0 -1.750220 -1.385371 -0.930974 16 1 0 -2.210360 -2.135836 -1.578147 17 6 0 -0.286080 -1.248907 -1.001197 18 1 0 0.130281 -1.063559 -1.997078 19 1 0 -3.556563 -0.623252 -0.072110 20 1 0 0.071399 -1.517545 1.097889 21 8 0 2.782027 -1.126389 0.843164 22 8 0 -1.697181 0.221709 1.992074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.016778 0.000000 3 C 4.338436 1.476681 0.000000 4 O 4.536779 2.306516 1.386550 0.000000 5 C 1.491191 2.918140 3.929523 4.064904 0.000000 6 O 2.484711 3.427119 4.038128 3.719319 1.381075 7 C 5.873086 3.656779 2.420644 1.451141 5.205358 8 H 5.944796 4.003194 2.876850 2.061811 5.028673 9 H 6.577039 4.004175 2.572520 2.109705 5.955039 10 H 6.256200 4.312756 3.239638 2.011389 5.707198 11 C 2.865448 3.784682 4.309543 3.626242 2.454482 12 H 3.881234 4.701332 5.002369 4.136364 3.271172 13 H 3.142157 3.192741 3.524333 2.695177 2.864716 14 H 2.590528 4.230313 5.002888 4.428956 2.698024 15 C 1.337490 2.449690 3.821422 4.084565 2.485917 16 H 2.134619 3.282978 4.633524 4.919394 3.493086 17 C 2.438534 1.337313 2.487648 2.757293 2.894675 18 H 3.230667 2.136701 2.782031 2.647460 3.723678 19 H 1.092600 4.074476 5.421230 5.615292 2.175709 20 H 2.973036 1.101348 2.153646 3.177319 2.719498 21 O 5.366877 2.434421 1.204460 2.271686 4.868252 22 O 2.401971 3.225594 4.117229 4.513069 1.207645 6 7 8 9 10 6 O 0.000000 7 C 4.630819 0.000000 8 H 4.331233 1.095400 0.000000 9 H 5.543706 1.096425 1.805322 0.000000 10 H 4.977063 1.093908 1.813947 1.814081 0.000000 11 C 1.445632 4.528233 4.440112 5.536540 4.558763 12 H 1.993511 4.735195 4.485747 5.808219 4.645651 13 H 2.070172 3.656999 3.776594 4.639620 3.631558 14 H 2.110652 5.456903 5.471056 6.432086 5.430907 15 C 3.273364 5.518210 5.832763 6.113714 5.844620 16 H 4.285690 6.361821 6.780446 6.901579 6.610113 17 C 3.350733 4.207970 4.667850 4.716379 4.570551 18 H 3.867674 4.009407 4.649851 4.537690 4.129187 19 H 3.130780 6.932801 6.958590 7.659911 7.284820 20 H 3.543897 4.389920 4.538235 4.670988 5.174442 21 O 5.028390 2.712166 3.101471 2.388796 3.675596 22 O 2.183304 5.529585 5.216519 6.155909 6.206583 11 12 13 14 15 11 C 0.000000 12 H 1.098642 0.000000 13 H 1.097343 1.805741 0.000000 14 H 1.091481 1.804592 1.819020 0.000000 15 C 3.283747 4.381486 3.124799 3.033311 0.000000 16 H 4.129433 5.210226 3.956841 3.669564 1.092593 17 C 3.284195 4.315157 2.679533 3.442270 1.472161 18 H 3.394844 4.335952 2.564849 3.523443 2.185503 19 H 3.495902 4.401539 3.984667 2.967384 2.140408 20 H 4.261471 5.164644 3.904968 4.678410 2.729844 21 O 5.433014 6.053529 4.674802 6.172833 4.874002 22 O 3.509712 4.174562 3.870085 3.868744 3.336124 16 17 18 19 20 16 H 0.000000 17 C 2.195989 0.000000 18 H 2.608425 1.095211 0.000000 19 H 2.523553 3.456979 4.182366 0.000000 20 H 3.570697 2.146187 3.128640 3.915452 0.000000 21 O 5.639651 3.581893 3.886217 6.424064 2.750526 22 O 4.309042 3.621269 4.572183 2.903810 2.636749 21 22 21 O 0.000000 22 O 4.816707 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): 1.3709348 0.6279911 0.5723417 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 423.4680870555 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000324 -0.000082 -0.000115 Rot= 1.000000 0.000059 -0.000027 0.000037 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) = -0.209553338252 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.79D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.60D-07 Max=7.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.11D-07 Max=7.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.89D-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 -0.000133938 -0.000096117 -0.000265587 2 6 0.000231585 0.000620025 0.000508346 3 6 0.000491814 0.000038376 0.000017407 4 8 0.000573835 0.000311902 0.000333535 5 6 -0.000819241 0.000055042 0.000012874 6 8 -0.001075380 0.000174478 0.000288868 7 6 0.001041924 -0.000533049 -0.000670451 8 1 0.000166204 -0.000025553 -0.000075461 9 1 0.000059405 -0.000084926 -0.000083739 10 1 0.000066607 -0.000074913 -0.000067689 11 6 -0.000356599 0.000177596 0.000250648 12 1 0.000002487 0.000009671 0.000030180 13 1 -0.000039435 -0.000008074 0.000033602 14 1 -0.000028779 0.000044403 0.000005403 15 6 0.000327692 -0.000032313 0.000117604 16 1 0.000054687 -0.000013196 0.000003743 17 6 0.000329467 0.000050330 0.000451420 18 1 0.000041102 -0.000046620 0.000039493 19 1 -0.000008918 -0.000026711 -0.000063523 20 1 0.000018027 0.000118698 0.000047711 21 8 0.000979004 -0.000797564 -0.001017337 22 8 -0.001921548 0.000138515 0.000102954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921548 RMS 0.000434375 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004574909 at pt 36 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 13.65160 # 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 -2.467689 -0.583449 -0.138432 2 6 0 0.467370 -1.245028 0.108855 3 6 0 1.861526 -0.760872 0.162502 4 8 0 1.945775 0.343249 -0.671853 5 6 0 -1.849938 0.391658 0.805414 6 8 0 -1.410250 1.614200 0.337094 7 6 0 3.129682 1.173702 -0.551672 8 1 0 2.931488 1.911373 0.233456 9 1 0 4.011500 0.569625 -0.307407 10 1 0 3.216556 1.640260 -1.537287 11 6 0 -1.324454 1.867980 -1.083509 12 1 0 -1.227266 2.961701 -1.120450 13 1 0 -0.415135 1.386016 -1.464201 14 1 0 -2.221970 1.537550 -1.609471 15 6 0 -1.747601 -1.385653 -0.930071 16 1 0 -2.205283 -2.137209 -1.577898 17 6 0 -0.283518 -1.248452 -0.997707 18 1 0 0.134227 -1.067711 -1.993942 19 1 0 -3.557843 -0.625848 -0.077938 20 1 0 0.072799 -1.506706 1.103136 21 8 0 2.787919 -1.131162 0.837320 22 8 0 -1.708519 0.222532 1.992781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.018843 0.000000 3 C 4.343287 1.476806 0.000000 4 O 4.541142 2.306038 1.386482 0.000000 5 C 1.491072 2.921276 3.939114 4.073340 0.000000 6 O 2.484746 3.428226 4.046723 3.727761 1.381034 7 C 5.881234 3.657110 2.420917 1.451114 5.220143 8 H 5.959325 4.006279 2.879366 2.061608 5.049624 9 H 6.583162 4.003385 2.571658 2.109807 5.968793 10 H 6.261974 4.311924 3.238954 2.011491 5.719844 11 C 2.865251 3.784598 4.314380 3.631620 2.454321 12 H 3.882151 4.698888 5.004413 4.138324 3.271360 13 H 3.138380 3.189939 3.526823 2.699829 2.863312 14 H 2.592869 4.234139 5.009748 4.435717 2.698731 15 C 1.337441 2.450559 3.822285 4.086173 2.486205 16 H 2.134265 3.283931 4.632735 4.919846 3.493081 17 C 2.439505 1.337283 2.486973 2.758522 2.897391 18 H 3.232243 2.136395 2.779921 2.649610 3.728682 19 H 1.092654 4.076839 5.426380 5.619759 2.175447 20 H 2.974554 1.101252 2.154206 3.175053 2.718334 21 O 5.373406 2.434866 1.204449 2.271717 4.881568 22 O 2.401669 3.230697 4.130644 4.524237 1.207660 6 7 8 9 10 6 O 0.000000 7 C 4.647035 0.000000 8 H 4.353131 1.095384 0.000000 9 H 5.558947 1.096438 1.805339 0.000000 10 H 4.992126 1.093920 1.813918 1.814057 0.000000 11 C 1.445642 4.539185 4.455258 5.546211 4.569304 12 H 1.993409 4.743780 4.497943 5.816162 4.654838 13 H 2.070504 3.666541 3.789186 4.647555 3.641314 14 H 2.110422 5.467313 5.485823 6.441149 5.439975 15 C 3.273931 5.520994 5.841066 6.113760 5.845315 16 H 4.286297 6.362164 6.786637 6.898513 6.608121 17 C 3.353505 4.209004 4.672957 4.714774 4.570155 18 H 3.874505 4.009592 4.654129 4.534149 4.128243 19 H 3.130849 6.941599 6.974659 7.666600 7.290914 20 H 3.539252 4.389477 4.540012 4.670561 5.172855 21 O 5.041018 2.712655 3.105203 2.387515 3.674680 22 O 2.183346 5.548618 5.241858 6.174946 6.223158 11 12 13 14 15 11 C 0.000000 12 H 1.098651 0.000000 13 H 1.097304 1.805687 0.000000 14 H 1.091492 1.804656 1.818988 0.000000 15 C 3.284620 4.382520 3.121363 3.038376 0.000000 16 H 4.130596 5.211973 3.953564 3.674933 1.092699 17 C 3.286800 4.316377 2.678686 3.448718 1.472052 18 H 3.402194 4.341983 2.569670 3.533677 2.184991 19 H 3.495480 4.403286 3.980694 2.968239 2.140189 20 H 4.257022 5.157631 3.898350 4.678856 2.731746 21 O 5.440225 6.058556 4.678968 6.181246 4.874359 22 O 3.509782 4.174549 3.870047 3.868995 3.336292 16 17 18 19 20 16 H 0.000000 17 C 2.195380 0.000000 18 H 2.605807 1.095291 0.000000 19 H 2.522600 3.457573 4.183025 0.000000 20 H 3.574232 2.146438 3.128639 3.918214 0.000000 21 O 5.637151 3.579777 3.880999 6.431308 2.753828 22 O 4.308701 3.624561 4.577598 2.903036 2.637200 21 22 21 O 0.000000 22 O 4.835859 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): 1.3724167 0.6257908 0.5703391 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 423.2880461904 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000326 -0.000088 -0.000115 Rot= 1.000000 0.000059 -0.000027 0.000037 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) = -0.209722768071 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.77D-05 Max=8.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.58D-07 Max=7.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.11D-07 Max=7.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.88D-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 -0.000128567 -0.000101749 -0.000246400 2 6 0.000229403 0.000608145 0.000481649 3 6 0.000478871 0.000041596 0.000012869 4 8 0.000584008 0.000306641 0.000320141 5 6 -0.000800033 0.000050674 0.000017289 6 8 -0.001060616 0.000166617 0.000278621 7 6 0.001030490 -0.000530756 -0.000651319 8 1 0.000163987 -0.000027331 -0.000073310 9 1 0.000058168 -0.000084176 -0.000082156 10 1 0.000065854 -0.000072957 -0.000065230 11 6 -0.000355055 0.000165462 0.000242781 12 1 -0.000000461 0.000009147 0.000028922 13 1 -0.000037803 -0.000006834 0.000033314 14 1 -0.000027693 0.000040544 0.000004637 15 6 0.000319476 -0.000028181 0.000117374 16 1 0.000053425 -0.000012677 0.000004125 17 6 0.000319220 0.000064026 0.000431971 18 1 0.000039360 -0.000042833 0.000037900 19 1 -0.000008247 -0.000027742 -0.000059879 20 1 0.000018208 0.000114649 0.000044897 21 8 0.000930503 -0.000772703 -0.000981713 22 8 -0.001872497 0.000140439 0.000103516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872497 RMS 0.000423455 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004629696 at pt 36 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 13.82663 # 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 -2.468751 -0.584285 -0.140364 2 6 0 0.469230 -1.240095 0.112686 3 6 0 1.865217 -0.760444 0.162446 4 8 0 1.949271 0.345065 -0.669971 5 6 0 -1.856397 0.392093 0.805498 6 8 0 -1.416710 1.615203 0.338781 7 6 0 3.138132 1.169382 -0.556956 8 1 0 2.947233 1.909728 0.227441 9 1 0 4.017890 0.561241 -0.315308 10 1 0 3.223153 1.633445 -1.543922 11 6 0 -1.327349 1.869283 -1.081557 12 1 0 -1.227419 2.962792 -1.117743 13 1 0 -0.418606 1.385358 -1.461018 14 1 0 -2.224802 1.541263 -1.609156 15 6 0 -1.744981 -1.385908 -0.929146 16 1 0 -2.200199 -2.138568 -1.577606 17 6 0 -0.280971 -1.247876 -0.994283 18 1 0 0.138100 -1.071619 -1.990851 19 1 0 -3.559083 -0.628606 -0.083570 20 1 0 0.074262 -1.495959 1.108215 21 8 0 2.793666 -1.135906 0.831540 22 8 0 -1.719848 0.223386 1.993509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.020904 0.000000 3 C 4.348104 1.476929 0.000000 4 O 4.545668 2.305603 1.386410 0.000000 5 C 1.490955 2.924478 3.948705 4.081952 0.000000 6 O 2.484777 3.429376 4.055347 3.736397 1.380996 7 C 5.889486 3.657463 2.421173 1.451090 5.235053 8 H 5.973965 4.009370 2.881805 2.061418 5.070722 9 H 6.589337 4.002622 2.570818 2.109906 5.982648 10 H 6.267861 4.311111 3.238269 2.011589 5.732588 11 C 2.865072 3.784462 4.319200 3.637154 2.454173 12 H 3.883030 4.696470 5.006572 4.140574 3.271539 13 H 3.134759 3.187130 3.529298 2.704590 2.861978 14 H 2.595152 4.237747 5.016441 4.442504 2.699420 15 C 1.337393 2.451410 3.823128 4.087902 2.486502 16 H 2.133913 3.284843 4.631912 4.920400 3.493083 17 C 2.440474 1.337252 2.486310 2.759823 2.900117 18 H 3.233801 2.136094 2.777850 2.651803 3.733636 19 H 1.092708 4.079184 5.431476 5.624399 2.175180 20 H 2.976074 1.101156 2.154758 3.172850 2.717319 21 O 5.379770 2.435284 1.204440 2.271742 4.894747 22 O 2.401375 3.235945 4.144081 4.535567 1.207674 6 7 8 9 10 6 O 0.000000 7 C 4.663442 0.000000 8 H 4.375287 1.095368 0.000000 9 H 5.574365 1.096451 1.805353 0.000000 10 H 5.007318 1.093932 1.813889 1.814035 0.000000 11 C 1.445650 4.550340 4.470701 5.556051 4.580008 12 H 1.993311 4.752772 4.510674 5.824484 4.664374 13 H 2.070826 3.676188 3.801937 4.655568 3.651141 14 H 2.110199 5.477817 5.500800 6.450247 5.449125 15 C 3.274457 5.523842 5.849426 6.113827 5.846093 16 H 4.286863 6.362550 6.792860 6.895433 6.606207 17 C 3.356216 4.210067 4.678073 4.713186 4.569792 18 H 3.881190 4.009780 4.658376 4.530612 4.127308 19 H 3.130946 6.950506 6.990851 7.673328 7.297138 20 H 3.534736 4.389093 4.541853 4.670193 5.171317 21 O 5.053581 2.713103 3.108762 2.386272 3.673770 22 O 2.183386 5.567742 5.267295 6.194064 6.239788 11 12 13 14 15 11 C 0.000000 12 H 1.098661 0.000000 13 H 1.097265 1.805634 0.000000 14 H 1.091503 1.804717 1.818955 0.000000 15 C 3.285410 4.383449 3.118024 3.043184 0.000000 16 H 4.131683 5.213602 3.950407 3.680049 1.092804 17 C 3.289256 4.317491 2.677817 3.454828 1.471945 18 H 3.409291 4.347807 2.574369 3.543466 2.184489 19 H 3.495149 4.405032 3.976934 2.969183 2.139969 20 H 4.252585 5.150701 3.891769 4.679158 2.733605 21 O 5.447373 6.063675 4.683085 6.189447 4.874612 22 O 3.509853 4.174532 3.870035 3.869234 3.336521 16 17 18 19 20 16 H 0.000000 17 C 2.194774 0.000000 18 H 2.603228 1.095370 0.000000 19 H 2.521645 3.458165 4.183676 0.000000 20 H 3.577674 2.146680 3.128634 3.920949 0.000000 21 O 5.634537 3.577648 3.875829 6.438338 2.757054 22 O 4.308414 3.627931 4.583027 2.902228 2.637939 21 22 21 O 0.000000 22 O 4.854859 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): 1.3739321 0.6235819 0.5683410 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 423.1076145249 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000328 -0.000093 -0.000114 Rot= 1.000000 0.000058 -0.000027 0.000037 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) = -0.209887956070 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.74D-05 Max=8.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.56D-07 Max=7.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.11D-07 Max=7.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000123492 -0.000106762 -0.000228092 2 6 0.000226996 0.000596527 0.000456021 3 6 0.000466180 0.000044592 0.000008565 4 8 0.000593534 0.000300586 0.000306141 5 6 -0.000780961 0.000046449 0.000021427 6 8 -0.001045183 0.000158904 0.000268695 7 6 0.001018405 -0.000528006 -0.000632284 8 1 0.000161634 -0.000029036 -0.000071147 9 1 0.000056907 -0.000083334 -0.000080551 10 1 0.000065086 -0.000070962 -0.000062800 11 6 -0.000353788 0.000154067 0.000235132 12 1 -0.000003302 0.000008676 0.000027707 13 1 -0.000036283 -0.000005631 0.000032973 14 1 -0.000026711 0.000036874 0.000003955 15 6 0.000311277 -0.000024082 0.000116955 16 1 0.000052166 -0.000012152 0.000004473 17 6 0.000309164 0.000076865 0.000413074 18 1 0.000037677 -0.000039249 0.000036333 19 1 -0.000007611 -0.000028655 -0.000056382 20 1 0.000018340 0.000110764 0.000042220 21 8 0.000883762 -0.000748079 -0.000946254 22 8 -0.001823795 0.000141646 0.000103839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823795 RMS 0.000412702 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.004687329 at pt 36 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.00167 # 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 -2.469800 -0.585182 -0.142197 2 6 0 0.471116 -1.235132 0.116405 3 6 0 1.868902 -0.759982 0.162358 4 8 0 1.952914 0.346887 -0.668129 5 6 0 -1.862864 0.392504 0.805619 6 8 0 -1.423238 1.616185 0.340451 7 6 0 3.146696 1.164977 -0.562219 8 1 0 2.963153 1.907883 0.221490 9 1 0 4.024341 0.552714 -0.323252 10 1 0 3.229840 1.626647 -1.550480 11 6 0 -1.330311 1.870529 -1.079619 12 1 0 -1.227856 2.963836 -1.115082 13 1 0 -0.422033 1.384808 -1.457787 14 1 0 -2.227598 1.544722 -1.608891 15 6 0 -1.742363 -1.386135 -0.928201 16 1 0 -2.195108 -2.139910 -1.577274 17 6 0 -0.278441 -1.247180 -0.990926 18 1 0 0.141900 -1.075287 -1.987806 19 1 0 -3.560285 -0.631523 -0.089009 20 1 0 0.075785 -1.485301 1.113132 21 8 0 2.799270 -1.140617 0.825829 22 8 0 -1.731166 0.224268 1.994257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022962 0.000000 3 C 4.352889 1.477053 0.000000 4 O 4.550358 2.305212 1.386336 0.000000 5 C 1.490837 2.927743 3.958294 4.090743 0.000000 6 O 2.484806 3.430566 4.063997 3.745230 1.380959 7 C 5.897839 3.657838 2.421412 1.451070 5.250085 8 H 5.988708 4.012460 2.884161 2.061240 5.091957 9 H 6.595563 4.001886 2.570001 2.110003 5.996599 10 H 6.273862 4.310318 3.237586 2.011683 5.745428 11 C 2.864911 3.784275 4.324010 3.642852 2.454036 12 H 3.883872 4.694082 5.008851 4.143126 3.271709 13 H 3.131293 3.184318 3.531767 2.709467 2.860712 14 H 2.597373 4.241142 5.022977 4.449328 2.700092 15 C 1.337345 2.452243 3.823954 4.089753 2.486807 16 H 2.133561 3.285715 4.631058 4.921056 3.493091 17 C 2.441441 1.337222 2.485661 2.761195 2.902849 18 H 3.235344 2.135799 2.775817 2.654034 3.738544 19 H 1.092764 4.081511 5.436521 5.629212 2.174908 20 H 2.977594 1.101061 2.155302 3.170712 2.716446 21 O 5.385970 2.435675 1.204434 2.271761 4.907786 22 O 2.401088 3.241330 4.157535 4.547063 1.207687 6 7 8 9 10 6 O 0.000000 7 C 4.680032 0.000000 8 H 4.397688 1.095352 0.000000 9 H 5.589953 1.096463 1.805366 0.000000 10 H 5.022635 1.093943 1.813861 1.814015 0.000000 11 C 1.445657 4.561699 4.486437 5.566059 4.590878 12 H 1.993217 4.762170 4.523939 5.833188 4.674260 13 H 2.071137 3.685946 3.814848 4.663666 3.661045 14 H 2.109985 5.488421 5.515983 6.459387 5.458365 15 C 3.274942 5.526755 5.857835 6.113916 5.846956 16 H 4.287389 6.362978 6.799106 6.892339 6.604372 17 C 3.358867 4.211159 4.683195 4.711617 4.569466 18 H 3.887731 4.009973 4.662591 4.527082 4.126387 19 H 3.131070 6.959521 7.007156 7.680093 7.303494 20 H 3.530343 4.388766 4.543745 4.669882 5.169827 21 O 5.066075 2.713512 3.112143 2.385069 3.672871 22 O 2.183421 5.586953 5.292816 6.213259 6.256469 11 12 13 14 15 11 C 0.000000 12 H 1.098670 0.000000 13 H 1.097226 1.805583 0.000000 14 H 1.091514 1.804776 1.818920 0.000000 15 C 3.286118 4.384278 3.114781 3.047739 0.000000 16 H 4.132693 5.215115 3.947368 3.684911 1.092909 17 C 3.291566 4.318503 2.676928 3.460608 1.471839 18 H 3.416143 4.353435 2.578954 3.552822 2.183996 19 H 3.494904 4.406774 3.973383 2.970208 2.139748 20 H 4.248159 5.143855 3.885225 4.679318 2.735423 21 O 5.454463 6.068889 4.687160 6.197443 4.874765 22 O 3.509925 4.174511 3.870051 3.869460 3.336807 16 17 18 19 20 16 H 0.000000 17 C 2.194170 0.000000 18 H 2.600686 1.095447 0.000000 19 H 2.520689 3.458755 4.184319 0.000000 20 H 3.581027 2.146913 3.128625 3.923657 0.000000 21 O 5.631811 3.575508 3.870713 6.445156 2.760203 22 O 4.308180 3.631375 4.588468 2.901388 2.638955 21 22 21 O 0.000000 22 O 4.873703 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): 1.3754808 0.6213648 0.5663475 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 422.9268052462 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000330 -0.000099 -0.000113 Rot= 1.000000 0.000058 -0.000028 0.000036 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) = -0.210048974541 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.55D-07 Max=7.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=7.81D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.84D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000118660 -0.000111183 -0.000210649 2 6 0.000224387 0.000585118 0.000431418 3 6 0.000453727 0.000047362 0.000004499 4 8 0.000602328 0.000293814 0.000291652 5 6 -0.000762017 0.000042371 0.000025294 6 8 -0.001029162 0.000151375 0.000259094 7 6 0.001005709 -0.000524831 -0.000613384 8 1 0.000159157 -0.000030668 -0.000068977 9 1 0.000055623 -0.000082409 -0.000078929 10 1 0.000064304 -0.000068938 -0.000060404 11 6 -0.000352780 0.000143393 0.000227693 12 1 -0.000006023 0.000008250 0.000026535 13 1 -0.000034879 -0.000004469 0.000032580 14 1 -0.000025831 0.000033401 0.000003356 15 6 0.000303122 -0.000020025 0.000116343 16 1 0.000050913 -0.000011622 0.000004785 17 6 0.000299319 0.000088853 0.000394709 18 1 0.000036055 -0.000035863 0.000034796 19 1 -0.000007006 -0.000029456 -0.000053031 20 1 0.000018427 0.000107029 0.000039672 21 8 0.000838743 -0.000723703 -0.000910994 22 8 -0.001775455 0.000142199 0.000103943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775455 RMS 0.000402116 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.004748543 at pt 36 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.17670 # 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 -2.470835 -0.586141 -0.143932 2 6 0 0.473027 -1.230136 0.120014 3 6 0 1.872582 -0.759487 0.162239 4 8 0 1.956705 0.348711 -0.666333 5 6 0 -1.869337 0.392892 0.805775 6 8 0 -1.429831 1.617145 0.342103 7 6 0 3.155372 1.160487 -0.567459 8 1 0 2.979240 1.905836 0.215607 9 1 0 4.030847 0.544048 -0.331236 10 1 0 3.236616 1.619872 -1.556955 11 6 0 -1.333342 1.871718 -1.077695 12 1 0 -1.228580 2.964839 -1.112466 13 1 0 -0.425423 1.384368 -1.454514 14 1 0 -2.230366 1.547932 -1.608670 15 6 0 -1.739747 -1.386332 -0.927237 16 1 0 -2.190013 -2.141233 -1.576904 17 6 0 -0.275927 -1.246367 -0.987636 18 1 0 0.145628 -1.078719 -1.984810 19 1 0 -3.561450 -0.634594 -0.094256 20 1 0 0.077366 -1.474727 1.117889 21 8 0 2.804730 -1.145294 0.820191 22 8 0 -1.742469 0.225175 1.995024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025016 0.000000 3 C 4.357644 1.477175 0.000000 4 O 4.555213 2.304865 1.386258 0.000000 5 C 1.490720 2.931068 3.967880 4.099714 0.000000 6 O 2.484832 3.431793 4.072672 3.754263 1.380925 7 C 5.906292 3.658234 2.421634 1.451054 5.265233 8 H 6.003543 4.015540 2.886432 2.061075 5.113316 9 H 6.601839 4.001180 2.569208 2.110098 6.010642 10 H 6.279978 4.309547 3.236907 2.011772 5.758362 11 C 2.864764 3.784042 4.328813 3.648723 2.453911 12 H 3.884677 4.691726 5.011255 4.145986 3.271870 13 H 3.127977 3.181506 3.534236 2.714470 2.859514 14 H 2.599529 4.244331 5.029362 4.456197 2.700742 15 C 1.337297 2.453059 3.824763 4.091724 2.487119 16 H 2.133209 3.286549 4.630174 4.921812 3.493104 17 C 2.442408 1.337192 2.485026 2.762636 2.905589 18 H 3.236873 2.135509 2.773824 2.656302 3.743406 19 H 1.092821 4.083820 5.441515 5.634199 2.174634 20 H 2.979112 1.100966 2.155837 3.168642 2.715708 21 O 5.392011 2.436040 1.204429 2.271773 4.920684 22 O 2.400809 3.246847 4.171001 4.558724 1.207699 6 7 8 9 10 6 O 0.000000 7 C 4.696799 0.000000 8 H 4.420322 1.095336 0.000000 9 H 5.605705 1.096474 1.805376 0.000000 10 H 5.038071 1.093954 1.813834 1.813998 0.000000 11 C 1.445664 4.573264 4.502461 5.576239 4.601917 12 H 1.993126 4.771976 4.537732 5.842271 4.684494 13 H 2.071437 3.695819 3.827918 4.671856 3.671033 14 H 2.109778 5.499128 5.531372 6.468571 5.467700 15 C 3.275385 5.529730 5.866285 6.114028 5.847905 16 H 4.287874 6.363447 6.805368 6.889232 6.602621 17 C 3.361458 4.212280 4.688314 4.710069 4.569181 18 H 3.894134 4.010173 4.666772 4.523562 4.125490 19 H 3.131221 6.968640 7.023562 7.686894 7.309980 20 H 3.526069 4.388493 4.545678 4.669628 5.168384 21 O 5.078498 2.713880 3.115344 2.383909 3.671987 22 O 2.183454 5.606244 5.318409 6.232523 6.273199 11 12 13 14 15 11 C 0.000000 12 H 1.098680 0.000000 13 H 1.097188 1.805533 0.000000 14 H 1.091524 1.804832 1.818884 0.000000 15 C 3.286745 4.385008 3.111631 3.052042 0.000000 16 H 4.133627 5.216515 3.944441 3.689522 1.093014 17 C 3.293736 4.319420 2.676022 3.466068 1.471736 18 H 3.422761 4.358876 2.583430 3.561759 2.183512 19 H 3.494742 4.408510 3.970035 2.971306 2.139525 20 H 4.243746 5.137093 3.878721 4.679340 2.737198 21 O 5.461499 6.074203 4.691200 6.205242 4.874821 22 O 3.509999 4.174487 3.870097 3.869670 3.337150 16 17 18 19 20 16 H 0.000000 17 C 2.193569 0.000000 18 H 2.598180 1.095523 0.000000 19 H 2.519731 3.459343 4.184957 0.000000 20 H 3.584291 2.147137 3.128613 3.926335 0.000000 21 O 5.628980 3.573361 3.865655 6.451766 2.763271 22 O 4.307998 3.634892 4.593923 2.900516 2.640233 21 22 21 O 0.000000 22 O 4.892385 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): 1.3770627 0.6191398 0.5643586 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 422.7456308780 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000331 -0.000104 -0.000112 Rot= 1.000000 0.000057 -0.000028 0.000036 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) = -0.210205894189 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.69D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.53D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=7.77D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.84D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.85D-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 -0.000114035 -0.000115042 -0.000194055 2 6 0.000221601 0.000573868 0.000407803 3 6 0.000441514 0.000049896 0.000000687 4 8 0.000610317 0.000286407 0.000276770 5 6 -0.000743193 0.000038442 0.000028902 6 8 -0.001012626 0.000144060 0.000249818 7 6 0.000992438 -0.000521269 -0.000594656 8 1 0.000156569 -0.000032225 -0.000066806 9 1 0.000054319 -0.000081406 -0.000077296 10 1 0.000063509 -0.000066893 -0.000058043 11 6 -0.000352009 0.000133428 0.000220460 12 1 -0.000008616 0.000007863 0.000025405 13 1 -0.000033595 -0.000003355 0.000032135 14 1 -0.000025050 0.000030131 0.000002837 15 6 0.000295037 -0.000016016 0.000115535 16 1 0.000049667 -0.000011087 0.000005061 17 6 0.000289695 0.000100004 0.000376862 18 1 0.000034492 -0.000032665 0.000033289 19 1 -0.000006427 -0.000030149 -0.000049821 20 1 0.000018470 0.000103436 0.000037247 21 8 0.000795406 -0.000699580 -0.000875970 22 8 -0.001727484 0.000142152 0.000103838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727484 RMS 0.000391693 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.004813250 at pt 36 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.35174 # 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 -2.471857 -0.587157 -0.145571 2 6 0 0.474961 -1.225108 0.123513 3 6 0 1.876255 -0.758959 0.162089 4 8 0 1.960646 0.350533 -0.664588 5 6 0 -1.875814 0.393256 0.805967 6 8 0 -1.436486 1.618083 0.343739 7 6 0 3.164156 1.155912 -0.572675 8 1 0 2.995483 1.903583 0.209798 9 1 0 4.037408 0.535246 -0.339256 10 1 0 3.243482 1.613125 -1.563344 11 6 0 -1.336447 1.872855 -1.075783 12 1 0 -1.229590 2.965804 -1.109894 13 1 0 -0.428783 1.384037 -1.451202 14 1 0 -2.233116 1.550900 -1.608489 15 6 0 -1.737133 -1.386498 -0.926255 16 1 0 -2.184914 -2.142534 -1.576496 17 6 0 -0.273429 -1.245438 -0.984414 18 1 0 0.149285 -1.081922 -1.981865 19 1 0 -3.562580 -0.637816 -0.099315 20 1 0 0.079002 -1.464233 1.122490 21 8 0 2.810049 -1.149933 0.814632 22 8 0 -1.753753 0.226103 1.995810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.027066 0.000000 3 C 4.362368 1.477298 0.000000 4 O 4.560233 2.304562 1.386178 0.000000 5 C 1.490604 2.934449 3.977462 4.108866 0.000000 6 O 2.484853 3.433055 4.081370 3.763497 1.380893 7 C 5.914841 3.658648 2.421838 1.451041 5.280492 8 H 6.018462 4.018605 2.888612 2.060924 5.134788 9 H 6.608164 4.000504 2.568442 2.110190 6.024774 10 H 6.286209 4.308800 3.236234 2.011858 5.771387 11 C 2.864631 3.783766 4.333616 3.654773 2.453796 12 H 3.885444 4.689406 5.013789 4.149162 3.272023 13 H 3.124808 3.178698 3.536714 2.719607 2.858384 14 H 2.601617 4.247321 5.035606 4.463123 2.701371 15 C 1.337249 2.453858 3.825555 4.093814 2.487439 16 H 2.132858 3.287345 4.629261 4.922664 3.493122 17 C 2.443374 1.337162 2.484406 2.764145 2.908336 18 H 3.238388 2.135225 2.771872 2.658604 3.748224 19 H 1.092878 4.086111 5.446461 5.639361 2.174356 20 H 2.980625 1.100872 2.156363 3.166639 2.715099 21 O 5.397892 2.436377 1.204427 2.271778 4.933440 22 O 2.400537 3.252488 4.184475 4.570553 1.207711 6 7 8 9 10 6 O 0.000000 7 C 4.713737 0.000000 8 H 4.443175 1.095320 0.000000 9 H 5.621613 1.096486 1.805385 0.000000 10 H 5.053621 1.093966 1.813808 1.813982 0.000000 11 C 1.445669 4.585036 4.518771 5.586590 4.613125 12 H 1.993040 4.782187 4.552049 5.851732 4.695075 13 H 2.071728 3.705814 3.841153 4.680143 3.681112 14 H 2.109580 5.509943 5.546964 6.477807 5.477138 15 C 3.275787 5.532766 5.874769 6.114163 5.848944 16 H 4.288319 6.363957 6.811639 6.886113 6.600957 17 C 3.363992 4.213431 4.693428 4.708543 4.568939 18 H 3.900401 4.010382 4.670918 4.520055 4.124621 19 H 3.131397 6.977858 7.040061 7.693729 7.316597 20 H 3.521907 4.388271 4.547643 4.669432 5.166988 21 O 5.090846 2.714210 3.118361 2.382792 3.671120 22 O 2.183484 5.625609 5.344064 6.251851 6.289973 11 12 13 14 15 11 C 0.000000 12 H 1.098689 0.000000 13 H 1.097150 1.805484 0.000000 14 H 1.091534 1.804886 1.818846 0.000000 15 C 3.287293 4.385642 3.108571 3.056100 0.000000 16 H 4.134484 5.217803 3.941623 3.693887 1.093120 17 C 3.295771 4.320248 2.675100 3.471217 1.471635 18 H 3.429154 4.364140 2.587802 3.570293 2.183037 19 H 3.494657 4.410237 3.966884 2.972467 2.139302 20 H 4.239347 5.130418 3.872258 4.679227 2.738932 21 O 5.468487 6.079620 4.695215 6.212852 4.874784 22 O 3.510074 4.174458 3.870174 3.869864 3.337548 16 17 18 19 20 16 H 0.000000 17 C 2.192970 0.000000 18 H 2.595709 1.095598 0.000000 19 H 2.518771 3.459930 4.185591 0.000000 20 H 3.587469 2.147352 3.128598 3.928981 0.000000 21 O 5.626047 3.571208 3.860659 6.458171 2.766257 22 O 4.307867 3.638478 4.599389 2.899614 2.641764 21 22 21 O 0.000000 22 O 4.910901 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): 1.3786773 0.6169075 0.5623748 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 422.5641033500 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000332 -0.000109 -0.000111 Rot= 1.000000 0.000056 -0.000028 0.000036 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) = -0.210358784196 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.66D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.52D-07 Max=7.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.10D-07 Max=7.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.83D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000109576 -0.000118357 -0.000178294 2 6 0.000218660 0.000562740 0.000385140 3 6 0.000429507 0.000052219 -0.000002893 4 8 0.000617440 0.000278411 0.000261604 5 6 -0.000724488 0.000034670 0.000032244 6 8 -0.000995643 0.000136978 0.000240870 7 6 0.000978626 -0.000517341 -0.000576124 8 1 0.000153884 -0.000033706 -0.000064640 9 1 0.000052994 -0.000080336 -0.000075656 10 1 0.000062702 -0.000064834 -0.000055726 11 6 -0.000351460 0.000124159 0.000213424 12 1 -0.000011074 0.000007511 0.000024316 13 1 -0.000032429 -0.000002295 0.000031639 14 1 -0.000024365 0.000027067 0.000002396 15 6 0.000287041 -0.000012073 0.000114532 16 1 0.000048429 -0.000010548 0.000005303 17 6 0.000280305 0.000110329 0.000359527 18 1 0.000032990 -0.000029648 0.000031813 19 1 -0.000005870 -0.000030738 -0.000046751 20 1 0.000018476 0.000099969 0.000034937 21 8 0.000753738 -0.000675733 -0.000841202 22 8 -0.001679886 0.000141553 0.000103544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679886 RMS 0.000381432 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.004879793 at pt 36 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.52677 # 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 -2.472867 -0.588228 -0.147115 2 6 0 0.476918 -1.220047 0.126904 3 6 0 1.879923 -0.758399 0.161910 4 8 0 1.964736 0.352346 -0.662899 5 6 0 -1.882295 0.393596 0.806194 6 8 0 -1.443202 1.618998 0.345358 7 6 0 3.173044 1.151254 -0.577864 8 1 0 3.011876 1.901120 0.204067 9 1 0 4.044020 0.526312 -0.347312 10 1 0 3.250436 1.606413 -1.569643 11 6 0 -1.339631 1.873942 -1.073884 12 1 0 -1.230888 2.966734 -1.107366 13 1 0 -0.432123 1.383813 -1.447859 14 1 0 -2.235858 1.553631 -1.608342 15 6 0 -1.734522 -1.386633 -0.925257 16 1 0 -2.179813 -2.143812 -1.576054 17 6 0 -0.270948 -1.244393 -0.981260 18 1 0 0.152872 -1.084900 -1.978974 19 1 0 -3.563675 -0.641183 -0.104186 20 1 0 0.080691 -1.453816 1.126939 21 8 0 2.815227 -1.154534 0.809156 22 8 0 -1.765014 0.227051 1.996613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.029111 0.000000 3 C 4.367063 1.477419 0.000000 4 O 4.565417 2.304302 1.386094 0.000000 5 C 1.490488 2.937885 3.987039 4.118201 0.000000 6 O 2.484872 3.434350 4.090089 3.772934 1.380863 7 C 5.923484 3.659079 2.422024 1.451032 5.295858 8 H 6.033455 4.021647 2.890698 2.060785 5.156364 9 H 6.614536 3.999858 2.567704 2.110280 6.038989 10 H 6.292554 4.308079 3.235570 2.011938 5.784501 11 C 2.864508 3.783452 4.338425 3.661011 2.453692 12 H 3.886174 4.687127 5.016455 4.152660 3.272168 13 H 3.121781 3.175897 3.539207 2.724888 2.857321 14 H 2.603636 4.250121 5.041719 4.470116 2.701976 15 C 1.337202 2.454641 3.826333 4.096021 2.487765 16 H 2.132507 3.288104 4.628320 4.923610 3.493145 17 C 2.444340 1.337133 2.483802 2.765721 2.911089 18 H 3.239891 2.134946 2.769963 2.660936 3.753001 19 H 1.092936 4.088384 5.451358 5.644695 2.174074 20 H 2.982132 1.100779 2.156878 3.164707 2.714612 21 O 5.403618 2.436688 1.204427 2.271777 4.946052 22 O 2.400272 3.258246 4.197954 4.582548 1.207721 6 7 8 9 10 6 O 0.000000 7 C 4.730841 0.000000 8 H 4.466237 1.095304 0.000000 9 H 5.637673 1.096497 1.805392 0.000000 10 H 5.069283 1.093976 1.813783 1.813969 0.000000 11 C 1.445674 4.597016 4.535362 5.597116 4.624507 12 H 1.992957 4.792803 4.566885 5.861569 4.706001 13 H 2.072008 3.715939 3.854554 4.688535 3.691290 14 H 2.109389 5.520871 5.562759 6.487099 5.486685 15 C 3.276148 5.535861 5.883280 6.114321 5.850074 16 H 4.288725 6.364505 6.817913 6.882983 6.599381 17 C 3.366468 4.214610 4.698530 4.707040 4.568746 18 H 3.906538 4.010603 4.675028 4.516564 4.123787 19 H 3.131599 6.987173 7.056641 7.700596 7.323344 20 H 3.517855 4.388097 4.549630 4.669293 5.165641 21 O 5.103117 2.714501 3.121190 2.381721 3.670275 22 O 2.183512 5.645043 5.369768 6.271238 6.306788 11 12 13 14 15 11 C 0.000000 12 H 1.098699 0.000000 13 H 1.097112 1.805436 0.000000 14 H 1.091544 1.804938 1.818806 0.000000 15 C 3.287762 4.386184 3.105596 3.059918 0.000000 16 H 4.135266 5.218985 3.938908 3.698009 1.093225 17 C 3.297678 4.320993 2.674165 3.476068 1.471536 18 H 3.435331 4.369237 2.592074 3.578442 2.182572 19 H 3.494645 4.411953 3.963923 2.973683 2.139078 20 H 4.234963 5.123829 3.865837 4.678985 2.740623 21 O 5.475432 6.085142 4.699213 6.220283 4.874656 22 O 3.510151 4.174427 3.870282 3.870041 3.337998 16 17 18 19 20 16 H 0.000000 17 C 2.192373 0.000000 18 H 2.593272 1.095671 0.000000 19 H 2.517809 3.460516 4.186220 0.000000 20 H 3.590563 2.147559 3.128579 3.931595 0.000000 21 O 5.623017 3.569053 3.855730 6.464372 2.769159 22 O 4.307784 3.642130 4.604867 2.898684 2.643535 21 22 21 O 0.000000 22 O 4.929244 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): 1.3803241 0.6146684 0.5603960 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 422.3822337629 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000333 -0.000113 -0.000110 Rot= 1.000000 0.000056 -0.000029 0.000035 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) = -0.210507712225 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.64D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.50D-07 Max=7.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.09D-07 Max=7.69D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.83D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000105257 -0.000121158 -0.000163352 2 6 0.000215583 0.000551693 0.000363399 3 6 0.000417708 0.000054322 -0.000006227 4 8 0.000623652 0.000269897 0.000246240 5 6 -0.000705899 0.000031054 0.000035332 6 8 -0.000978277 0.000130156 0.000232242 7 6 0.000964306 -0.000513081 -0.000557817 8 1 0.000151110 -0.000035110 -0.000062484 9 1 0.000051651 -0.000079202 -0.000074015 10 1 0.000061882 -0.000062769 -0.000053452 11 6 -0.000351115 0.000115575 0.000206579 12 1 -0.000013392 0.000007188 0.000023267 13 1 -0.000031381 -0.000001290 0.000031093 14 1 -0.000023775 0.000024211 0.000002029 15 6 0.000279151 -0.000008197 0.000113336 16 1 0.000047201 -0.000010007 0.000005509 17 6 0.000271156 0.000119848 0.000342695 18 1 0.000031546 -0.000026804 0.000030370 19 1 -0.000005332 -0.000031226 -0.000043820 20 1 0.000018445 0.000096623 0.000032738 21 8 0.000713701 -0.000652165 -0.000806729 22 8 -0.001632664 0.000140443 0.000103065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632664 RMS 0.000371329 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.004949326 at pt 36 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.70180 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473864 -0.589353 -0.148566 2 6 0 0.478898 -1.214952 0.130187 3 6 0 1.883586 -0.757807 0.161701 4 8 0 1.968975 0.354148 -0.661272 5 6 0 -1.888776 0.393913 0.806456 6 8 0 -1.449975 1.619892 0.346962 7 6 0 3.182035 1.146513 -0.583024 8 1 0 3.028407 1.898445 0.198418 9 1 0 4.050679 0.517249 -0.355401 10 1 0 3.257480 1.599741 -1.575849 11 6 0 -1.342898 1.874982 -1.071998 12 1 0 -1.232473 2.967633 -1.104881 13 1 0 -0.435450 1.383697 -1.444488 14 1 0 -2.238603 1.556135 -1.608224 15 6 0 -1.731914 -1.386735 -0.924243 16 1 0 -2.174710 -2.145064 -1.575579 17 6 0 -0.268482 -1.243235 -0.978175 18 1 0 0.156392 -1.087657 -1.976139 19 1 0 -3.564735 -0.644691 -0.108872 20 1 0 0.082430 -1.443473 1.131238 21 8 0 2.820265 -1.159094 0.803768 22 8 0 -1.776250 0.228015 1.997434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031151 0.000000 3 C 4.371728 1.477540 0.000000 4 O 4.570764 2.304087 1.386009 0.000000 5 C 1.490372 2.941371 3.996608 4.127718 0.000000 6 O 2.484886 3.435678 4.098829 3.782574 1.380835 7 C 5.932215 3.659528 2.422193 1.451027 5.311326 8 H 6.048514 4.024661 2.892687 2.060659 5.178032 9 H 6.620952 3.999242 2.566993 2.110367 6.053284 10 H 6.299013 4.307386 3.234918 2.012013 5.797702 11 C 2.864395 3.783105 4.343246 3.667443 2.453597 12 H 3.886868 4.684891 5.019258 4.156484 3.272304 13 H 3.118889 3.173107 3.541724 2.730322 2.856322 14 H 2.605584 4.252742 5.047712 4.477187 2.702558 15 C 1.337154 2.455406 3.827096 4.098342 2.488098 16 H 2.132157 3.288827 4.627353 4.924647 3.493173 17 C 2.445305 1.337103 2.483215 2.767359 2.913849 18 H 3.241384 2.134672 2.768097 2.663294 3.757738 19 H 1.092995 4.090637 5.456208 5.650201 2.173790 20 H 2.983631 1.100687 2.157383 3.162845 2.714244 21 O 5.409190 2.436972 1.204429 2.271769 4.958518 22 O 2.400015 3.264117 4.211432 4.594708 1.207730 6 7 8 9 10 6 O 0.000000 7 C 4.748103 0.000000 8 H 4.489496 1.095288 0.000000 9 H 5.653878 1.096507 1.805397 0.000000 10 H 5.085051 1.093987 1.813759 1.813959 0.000000 11 C 1.445677 4.609207 4.552232 5.607818 4.636065 12 H 1.992877 4.803821 4.582232 5.871779 4.717267 13 H 2.072279 3.726201 3.868128 4.697041 3.701575 14 H 2.109206 5.531920 5.578757 6.496454 5.496351 15 C 3.276470 5.539014 5.891810 6.114500 5.851297 16 H 4.289091 6.365090 6.824182 6.879842 6.597898 17 C 3.368889 4.215817 4.703616 4.705561 4.568603 18 H 3.912548 4.010835 4.679100 4.513090 4.122995 19 H 3.131825 6.996581 7.073294 7.707491 7.330219 20 H 3.513909 4.387970 4.551632 4.669211 5.164340 21 O 5.115309 2.714754 3.123830 2.380697 3.669455 22 O 2.183537 5.664539 5.395510 6.290675 6.323640 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.097075 1.805390 0.000000 14 H 1.091553 1.804987 1.818764 0.000000 15 C 3.288155 4.386638 3.102703 3.063503 0.000000 16 H 4.135974 5.220062 3.936288 3.701895 1.093330 17 C 3.299463 4.321660 2.673219 3.480634 1.471439 18 H 3.441304 4.374175 2.596251 3.586223 2.182116 19 H 3.494699 4.413657 3.961142 2.974949 2.138853 20 H 4.230597 5.117328 3.859462 4.678621 2.742273 21 O 5.482339 6.090771 4.703203 6.227545 4.874441 22 O 3.510229 4.174393 3.870422 3.870199 3.338500 16 17 18 19 20 16 H 0.000000 17 C 2.191779 0.000000 18 H 2.590868 1.095744 0.000000 19 H 2.516846 3.461102 4.186847 0.000000 20 H 3.593573 2.147756 3.128556 3.934175 0.000000 21 O 5.619894 3.566898 3.850870 6.470375 2.771976 22 O 4.307748 3.645846 4.610355 2.897727 2.645535 21 22 21 O 0.000000 22 O 4.947410 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): 1.3820025 0.6124230 0.5584226 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 422.2000324812 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000333 -0.000118 -0.000109 Rot= 1.000000 0.000055 -0.000029 0.000035 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) = -0.210652744462 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.48D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.09D-07 Max=7.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.82D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000101053 -0.000123465 -0.000149213 2 6 0.000212387 0.000540697 0.000342555 3 6 0.000406117 0.000056205 -0.000009311 4 8 0.000628915 0.000260923 0.000230762 5 6 -0.000687426 0.000027596 0.000038168 6 8 -0.000960583 0.000123606 0.000223931 7 6 0.000949509 -0.000508512 -0.000539761 8 1 0.000148258 -0.000036438 -0.000060342 9 1 0.000050290 -0.000078011 -0.000072377 10 1 0.000061050 -0.000060705 -0.000051224 11 6 -0.000350959 0.000107660 0.000199918 12 1 -0.000015568 0.000006894 0.000022259 13 1 -0.000030452 -0.000000344 0.000030498 14 1 -0.000023277 0.000021563 0.000001735 15 6 0.000271381 -0.000004398 0.000111952 16 1 0.000045985 -0.000009465 0.000005683 17 6 0.000262254 0.000128580 0.000326361 18 1 0.000030160 -0.000024126 0.000028962 19 1 -0.000004812 -0.000031619 -0.000041024 20 1 0.000018382 0.000093385 0.000030644 21 8 0.000675261 -0.000628889 -0.000772584 22 8 -0.001585821 0.000138861 0.000102407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585821 RMS 0.000361383 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005022097 at pt 36 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 14.87684 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474847 -0.590530 -0.149927 2 6 0 0.480899 -1.209825 0.133365 3 6 0 1.887243 -0.757184 0.161464 4 8 0 1.973364 0.355933 -0.659712 5 6 0 -1.895256 0.394206 0.806752 6 8 0 -1.456805 1.620764 0.348550 7 6 0 3.191125 1.141689 -0.588155 8 1 0 3.045071 1.895553 0.192855 9 1 0 4.057383 0.508060 -0.363523 10 1 0 3.264611 1.593113 -1.581960 11 6 0 -1.346254 1.875978 -1.070123 12 1 0 -1.234342 2.968504 -1.102436 13 1 0 -0.438775 1.383685 -1.441096 14 1 0 -2.241360 1.558421 -1.608129 15 6 0 -1.729309 -1.386803 -0.923215 16 1 0 -2.169608 -2.146290 -1.575073 17 6 0 -0.266032 -1.241966 -0.975159 18 1 0 0.159845 -1.090198 -1.973360 19 1 0 -3.565761 -0.648336 -0.113378 20 1 0 0.084217 -1.433200 1.135391 21 8 0 2.825165 -1.163609 0.798472 22 8 0 -1.787457 0.228993 1.998271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.033186 0.000000 3 C 4.376365 1.477660 0.000000 4 O 4.576272 2.303915 1.385920 0.000000 5 C 1.490257 2.944907 4.006169 4.137415 0.000000 6 O 2.484896 3.437039 4.107589 3.792420 1.380809 7 C 5.941033 3.659991 2.422345 1.451025 5.326892 8 H 6.063630 4.027641 2.894575 2.060547 5.199783 9 H 6.627410 3.998658 2.566313 2.110452 6.067654 10 H 6.305585 4.306722 3.234280 2.012082 5.810986 11 C 2.864289 3.782731 4.348086 3.674077 2.453511 12 H 3.887526 4.682701 5.022199 4.160638 3.272433 13 H 3.116125 3.170335 3.544274 2.735919 2.855386 14 H 2.607463 4.255195 5.053598 4.484348 2.703116 15 C 1.337107 2.456155 3.827845 4.100774 2.488437 16 H 2.131807 3.289515 4.626361 4.925771 3.493204 17 C 2.446271 1.337073 2.482644 2.769059 2.916614 18 H 3.242867 2.134403 2.766275 2.665674 3.762436 19 H 1.093055 4.092872 5.461010 5.655877 2.173503 20 H 2.985120 1.100595 2.157878 3.161055 2.713988 21 O 5.414611 2.437229 1.204433 2.271756 4.970838 22 O 2.399765 3.270093 4.224905 4.607034 1.207739 6 7 8 9 10 6 O 0.000000 7 C 4.765520 0.000000 8 H 4.512941 1.095272 0.000000 9 H 5.670223 1.096517 1.805400 0.000000 10 H 5.100922 1.093998 1.813736 1.813950 0.000000 11 C 1.445680 4.621610 4.569380 5.618699 4.647802 12 H 1.992801 4.815236 4.598084 5.882358 4.728871 13 H 2.072541 3.736609 3.881879 4.705669 3.711977 14 H 2.109030 5.543096 5.594958 6.505880 5.506143 15 C 3.276752 5.542221 5.900354 6.114701 5.852613 16 H 4.289418 6.365710 6.830442 6.876688 6.596508 17 C 3.371256 4.217052 4.708683 4.704106 4.568515 18 H 3.918436 4.011081 4.683132 4.509635 4.122248 19 H 3.132074 7.006077 7.090010 7.714412 7.337221 20 H 3.510066 4.387887 4.553639 4.669185 5.163088 21 O 5.127419 2.714970 3.126276 2.379721 3.668663 22 O 2.183560 5.684091 5.421280 6.310159 6.340526 11 12 13 14 15 11 C 0.000000 12 H 1.098718 0.000000 13 H 1.097037 1.805345 0.000000 14 H 1.091563 1.805034 1.818721 0.000000 15 C 3.288474 4.387006 3.099884 3.066863 0.000000 16 H 4.136608 5.221037 3.933758 3.705553 1.093435 17 C 3.301132 4.322255 2.672261 3.484930 1.471344 18 H 3.447082 4.378965 2.600337 3.593656 2.181669 19 H 3.494816 4.415347 3.958533 2.976255 2.138627 20 H 4.226251 5.110917 3.853135 4.678142 2.743882 21 O 5.489214 6.096508 4.707194 6.234650 4.874141 22 O 3.510308 4.174355 3.870594 3.870340 3.339050 16 17 18 19 20 16 H 0.000000 17 C 2.191186 0.000000 18 H 2.588496 1.095815 0.000000 19 H 2.515882 3.461686 4.187471 0.000000 20 H 3.596503 2.147945 3.128531 3.936720 0.000000 21 O 5.616683 3.564745 3.846085 6.476180 2.774705 22 O 4.307759 3.649622 4.615853 2.896744 2.647755 21 22 21 O 0.000000 22 O 4.965393 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): 1.3837118 0.6101717 0.5564546 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 422.0175089469 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000333 -0.000122 -0.000108 Rot= 1.000000 0.000054 -0.000029 0.000035 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) = -0.210793945640 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.47D-07 Max=7.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.09D-07 Max=7.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.82D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000096944 -0.000125299 -0.000135864 2 6 0.000209089 0.000529723 0.000322581 3 6 0.000394725 0.000057870 -0.000012144 4 8 0.000633202 0.000251544 0.000215249 5 6 -0.000669069 0.000024293 0.000040756 6 8 -0.000942617 0.000117346 0.000215930 7 6 0.000934265 -0.000503659 -0.000521979 8 1 0.000145338 -0.000037691 -0.000058221 9 1 0.000048914 -0.000076768 -0.000070745 10 1 0.000060206 -0.000058649 -0.000049042 11 6 -0.000350979 0.000100406 0.000193434 12 1 -0.000017600 0.000006623 0.000021291 13 1 -0.000029637 0.000000543 0.000029854 14 1 -0.000022868 0.000019123 0.000001507 15 6 0.000263745 -0.000000681 0.000110388 16 1 0.000044781 -0.000008922 0.000005822 17 6 0.000253602 0.000136547 0.000310522 18 1 0.000028832 -0.000021606 0.000027589 19 1 -0.000004306 -0.000031919 -0.000038360 20 1 0.000018288 0.000090249 0.000028652 21 8 0.000638389 -0.000605911 -0.000738795 22 8 -0.001539356 0.000136841 0.000101575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539356 RMS 0.000351592 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005098289 at pt 36 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.05187 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475818 -0.591755 -0.151198 2 6 0 0.482921 -1.204665 0.136437 3 6 0 1.890895 -0.756530 0.161200 4 8 0 1.977902 0.357698 -0.658221 5 6 0 -1.901734 0.394475 0.807081 6 8 0 -1.463688 1.621615 0.350125 7 6 0 3.200311 1.136783 -0.593255 8 1 0 3.061859 1.892442 0.187383 9 1 0 4.064129 0.498748 -0.371675 10 1 0 3.271831 1.586534 -1.587973 11 6 0 -1.349702 1.876934 -1.068261 12 1 0 -1.236494 2.969352 -1.100032 13 1 0 -0.442108 1.383777 -1.437689 14 1 0 -2.244142 1.560499 -1.608052 15 6 0 -1.726707 -1.386837 -0.922175 16 1 0 -2.164505 -2.147485 -1.574539 17 6 0 -0.263598 -1.240587 -0.972214 18 1 0 0.163234 -1.092528 -1.970640 19 1 0 -3.566752 -0.652112 -0.117704 20 1 0 0.086049 -1.422997 1.139401 21 8 0 2.829927 -1.168079 0.793275 22 8 0 -1.798630 0.229981 1.999123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.035215 0.000000 3 C 4.380973 1.477778 0.000000 4 O 4.581938 2.303786 1.385830 0.000000 5 C 1.490142 2.948490 4.015720 4.147293 0.000000 6 O 2.484903 3.438431 4.116369 3.802471 1.380785 7 C 5.949933 3.660470 2.422480 1.451027 5.342548 8 H 6.078794 4.030582 2.896359 2.060449 5.221607 9 H 6.633907 3.998106 2.565663 2.110533 6.082094 10 H 6.312269 4.306090 3.233658 2.012146 5.824351 11 C 2.864188 3.782335 4.352950 3.680918 2.453433 12 H 3.888149 4.680562 5.025283 4.165126 3.272555 13 H 3.113481 3.167583 3.546866 2.741688 2.854509 14 H 2.609271 4.257493 5.059388 4.491610 2.703650 15 C 1.337060 2.456888 3.828580 4.103315 2.488782 16 H 2.131458 3.290169 4.625344 4.926978 3.493240 17 C 2.447237 1.337044 2.482091 2.770817 2.919385 18 H 3.244340 2.134139 2.764497 2.668073 3.767096 19 H 1.093115 4.095088 5.465766 5.661718 2.173214 20 H 2.986599 1.100505 2.158361 3.159339 2.713839 21 O 5.419881 2.437461 1.204439 2.271735 4.983009 22 O 2.399523 3.276168 4.238367 4.619521 1.207746 6 7 8 9 10 6 O 0.000000 7 C 4.783086 0.000000 8 H 4.536563 1.095255 0.000000 9 H 5.686702 1.096526 1.805401 0.000000 10 H 5.116893 1.094009 1.813713 1.813945 0.000000 11 C 1.445683 4.634228 4.586801 5.629760 4.659721 12 H 1.992729 4.827045 4.614434 5.893300 4.740809 13 H 2.072793 3.747171 3.895816 4.714428 3.722504 14 H 2.108862 5.554405 5.611365 6.515384 5.516071 15 C 3.276997 5.545480 5.908904 6.114921 5.854025 16 H 4.289708 6.366364 6.836685 6.873523 6.595213 17 C 3.373573 4.218313 4.713724 4.702675 4.568483 18 H 3.924207 4.011341 4.687124 4.506199 4.121551 19 H 3.132344 7.015656 7.106779 7.721355 7.344348 20 H 3.506324 4.387846 4.555647 4.669215 5.161884 21 O 5.139446 2.715150 3.128528 2.378797 3.667903 22 O 2.183581 5.703693 5.447066 6.329680 6.357441 11 12 13 14 15 11 C 0.000000 12 H 1.098728 0.000000 13 H 1.097000 1.805301 0.000000 14 H 1.091572 1.805078 1.818676 0.000000 15 C 3.288720 4.387291 3.097135 3.070009 0.000000 16 H 4.137170 5.221914 3.931309 3.708991 1.093541 17 C 3.302694 4.322783 2.671295 3.488973 1.471251 18 H 3.452676 4.383614 2.604335 3.600762 2.181232 19 H 3.494989 4.417021 3.956084 2.977597 2.138401 20 H 4.221931 5.104597 3.846859 4.677557 2.745449 21 O 5.496064 6.102354 4.711197 6.241609 4.873760 22 O 3.510389 4.174316 3.870797 3.870461 3.339649 16 17 18 19 20 16 H 0.000000 17 C 2.190595 0.000000 18 H 2.586156 1.095885 0.000000 19 H 2.514916 3.462270 4.188094 0.000000 20 H 3.599354 2.148125 3.128502 3.939230 0.000000 21 O 5.613389 3.562598 3.841378 6.481790 2.777346 22 O 4.307814 3.653455 4.621359 2.895738 2.650183 21 22 21 O 0.000000 22 O 4.983189 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): 1.3854513 0.6079151 0.5544924 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 421.8346716379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000333 -0.000126 -0.000107 Rot= 1.000000 0.000054 -0.000029 0.000034 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) = -0.210931379095 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.45D-07 Max=7.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.08D-07 Max=7.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.82D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000092914 -0.000126680 -0.000123286 2 6 0.000205701 0.000518746 0.000303458 3 6 0.000383530 0.000059323 -0.000014723 4 8 0.000636496 0.000241808 0.000199771 5 6 -0.000650827 0.000021151 0.000043096 6 8 -0.000924429 0.000111381 0.000208228 7 6 0.000918601 -0.000498548 -0.000504489 8 1 0.000142359 -0.000038870 -0.000056123 9 1 0.000047523 -0.000075477 -0.000069125 10 1 0.000059350 -0.000056603 -0.000046910 11 6 -0.000351161 0.000093795 0.000187121 12 1 -0.000019488 0.000006376 0.000020363 13 1 -0.000028933 0.000001369 0.000029162 14 1 -0.000022546 0.000016887 0.000001343 15 6 0.000256251 0.000002946 0.000108646 16 1 0.000043590 -0.000008380 0.000005931 17 6 0.000245203 0.000143774 0.000295176 18 1 0.000027560 -0.000019236 0.000026253 19 1 -0.000003813 -0.000032131 -0.000035827 20 1 0.000018166 0.000087206 0.000026757 21 8 0.000603053 -0.000583245 -0.000705396 22 8 -0.001493270 0.000134409 0.000100576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493270 RMS 0.000341954 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005178292 at pt 36 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.22691 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476775 -0.593027 -0.152381 2 6 0 0.484963 -1.199474 0.139406 3 6 0 1.894541 -0.755848 0.160909 4 8 0 1.982586 0.359437 -0.656806 5 6 0 -1.908207 0.394721 0.807444 6 8 0 -1.470623 1.622446 0.351685 7 6 0 3.209589 1.131795 -0.598322 8 1 0 3.078763 1.889109 0.182005 9 1 0 4.070914 0.489316 -0.379857 10 1 0 3.279139 1.580009 -1.593885 11 6 0 -1.353248 1.877854 -1.066410 12 1 0 -1.238926 2.970180 -1.097666 13 1 0 -0.445460 1.383969 -1.434275 14 1 0 -2.246960 1.562381 -1.607986 15 6 0 -1.724108 -1.386834 -0.921125 16 1 0 -2.159404 -2.148649 -1.573979 17 6 0 -0.261178 -1.239101 -0.969338 18 1 0 0.166561 -1.094652 -1.967981 19 1 0 -3.567708 -0.656016 -0.121856 20 1 0 0.087926 -1.412861 1.143270 21 8 0 2.834554 -1.172500 0.788180 22 8 0 -1.809764 0.230977 1.999989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.037237 0.000000 3 C 4.385552 1.477896 0.000000 4 O 4.587759 2.303699 1.385738 0.000000 5 C 1.490027 2.952117 4.025259 4.157348 0.000000 6 O 2.484904 3.439856 4.125168 3.812729 1.380762 7 C 5.958910 3.660962 2.422597 1.451032 5.358292 8 H 6.093998 4.033479 2.898038 2.060365 5.243495 9 H 6.640440 3.997585 2.565045 2.110612 6.096599 10 H 6.319064 4.305490 3.233054 2.012203 5.837795 11 C 2.864090 3.781925 4.357847 3.687975 2.453363 12 H 3.888738 4.678477 5.028510 4.169949 3.272670 13 H 3.110950 3.164859 3.549511 2.747641 2.853689 14 H 2.611012 4.259650 5.065097 4.498987 2.704161 15 C 1.337013 2.457605 3.829303 4.105960 2.489133 16 H 2.131108 3.290789 4.624305 4.928263 3.493280 17 C 2.448204 1.337015 2.481555 2.772630 2.922162 18 H 3.245806 2.133880 2.762765 2.670487 3.771721 19 H 1.093176 4.097285 5.470475 5.667723 2.172922 20 H 2.988065 1.100416 2.158833 3.157697 2.713795 21 O 5.425004 2.437666 1.204447 2.271709 4.995031 22 O 2.399288 3.282336 4.251814 4.632168 1.207753 6 7 8 9 10 6 O 0.000000 7 C 4.800795 0.000000 8 H 4.560352 1.095239 0.000000 9 H 5.703312 1.096534 1.805401 0.000000 10 H 5.132961 1.094019 1.813692 1.813941 0.000000 11 C 1.445684 4.647063 4.604496 5.641004 4.671826 12 H 1.992659 4.839244 4.631274 5.904602 4.753074 13 H 2.073038 3.757897 3.909945 4.723328 3.733168 14 H 2.108701 5.565856 5.627979 6.524975 5.526145 15 C 3.277205 5.548789 5.917454 6.115160 5.855531 16 H 4.289960 6.367048 6.842905 6.870345 6.594015 17 C 3.375842 4.219600 4.718738 4.701269 4.568510 18 H 3.929866 4.011614 4.691075 4.502783 4.120909 19 H 3.132634 7.025315 7.123592 7.728318 7.351598 20 H 3.502681 4.387847 4.557647 4.669302 5.160729 21 O 5.151388 2.715293 3.130580 2.377925 3.667178 22 O 2.183600 5.723338 5.472857 6.349235 6.374383 11 12 13 14 15 11 C 0.000000 12 H 1.098737 0.000000 13 H 1.096963 1.805259 0.000000 14 H 1.091581 1.805121 1.818629 0.000000 15 C 3.288896 4.387499 3.094449 3.072950 0.000000 16 H 4.137661 5.222697 3.928932 3.712218 1.093646 17 C 3.304156 4.323251 2.670322 3.492778 1.471161 18 H 3.458098 4.388131 2.608250 3.607562 2.180805 19 H 3.495212 4.418680 3.953785 2.978966 2.138174 20 H 4.217638 5.098371 3.840637 4.676876 2.746975 21 O 5.502895 6.108310 4.715223 6.248437 4.873301 22 O 3.510472 4.174273 3.871032 3.870563 3.340293 16 17 18 19 20 16 H 0.000000 17 C 2.190007 0.000000 18 H 2.583846 1.095953 0.000000 19 H 2.513948 3.462854 4.188716 0.000000 20 H 3.602127 2.148297 3.128470 3.941703 0.000000 21 O 5.610016 3.560458 3.836752 6.487209 2.779897 22 O 4.307913 3.657342 4.626871 2.894711 2.652810 21 22 21 O 0.000000 22 O 5.000792 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): 1.3872201 0.6056538 0.5525360 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 421.6515284201 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000332 -0.000130 -0.000106 Rot= 1.000000 0.000053 -0.000029 0.000034 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) = -0.211065106769 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.43D-07 Max=7.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.08D-07 Max=7.55D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.81D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000088946 -0.000127627 -0.000111468 2 6 0.000202236 0.000507748 0.000285164 3 6 0.000372534 0.000060567 -0.000017048 4 8 0.000638784 0.000231760 0.000184396 5 6 -0.000632708 0.000018153 0.000045209 6 8 -0.000906059 0.000105734 0.000200820 7 6 0.000902546 -0.000493192 -0.000487308 8 1 0.000139329 -0.000039975 -0.000054052 9 1 0.000046118 -0.000074144 -0.000067518 10 1 0.000058480 -0.000054576 -0.000044828 11 6 -0.000351496 0.000087814 0.000180963 12 1 -0.000021233 0.000006150 0.000019475 13 1 -0.000028337 0.000002135 0.000028423 14 1 -0.000022308 0.000014853 0.000001238 15 6 0.000248903 0.000006476 0.000106736 16 1 0.000042415 -0.000007840 0.000006008 17 6 0.000237057 0.000150283 0.000280319 18 1 0.000026343 -0.000017007 0.000024954 19 1 -0.000003332 -0.000032258 -0.000033422 20 1 0.000018018 0.000084247 0.000024955 21 8 0.000569218 -0.000560900 -0.000672415 22 8 -0.001447562 0.000131597 0.000099399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447562 RMS 0.000332465 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005262715 at pt 36 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.40194 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477718 -0.594343 -0.153480 2 6 0 0.487025 -1.194252 0.142272 3 6 0 1.898182 -0.755137 0.160592 4 8 0 1.987416 0.361147 -0.655468 5 6 0 -1.914674 0.394944 0.807838 6 8 0 -1.477609 1.623258 0.353233 7 6 0 3.218956 1.126725 -0.603356 8 1 0 3.095776 1.885550 0.176724 9 1 0 4.077734 0.479765 -0.388069 10 1 0 3.286534 1.573540 -1.599695 11 6 0 -1.356899 1.878740 -1.064570 12 1 0 -1.241634 2.970991 -1.095338 13 1 0 -0.448842 1.384259 -1.430859 14 1 0 -2.249827 1.564077 -1.607926 15 6 0 -1.721512 -1.386795 -0.920065 16 1 0 -2.154304 -2.149778 -1.573395 17 6 0 -0.258772 -1.237508 -0.966532 18 1 0 0.169828 -1.096572 -1.965382 19 1 0 -3.568630 -0.660041 -0.125837 20 1 0 0.089845 -1.402793 1.147001 21 8 0 2.839047 -1.176870 0.783193 22 8 0 -1.820857 0.231978 2.000869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039253 0.000000 3 C 4.390103 1.478013 0.000000 4 O 4.593733 2.303655 1.385643 0.000000 5 C 1.489913 2.955787 4.034784 4.167579 0.000000 6 O 2.484901 3.441315 4.133986 3.823193 1.380742 7 C 5.967962 3.661468 2.422698 1.451040 5.374117 8 H 6.109234 4.036329 2.899607 2.060294 5.265436 9 H 6.647006 3.997097 2.564460 2.110687 6.111165 10 H 6.325967 4.304924 3.232471 2.012254 5.851313 11 C 2.863994 3.781507 4.362784 3.695253 2.453299 12 H 3.889294 4.676450 5.031882 4.175110 3.272779 13 H 3.108521 3.162168 3.552219 2.753788 2.852924 14 H 2.612686 4.261681 5.070739 4.506489 2.704648 15 C 1.336967 2.458306 3.830013 4.108706 2.489489 16 H 2.130759 3.291377 4.623244 4.929623 3.493323 17 C 2.449171 1.336986 2.481037 2.774495 2.924945 18 H 3.247264 2.133626 2.761079 2.672910 3.776310 19 H 1.093238 4.099463 5.475137 5.673886 2.172628 20 H 2.989519 1.100329 2.159293 3.156130 2.713850 21 O 5.429981 2.437846 1.204457 2.271677 5.006902 22 O 2.399061 3.288591 4.265240 4.644971 1.207759 6 7 8 9 10 6 O 0.000000 7 C 4.818644 0.000000 8 H 4.584300 1.095223 0.000000 9 H 5.720047 1.096542 1.805399 0.000000 10 H 5.149122 1.094030 1.813671 1.813940 0.000000 11 C 1.445685 4.660117 4.622463 5.652434 4.684119 12 H 1.992592 4.851828 4.648597 5.916259 4.765664 13 H 2.073274 3.768797 3.924275 4.732379 3.743977 14 H 2.108546 5.577457 5.644802 6.534662 5.536375 15 C 3.277377 5.552145 5.925998 6.115416 5.857133 16 H 4.290177 6.367761 6.849097 6.867153 6.592913 17 C 3.378066 4.220911 4.723719 4.699886 4.568597 18 H 3.935416 4.011901 4.694981 4.499387 4.120326 19 H 3.132943 7.035047 7.140440 7.735296 7.358968 20 H 3.499138 4.387887 4.559634 4.669445 5.159624 21 O 5.163246 2.715401 3.132432 2.377107 3.666491 22 O 2.183618 5.743020 5.498644 6.368814 6.391345 11 12 13 14 15 11 C 0.000000 12 H 1.098747 0.000000 13 H 1.096926 1.805218 0.000000 14 H 1.091590 1.805161 1.818580 0.000000 15 C 3.289004 4.387631 3.091819 3.075698 0.000000 16 H 4.138082 5.223388 3.926619 3.715244 1.093752 17 C 3.305525 4.323665 2.669343 3.496364 1.471072 18 H 3.463357 4.392525 2.612086 3.614078 2.180386 19 H 3.495481 4.420320 3.951623 2.980357 2.137946 20 H 4.213380 5.092240 3.834476 4.676110 2.748460 21 O 5.509714 6.114376 4.719283 6.255148 4.872767 22 O 3.510556 4.174229 3.871296 3.870647 3.340980 16 17 18 19 20 16 H 0.000000 17 C 2.189420 0.000000 18 H 2.581567 1.096021 0.000000 19 H 2.512978 3.463437 4.189338 0.000000 20 H 3.604823 2.148460 3.128434 3.944140 0.000000 21 O 5.606569 3.558329 3.832212 6.492440 2.782357 22 O 4.308052 3.661280 4.632388 2.893663 2.655625 21 22 21 O 0.000000 22 O 5.018196 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): 1.3890173 0.6033882 0.5505857 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 421.4680857193 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000331 -0.000134 -0.000105 Rot= 1.000000 0.000052 -0.000030 0.000034 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) = -0.211195189326 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.52D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.42D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.08D-07 Max=7.51D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.81D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000085037 -0.000128163 -0.000100391 2 6 0.000198708 0.000496710 0.000267681 3 6 0.000361725 0.000061600 -0.000019116 4 8 0.000640067 0.000221451 0.000169185 5 6 -0.000614706 0.000015323 0.000047063 6 8 -0.000887558 0.000100391 0.000193694 7 6 0.000886124 -0.000487622 -0.000470459 8 1 0.000136254 -0.000041010 -0.000052014 9 1 0.000044700 -0.000072770 -0.000065929 10 1 0.000057596 -0.000052570 -0.000042794 11 6 -0.000351972 0.000082448 0.000174965 12 1 -0.000022838 0.000005945 0.000018625 13 1 -0.000027843 0.000002842 0.000027638 14 1 -0.000022153 0.000013016 0.000001187 15 6 0.000241715 0.000009914 0.000104666 16 1 0.000041257 -0.000007303 0.000006055 17 6 0.000229164 0.000156105 0.000265951 18 1 0.000025181 -0.000014916 0.000023693 19 1 -0.000002861 -0.000032302 -0.000031143 20 1 0.000017846 0.000081369 0.000023244 21 8 0.000536857 -0.000538883 -0.000639877 22 8 -0.001402226 0.000128425 0.000098077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402226 RMS 0.000323125 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005351594 at pt 36 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.57698 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478646 -0.595701 -0.154496 2 6 0 0.489106 -1.189000 0.145037 3 6 0 1.901818 -0.754399 0.160252 4 8 0 1.992390 0.362822 -0.654213 5 6 0 -1.921132 0.395143 0.808265 6 8 0 -1.484644 1.624052 0.354768 7 6 0 3.228410 1.121573 -0.608357 8 1 0 3.112892 1.881763 0.171544 9 1 0 4.084586 0.470097 -0.396312 10 1 0 3.294015 1.567133 -1.605400 11 6 0 -1.360658 1.879598 -1.062741 12 1 0 -1.244617 2.971789 -1.093045 13 1 0 -0.452268 1.384646 -1.427449 14 1 0 -2.252754 1.565602 -1.607865 15 6 0 -1.718919 -1.386719 -0.918998 16 1 0 -2.149206 -2.150872 -1.572791 17 6 0 -0.256380 -1.235812 -0.963797 18 1 0 0.173036 -1.098293 -1.962846 19 1 0 -3.569516 -0.664183 -0.129651 20 1 0 0.091804 -1.392790 1.150598 21 8 0 2.843409 -1.181187 0.778319 22 8 0 -1.831903 0.232981 2.001762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.041262 0.000000 3 C 4.394624 1.478129 0.000000 4 O 4.599853 2.303653 1.385547 0.000000 5 C 1.489800 2.959497 4.044294 4.177983 0.000000 6 O 2.484893 3.442809 4.142824 3.833864 1.380724 7 C 5.977082 3.661985 2.422782 1.451051 5.390018 8 H 6.124494 4.039126 2.901064 2.060238 5.287423 9 H 6.653602 3.996641 2.563909 2.110759 6.125787 10 H 6.332976 4.304394 3.231911 2.012299 5.864903 11 C 2.863898 3.781091 4.367769 3.702761 2.453242 12 H 3.889819 4.674485 5.035403 4.180610 3.272882 13 H 3.106186 3.159517 3.555001 2.760140 2.852209 14 H 2.614295 4.263601 5.076329 4.514131 2.705112 15 C 1.336920 2.458991 3.830711 4.111547 2.489850 16 H 2.130410 3.291932 4.622161 4.931051 3.493370 17 C 2.450138 1.336957 2.480538 2.776408 2.927732 18 H 3.248715 2.133377 2.759438 2.675337 3.780866 19 H 1.093300 4.101622 5.479753 5.680204 2.172333 20 H 2.990959 1.100242 2.159741 3.154639 2.714002 21 O 5.434814 2.438001 1.204469 2.271639 5.018621 22 O 2.398841 3.294926 4.278639 4.657927 1.207764 6 7 8 9 10 6 O 0.000000 7 C 4.836628 0.000000 8 H 4.608397 1.095207 0.000000 9 H 5.736903 1.096550 1.805395 0.000000 10 H 5.165373 1.094040 1.813651 1.813942 0.000000 11 C 1.445686 4.673394 4.640702 5.664054 4.696605 12 H 1.992529 4.864791 4.666393 5.928263 4.778572 13 H 2.073503 3.779882 3.938816 4.741591 3.754944 14 H 2.108397 5.589216 5.661838 6.544453 5.546770 15 C 3.277515 5.555546 5.934530 6.115687 5.858830 16 H 4.290359 6.368499 6.855255 6.863945 6.591910 17 C 3.380247 4.222246 4.728664 4.698526 4.568748 18 H 3.940863 4.012201 4.698841 4.496009 4.119802 19 H 3.133269 7.044848 7.157314 7.742285 7.366456 20 H 3.495693 4.387966 4.561602 4.669645 5.158568 21 O 5.175017 2.715474 3.134080 2.376345 3.665845 22 O 2.183634 5.762732 5.524416 6.388413 6.408324 11 12 13 14 15 11 C 0.000000 12 H 1.098756 0.000000 13 H 1.096888 1.805178 0.000000 14 H 1.091599 1.805199 1.818529 0.000000 15 C 3.289048 4.387693 3.089238 3.078265 0.000000 16 H 4.138436 5.223993 3.924361 3.718082 1.093857 17 C 3.306811 4.324029 2.668359 3.499750 1.470986 18 H 3.468464 4.396802 2.615844 3.620333 2.179978 19 H 3.495788 4.421943 3.949585 2.981765 2.137718 20 H 4.209161 5.086207 3.828380 4.675271 2.749905 21 O 5.516528 6.120553 4.723388 6.261757 4.872161 22 O 3.510641 4.174183 3.871591 3.870711 3.341710 16 17 18 19 20 16 H 0.000000 17 C 2.188835 0.000000 18 H 2.579316 1.096087 0.000000 19 H 2.512007 3.464020 4.189959 0.000000 20 H 3.607445 2.148614 3.128396 3.946539 0.000000 21 O 5.603053 3.556212 3.827760 6.497485 2.784726 22 O 4.308232 3.665265 4.637907 2.892598 2.658619 21 22 21 O 0.000000 22 O 5.035397 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): 1.3908418 0.6011190 0.5486417 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 421.2843495642 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000330 -0.000137 -0.000103 Rot= 1.000000 0.000051 -0.000030 0.000033 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) = -0.211321686157 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.40D-07 Max=7.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.08D-07 Max=7.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.81D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000081175 -0.000128304 -0.000090041 2 6 0.000195128 0.000485621 0.000250991 3 6 0.000351101 0.000062429 -0.000020932 4 8 0.000640348 0.000210918 0.000154195 5 6 -0.000596827 0.000012650 0.000048675 6 8 -0.000868963 0.000095362 0.000186839 7 6 0.000869359 -0.000481852 -0.000453950 8 1 0.000133144 -0.000041975 -0.000050011 9 1 0.000043272 -0.000071360 -0.000064362 10 1 0.000056698 -0.000050589 -0.000040810 11 6 -0.000352577 0.000077678 0.000169114 12 1 -0.000024305 0.000005761 0.000017815 13 1 -0.000027446 0.000003490 0.000026808 14 1 -0.000022077 0.000011369 0.000001186 15 6 0.000234686 0.000013251 0.000102442 16 1 0.000040115 -0.000006770 0.000006073 17 6 0.000221522 0.000161266 0.000252067 18 1 0.000024071 -0.000012953 0.000022472 19 1 -0.000002400 -0.000032268 -0.000028986 20 1 0.000017652 0.000078565 0.000021621 21 8 0.000505934 -0.000517205 -0.000607808 22 8 -0.001357262 0.000124916 0.000096601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357262 RMS 0.000313932 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005445499 at pt 36 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.75201 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479558 -0.597098 -0.155433 2 6 0 0.491206 -1.183720 0.147702 3 6 0 1.905449 -0.753634 0.159890 4 8 0 1.997506 0.364460 -0.653043 5 6 0 -1.927579 0.395320 0.808721 6 8 0 -1.491727 1.624829 0.356292 7 6 0 3.237947 1.116338 -0.613323 8 1 0 3.130104 1.877744 0.166469 9 1 0 4.091467 0.460315 -0.404586 10 1 0 3.301582 1.560790 -1.611000 11 6 0 -1.364533 1.880432 -1.060923 12 1 0 -1.247870 2.972578 -1.090786 13 1 0 -0.455749 1.385125 -1.424054 14 1 0 -2.255755 1.566969 -1.607799 15 6 0 -1.716328 -1.386603 -0.917925 16 1 0 -2.144110 -2.151928 -1.572169 17 6 0 -0.254000 -1.234013 -0.961133 18 1 0 0.176189 -1.099820 -1.960373 19 1 0 -3.570367 -0.668436 -0.133302 20 1 0 0.093801 -1.382853 1.154063 21 8 0 2.847640 -1.185448 0.773561 22 8 0 -1.842897 0.233982 2.002666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.043265 0.000000 3 C 4.399116 1.478244 0.000000 4 O 4.606117 2.303691 1.385449 0.000000 5 C 1.489687 2.963247 4.053786 4.188556 0.000000 6 O 2.484880 3.444340 4.151683 3.844742 1.380707 7 C 5.986267 3.662514 2.422850 1.451066 5.405990 8 H 6.139770 4.041867 2.902408 2.060196 5.309446 9 H 6.660223 3.996217 2.563392 2.110827 6.140460 10 H 6.340089 4.303902 3.231376 2.012336 5.878562 11 C 2.863799 3.780683 4.372810 3.710505 2.453191 12 H 3.890312 4.672585 5.039074 4.186450 3.272979 13 H 3.103935 3.156914 3.557868 2.766708 2.851540 14 H 2.615844 4.265427 5.081884 4.521927 2.705555 15 C 1.336874 2.459660 3.831397 4.114480 2.490217 16 H 2.130061 3.292457 4.621058 4.932543 3.493421 17 C 2.451107 1.336928 2.480056 2.778366 2.930524 18 H 3.250159 2.133132 2.757843 2.677764 3.785388 19 H 1.093363 4.103761 5.484322 5.686670 2.172035 20 H 2.992385 1.100157 2.160177 3.153225 2.714247 21 O 5.439506 2.438131 1.204483 2.271595 5.030187 22 O 2.398629 3.301334 4.292005 4.671029 1.207769 6 7 8 9 10 6 O 0.000000 7 C 4.854743 0.000000 8 H 4.632636 1.095191 0.000000 9 H 5.753876 1.096556 1.805389 0.000000 10 H 5.181713 1.094050 1.813632 1.813946 0.000000 11 C 1.445686 4.686897 4.659212 5.675866 4.709287 12 H 1.992468 4.878130 4.684656 5.940611 4.791793 13 H 2.073726 3.791163 3.953577 4.750975 3.766077 14 H 2.108254 5.601144 5.679092 6.554360 5.557341 15 C 3.277620 5.558987 5.943044 6.115971 5.860622 16 H 4.290507 6.369261 6.861373 6.860720 6.591004 17 C 3.382389 4.223602 4.733569 4.697188 4.568962 18 H 3.946212 4.012513 4.702654 4.492649 4.119343 19 H 3.133609 7.054713 7.174204 7.749282 7.374057 20 H 3.492348 4.388082 4.563548 4.669902 5.157563 21 O 5.186703 2.715513 3.135522 2.375642 3.665245 22 O 2.183649 5.782466 5.550162 6.408023 6.425313 11 12 13 14 15 11 C 0.000000 12 H 1.098766 0.000000 13 H 1.096850 1.805140 0.000000 14 H 1.091608 1.805235 1.818475 0.000000 15 C 3.289031 4.387687 3.086698 3.080665 0.000000 16 H 4.138724 5.224513 3.922148 3.720743 1.093963 17 C 3.308022 4.324349 2.667374 3.502956 1.470902 18 H 3.473432 4.400971 2.619530 3.626351 2.179578 19 H 3.496128 4.423545 3.947658 2.983183 2.137489 20 H 4.204988 5.080276 3.822355 4.674371 2.751311 21 O 5.523346 6.126841 4.727551 6.268279 4.871487 22 O 3.510727 4.174135 3.871914 3.870757 3.342479 16 17 18 19 20 16 H 0.000000 17 C 2.188252 0.000000 18 H 2.577095 1.096153 0.000000 19 H 2.511035 3.464603 4.190580 0.000000 20 H 3.609994 2.148760 3.128355 3.948902 0.000000 21 O 5.599473 3.554109 3.823399 6.502347 2.787002 22 O 4.308450 3.669292 4.643426 2.891517 2.661782 21 22 21 O 0.000000 22 O 5.052387 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): 1.3926926 0.5988466 0.5467040 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 421.1003251030 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000328 -0.000141 -0.000102 Rot= 1.000000 0.000050 -0.000030 0.000033 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) = -0.211444655523 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=8.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.39D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.07D-07 Max=7.45D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.80D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000077351 -0.000128070 -0.000080399 2 6 0.000191500 0.000474471 0.000235076 3 6 0.000340663 0.000063063 -0.000022497 4 8 0.000639633 0.000200199 0.000139475 5 6 -0.000579075 0.000010130 0.000050049 6 8 -0.000850309 0.000090650 0.000180246 7 6 0.000852278 -0.000475899 -0.000437794 8 1 0.000130003 -0.000042872 -0.000048047 9 1 0.000041833 -0.000069916 -0.000062817 10 1 0.000055785 -0.000048637 -0.000038877 11 6 -0.000353303 0.000073486 0.000163402 12 1 -0.000025639 0.000005598 0.000017043 13 1 -0.000027140 0.000004080 0.000025935 14 1 -0.000022077 0.000009908 0.000001230 15 6 0.000227822 0.000016485 0.000100072 16 1 0.000038990 -0.000006241 0.000006063 17 6 0.000214130 0.000165791 0.000238668 18 1 0.000023012 -0.000011111 0.000021290 19 1 -0.000001948 -0.000032159 -0.000026949 20 1 0.000017439 0.000075828 0.000020081 21 8 0.000476417 -0.000495877 -0.000576230 22 8 -0.001312664 0.000121094 0.000094976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312664 RMS 0.000304882 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005545122 at pt 36 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 15.92704 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480454 -0.598532 -0.156292 2 6 0 0.493326 -1.178413 0.150269 3 6 0 1.909075 -0.752844 0.159507 4 8 0 2.002762 0.366055 -0.651962 5 6 0 -1.934012 0.395473 0.809207 6 8 0 -1.498858 1.625590 0.357804 7 6 0 3.247563 1.111021 -0.618254 8 1 0 3.147405 1.873491 0.161501 9 1 0 4.098375 0.450419 -0.412892 10 1 0 3.309233 1.554514 -1.616491 11 6 0 -1.368529 1.881245 -1.059116 12 1 0 -1.251389 2.973362 -1.088558 13 1 0 -0.459299 1.385696 -1.420679 14 1 0 -2.258844 1.568192 -1.607719 15 6 0 -1.713738 -1.386448 -0.916848 16 1 0 -2.139016 -2.152943 -1.571531 17 6 0 -0.251632 -1.232114 -0.958539 18 1 0 0.179289 -1.101154 -1.957963 19 1 0 -3.571181 -0.672796 -0.136794 20 1 0 0.095836 -1.372983 1.157398 21 8 0 2.851744 -1.189652 0.768926 22 8 0 -1.853833 0.234980 2.003580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.045260 0.000000 3 C 4.403579 1.478357 0.000000 4 O 4.612520 2.303770 1.385350 0.000000 5 C 1.489574 2.967033 4.063258 4.199294 0.000000 6 O 2.484862 3.445911 4.160562 3.855827 1.380692 7 C 5.995511 3.663054 2.422902 1.451083 5.422027 8 H 6.155053 4.044549 2.903635 2.060168 5.331497 9 H 6.666868 3.995826 2.562911 2.110892 6.155180 10 H 6.347304 4.303448 3.230869 2.012366 5.892284 11 C 2.863697 3.780294 4.377917 3.718491 2.453145 12 H 3.890776 4.670756 5.042897 4.192632 3.273071 13 H 3.101758 3.154366 3.560834 2.773506 2.850915 14 H 2.617335 4.267177 5.087420 4.529888 2.705978 15 C 1.336829 2.460315 3.832071 4.117499 2.490588 16 H 2.129713 3.292951 4.619936 4.934093 3.493475 17 C 2.452076 1.336900 2.479593 2.780364 2.933321 18 H 3.251596 2.132893 2.756295 2.680186 3.789876 19 H 1.093426 4.105882 5.488844 5.693281 2.171736 20 H 2.993797 1.100074 2.160601 3.151889 2.714582 21 O 5.444059 2.438237 1.204499 2.271546 5.041598 22 O 2.398425 3.307809 4.305332 4.684273 1.207772 6 7 8 9 10 6 O 0.000000 7 C 4.872985 0.000000 8 H 4.657011 1.095175 0.000000 9 H 5.770963 1.096562 1.805382 0.000000 10 H 5.198138 1.094060 1.813613 1.813952 0.000000 11 C 1.445686 4.700629 4.677994 5.687874 4.722169 12 H 1.992409 4.891837 4.703377 5.953297 4.805322 13 H 2.073942 3.802652 3.968570 4.760543 3.777390 14 H 2.108117 5.613249 5.696567 6.564393 5.568101 15 C 3.277695 5.562465 5.951533 6.116266 5.862508 16 H 4.290623 6.370042 6.867446 6.857476 6.590195 17 C 3.384495 4.224979 4.738431 4.695871 4.569240 18 H 3.951466 4.012836 4.706416 4.489305 4.118948 19 H 3.133963 7.064635 7.191102 7.756283 7.381769 20 H 3.489103 4.388234 4.565466 4.670216 5.156610 21 O 5.198302 2.715518 3.136754 2.374998 3.664691 22 O 2.183663 5.802216 5.575873 6.427638 6.442309 11 12 13 14 15 11 C 0.000000 12 H 1.098775 0.000000 13 H 1.096812 1.805103 0.000000 14 H 1.091618 1.805269 1.818420 0.000000 15 C 3.288955 4.387618 3.084192 3.082911 0.000000 16 H 4.138948 5.224954 3.919970 3.723239 1.094068 17 C 3.309166 4.324633 2.666389 3.506002 1.470820 18 H 3.478271 4.405041 2.623145 3.632157 2.179188 19 H 3.496495 4.425127 3.945828 2.984606 2.137259 20 H 4.200869 5.074450 3.816407 4.673424 2.752677 21 O 5.530176 6.133240 4.731785 6.274731 4.870748 22 O 3.510814 4.174086 3.872264 3.870784 3.343285 16 17 18 19 20 16 H 0.000000 17 C 2.187671 0.000000 18 H 2.574903 1.096217 0.000000 19 H 2.510060 3.465185 4.191201 0.000000 20 H 3.612471 2.148899 3.128310 3.951228 0.000000 21 O 5.595833 3.552025 3.819133 6.507029 2.789184 22 O 4.308703 3.673359 4.648942 2.890422 2.665104 21 22 21 O 0.000000 22 O 5.069162 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): 1.3945685 0.5965717 0.5447730 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 420.9160168324 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000326 -0.000144 -0.000101 Rot= 1.000000 0.000049 -0.000030 0.000033 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) = -0.211564154590 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.37D-07 Max=6.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.07D-07 Max=7.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.80D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000073566 -0.000127476 -0.000071447 2 6 0.000187836 0.000463253 0.000219921 3 6 0.000330407 0.000063504 -0.000023808 4 8 0.000637940 0.000189329 0.000125072 5 6 -0.000561450 0.000007762 0.000051187 6 8 -0.000831631 0.000086255 0.000173901 7 6 0.000834903 -0.000469780 -0.000422003 8 1 0.000126838 -0.000043704 -0.000046126 9 1 0.000040385 -0.000068443 -0.000061298 10 1 0.000054856 -0.000046718 -0.000036992 11 6 -0.000354137 0.000069854 0.000157825 12 1 -0.000026843 0.000005455 0.000016310 13 1 -0.000026920 0.000004615 0.000025021 14 1 -0.000022151 0.000008624 0.000001313 15 6 0.000221123 0.000019615 0.000097564 16 1 0.000037885 -0.000005717 0.000006027 17 6 0.000206982 0.000169710 0.000225748 18 1 0.000022004 -0.000009384 0.000020149 19 1 -0.000001504 -0.000031978 -0.000025029 20 1 0.000017207 0.000073154 0.000018624 21 8 0.000448267 -0.000474907 -0.000545167 22 8 -0.001268431 0.000116976 0.000093209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268431 RMS 0.000295976 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005651274 at pt 36 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.10208 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481331 -0.599999 -0.157076 2 6 0 0.495464 -1.173082 0.152740 3 6 0 1.912696 -0.752030 0.159105 4 8 0 2.008154 0.367603 -0.650973 5 6 0 -1.940430 0.395605 0.809722 6 8 0 -1.506035 1.626337 0.359306 7 6 0 3.257256 1.105621 -0.623149 8 1 0 3.164790 1.868999 0.156644 9 1 0 4.105305 0.440411 -0.421231 10 1 0 3.316968 1.548309 -1.621874 11 6 0 -1.372653 1.882043 -1.057319 12 1 0 -1.255172 2.974143 -1.086361 13 1 0 -0.462932 1.386354 -1.417335 14 1 0 -2.262034 1.569285 -1.607621 15 6 0 -1.711149 -1.386252 -0.915770 16 1 0 -2.133924 -2.153916 -1.570881 17 6 0 -0.249274 -1.230118 -0.956015 18 1 0 0.182337 -1.102300 -1.955617 19 1 0 -3.571957 -0.677256 -0.140133 20 1 0 0.097905 -1.363180 1.160606 21 8 0 2.855722 -1.193796 0.764419 22 8 0 -1.864708 0.235970 2.004504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047248 0.000000 3 C 4.408011 1.478470 0.000000 4 O 4.619055 2.303887 1.385249 0.000000 5 C 1.489463 2.970855 4.072708 4.210194 0.000000 6 O 2.484839 3.447522 4.169464 3.867118 1.380679 7 C 6.004810 3.663603 2.422938 1.451103 5.438123 8 H 6.170337 4.047169 2.904744 2.060156 5.353566 9 H 6.673530 3.995467 2.562467 2.110953 6.169940 10 H 6.354615 4.303035 3.230391 2.012389 5.906067 11 C 2.863588 3.779933 4.383098 3.726729 2.453103 12 H 3.891212 4.669001 5.046874 4.199156 3.273159 13 H 3.099643 3.151883 3.563910 2.780545 2.850328 14 H 2.618771 4.268869 5.092956 4.538031 2.706382 15 C 1.336784 2.460954 3.832733 4.120600 2.490964 16 H 2.129365 3.293415 4.618795 4.935696 3.493532 17 C 2.453045 1.336872 2.479148 2.782399 2.936121 18 H 3.253027 2.132657 2.754792 2.682595 3.794332 19 H 1.093490 4.107984 5.493319 5.700029 2.171436 20 H 2.995195 1.099992 2.161012 3.150631 2.715006 21 O 5.448476 2.438319 1.204516 2.271490 5.052853 22 O 2.398228 3.314342 4.318613 4.697653 1.207775 6 7 8 9 10 6 O 0.000000 7 C 4.891350 0.000000 8 H 4.681513 1.095160 0.000000 9 H 5.788160 1.096568 1.805373 0.000000 10 H 5.214645 1.094070 1.813595 1.813961 0.000000 11 C 1.445685 4.714594 4.697048 5.700082 4.735256 12 H 1.992353 4.905909 4.722548 5.966314 4.819153 13 H 2.074153 3.814359 3.983807 4.770305 3.788892 14 H 2.107983 5.625543 5.714270 6.574563 5.579060 15 C 3.277740 5.565978 5.959992 6.116568 5.864485 16 H 4.290708 6.370839 6.873467 6.854210 6.589483 17 C 3.386569 4.226373 4.743244 4.694573 4.569585 18 H 3.956631 4.013167 4.710126 4.485975 4.118619 19 H 3.134328 7.074610 7.207999 7.763282 7.389586 20 H 3.485960 4.388423 4.567352 4.670589 5.155708 21 O 5.209816 2.715491 3.137774 2.374417 3.664189 22 O 2.183676 5.821973 5.601537 6.447250 6.459304 11 12 13 14 15 11 C 0.000000 12 H 1.098785 0.000000 13 H 1.096774 1.805066 0.000000 14 H 1.091627 1.805301 1.818363 0.000000 15 C 3.288825 4.387490 3.081713 3.085017 0.000000 16 H 4.139111 5.225319 3.917818 3.725585 1.094174 17 C 3.310255 4.324885 2.665406 3.508910 1.470740 18 H 3.482993 4.409017 2.626693 3.637777 2.178807 19 H 3.496882 4.426687 3.944080 2.986028 2.137029 20 H 4.196809 5.068733 3.810545 4.672445 2.754006 21 O 5.537027 6.139751 4.736104 6.281132 4.869947 22 O 3.510902 4.174035 3.872640 3.870793 3.344127 16 17 18 19 20 16 H 0.000000 17 C 2.187091 0.000000 18 H 2.572738 1.096280 0.000000 19 H 2.509084 3.465767 4.191822 0.000000 20 H 3.614878 2.149029 3.128263 3.953518 0.000000 21 O 5.592139 3.549960 3.814964 6.511535 2.791273 22 O 4.308992 3.677460 4.654451 2.889316 2.668576 21 22 21 O 0.000000 22 O 5.085715 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): 1.3964684 0.5942948 0.5428488 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 420.7314289342 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000324 -0.000146 -0.000100 Rot= 1.000000 0.000048 -0.000030 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) = -0.211680239592 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.44D-05 Max=8.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.35D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.07D-07 Max=7.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.80D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-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 -0.000069813 -0.000126540 -0.000063168 2 6 0.000184141 0.000451960 0.000205506 3 6 0.000320332 0.000063759 -0.000024873 4 8 0.000635285 0.000178345 0.000111026 5 6 -0.000543957 0.000005542 0.000052092 6 8 -0.000812963 0.000082172 0.000167794 7 6 0.000817259 -0.000463510 -0.000406583 8 1 0.000123655 -0.000044473 -0.000044250 9 1 0.000038929 -0.000066942 -0.000059807 10 1 0.000053911 -0.000044833 -0.000035157 11 6 -0.000355071 0.000066761 0.000152372 12 1 -0.000027923 0.000005332 0.000015613 13 1 -0.000026779 0.000005095 0.000024068 14 1 -0.000022295 0.000007510 0.000001433 15 6 0.000214592 0.000022641 0.000094924 16 1 0.000036798 -0.000005199 0.000005965 17 6 0.000200077 0.000173052 0.000213305 18 1 0.000021045 -0.000007765 0.000019047 19 1 -0.000001069 -0.000031729 -0.000023222 20 1 0.000016957 0.000070540 0.000017246 21 8 0.000421449 -0.000454302 -0.000514636 22 8 -0.001224560 0.000112584 0.000091306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224560 RMS 0.000287210 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005764655 at pt 36 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.27711 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482190 -0.601498 -0.157790 2 6 0 0.497620 -1.167728 0.155116 3 6 0 1.916312 -0.751193 0.158686 4 8 0 2.013681 0.369099 -0.650077 5 6 0 -1.946830 0.395714 0.810264 6 8 0 -1.513258 1.627071 0.360799 7 6 0 3.267022 1.100136 -0.628010 8 1 0 3.182252 1.864266 0.151900 9 1 0 4.112254 0.430293 -0.429606 10 1 0 3.324784 1.542177 -1.627147 11 6 0 -1.376912 1.882831 -1.055533 12 1 0 -1.259213 2.974928 -1.084191 13 1 0 -0.466662 1.387097 -1.414029 14 1 0 -2.265340 1.570264 -1.607498 15 6 0 -1.708561 -1.386014 -0.914692 16 1 0 -2.128834 -2.154843 -1.570222 17 6 0 -0.246926 -1.228024 -0.953562 18 1 0 0.185338 -1.103260 -1.953335 19 1 0 -3.572695 -0.681811 -0.143323 20 1 0 0.100009 -1.353445 1.163690 21 8 0 2.859577 -1.197877 0.760044 22 8 0 -1.875514 0.236950 2.005435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.049229 0.000000 3 C 4.412413 1.478581 0.000000 4 O 4.625718 2.304043 1.385147 0.000000 5 C 1.489352 2.974711 4.082134 4.221250 0.000000 6 O 2.484810 3.449179 4.178390 3.878616 1.380668 7 C 6.014159 3.664162 2.422959 1.451126 5.454273 8 H 6.185613 4.049722 2.905732 2.060158 5.375646 9 H 6.680207 3.995141 2.562062 2.111009 6.184737 10 H 6.362021 4.302663 3.229945 2.012404 5.919905 11 C 2.863472 3.779610 4.388364 3.735224 2.453064 12 H 3.891620 4.667327 5.051008 4.206023 3.273243 13 H 3.097580 3.149474 3.567111 2.787838 2.849775 14 H 2.620158 4.270522 5.098508 4.546369 2.706768 15 C 1.336739 2.461579 3.833384 4.123776 2.491345 16 H 2.129016 3.293850 4.617635 4.937345 3.493592 17 C 2.454016 1.336844 2.478722 2.784466 2.938925 18 H 3.254452 2.132427 2.753335 2.684988 3.798756 19 H 1.093554 4.110066 5.497747 5.706909 2.171134 20 H 2.996579 1.099912 2.161411 3.149453 2.715514 21 O 5.452757 2.438378 1.204536 2.271430 5.063951 22 O 2.398039 3.320928 4.331842 4.711161 1.207777 6 7 8 9 10 6 O 0.000000 7 C 4.909835 0.000000 8 H 4.706136 1.095144 0.000000 9 H 5.805463 1.096572 1.805362 0.000000 10 H 5.231232 1.094080 1.813578 1.813973 0.000000 11 C 1.445684 4.728796 4.716377 5.712494 4.748551 12 H 1.992299 4.920340 4.742162 5.979658 4.833281 13 H 2.074359 3.826299 3.999299 4.780275 3.800596 14 H 2.107854 5.638036 5.732206 6.584882 5.590230 15 C 3.277759 5.569520 5.968416 6.116875 5.866554 16 H 4.290764 6.371649 6.879432 6.850920 6.588865 17 C 3.388615 4.227783 4.748007 4.693293 4.569994 18 H 3.961711 4.013504 4.713780 4.482656 4.118356 19 H 3.134702 7.084630 7.224886 7.770275 7.397505 20 H 3.482921 4.388647 4.569202 4.671020 5.154860 21 O 5.221246 2.715432 3.138579 2.373901 3.663740 22 O 2.183688 5.841729 5.627144 6.466852 6.476293 11 12 13 14 15 11 C 0.000000 12 H 1.098794 0.000000 13 H 1.096735 1.805031 0.000000 14 H 1.091636 1.805332 1.818303 0.000000 15 C 3.288644 4.387307 3.079253 3.087000 0.000000 16 H 4.139216 5.225612 3.915681 3.727794 1.094280 17 C 3.311297 4.325112 2.664427 3.511701 1.470662 18 H 3.487609 4.412908 2.630177 3.643235 2.178436 19 H 3.497282 4.428224 3.942400 2.987445 2.136799 20 H 4.192819 5.063128 3.804777 4.671449 2.755296 21 O 5.543908 6.146375 4.740521 6.287498 4.869087 22 O 3.510991 4.173984 3.873040 3.870785 3.345000 16 17 18 19 20 16 H 0.000000 17 C 2.186513 0.000000 18 H 2.570602 1.096342 0.000000 19 H 2.508107 3.466349 4.192443 0.000000 20 H 3.617217 2.149151 3.128214 3.955772 0.000000 21 O 5.588395 3.547917 3.810896 6.515866 2.793268 22 O 4.309312 3.681590 4.659950 2.888201 2.672186 21 22 21 O 0.000000 22 O 5.102039 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): 1.3983909 0.5920164 0.5409316 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 420.5465652297 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000321 -0.000149 -0.000099 Rot= 1.000000 0.000047 -0.000031 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) = -0.211792965911 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.43D-05 Max=8.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.34D-07 Max=6.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.06D-07 Max=7.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.79D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000066092 -0.000125282 -0.000055544 2 6 0.000180422 0.000440594 0.000191816 3 6 0.000310433 0.000063833 -0.000025689 4 8 0.000631694 0.000167277 0.000097372 5 6 -0.000526601 0.000003468 0.000052766 6 8 -0.000794333 0.000078400 0.000161914 7 6 0.000799368 -0.000457101 -0.000391542 8 1 0.000120460 -0.000045182 -0.000042423 9 1 0.000037466 -0.000065416 -0.000058347 10 1 0.000052950 -0.000042986 -0.000033369 11 6 -0.000356091 0.000064182 0.000147039 12 1 -0.000028885 0.000005230 0.000014954 13 1 -0.000026711 0.000005525 0.000023078 14 1 -0.000022506 0.000006559 0.000001584 15 6 0.000208228 0.000025561 0.000092162 16 1 0.000035731 -0.000004686 0.000005879 17 6 0.000193408 0.000175845 0.000201331 18 1 0.000020133 -0.000006248 0.000017985 19 1 -0.000000642 -0.000031415 -0.000021526 20 1 0.000016691 0.000067979 0.000015944 21 8 0.000395926 -0.000434071 -0.000484659 22 8 -0.001181047 0.000107935 0.000089275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181047 RMS 0.000278584 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.005886261 at pt 36 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.45215 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483029 -0.603025 -0.158434 2 6 0 0.499794 -1.162353 0.157400 3 6 0 1.919922 -0.750335 0.158252 4 8 0 2.019338 0.370540 -0.649278 5 6 0 -1.953210 0.395801 0.810832 6 8 0 -1.520527 1.627794 0.362283 7 6 0 3.276857 1.094567 -0.632835 8 1 0 3.199786 1.859288 0.147272 9 1 0 4.119219 0.420066 -0.438019 10 1 0 3.332681 1.536121 -1.632309 11 6 0 -1.381312 1.883614 -1.053758 12 1 0 -1.263511 2.975718 -1.082047 13 1 0 -0.470503 1.387923 -1.410770 14 1 0 -2.268777 1.571145 -1.607345 15 6 0 -1.705972 -1.385734 -0.913616 16 1 0 -2.123745 -2.155724 -1.569558 17 6 0 -0.244587 -1.225836 -0.951178 18 1 0 0.188294 -1.104037 -1.951117 19 1 0 -3.573394 -0.686455 -0.146371 20 1 0 0.102144 -1.343781 1.166654 21 8 0 2.863310 -1.201892 0.755807 22 8 0 -1.886245 0.237915 2.006373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.051202 0.000000 3 C 4.416783 1.478690 0.000000 4 O 4.632501 2.304237 1.385045 0.000000 5 C 1.489241 2.978598 4.091533 4.232458 0.000000 6 O 2.484775 3.450884 4.187341 3.890320 1.380658 7 C 6.023551 3.664729 2.422964 1.451151 5.470471 8 H 6.200874 4.052207 2.906597 2.060175 5.397729 9 H 6.686895 3.994848 2.561695 2.111062 6.199565 10 H 6.369516 4.302333 3.229532 2.012411 5.933794 11 C 2.863347 3.779336 4.393724 3.743985 2.453029 12 H 3.892003 4.665738 5.055301 4.213234 3.273324 13 H 3.095558 3.147149 3.570450 2.795398 2.849253 14 H 2.621499 4.272157 5.104097 4.554918 2.707138 15 C 1.336694 2.462189 3.834024 4.127022 2.491729 16 H 2.128669 3.294257 4.616459 4.939035 3.493654 17 C 2.454987 1.336817 2.478313 2.786560 2.941731 18 H 3.255870 2.132200 2.751923 2.687357 3.803145 19 H 1.093618 4.112130 5.502127 5.713914 2.170832 20 H 2.997949 1.099834 2.161798 3.148355 2.716107 21 O 5.456906 2.438414 1.204557 2.271364 5.074891 22 O 2.397858 3.327557 4.345009 4.724791 1.207779 6 7 8 9 10 6 O 0.000000 7 C 4.928437 0.000000 8 H 4.730875 1.095128 0.000000 9 H 5.822871 1.096576 1.805349 0.000000 10 H 5.247897 1.094090 1.813562 1.813987 0.000000 11 C 1.445682 4.743239 4.735983 5.725116 4.762059 12 H 1.992246 4.935125 4.762212 5.993322 4.847701 13 H 2.074561 3.838483 4.015060 4.790464 3.812512 14 H 2.107729 5.650739 5.750382 6.595362 5.601623 15 C 3.277752 5.573088 5.976798 6.117185 5.868711 16 H 4.290791 6.372468 6.885333 6.847603 6.588341 17 C 3.390636 4.229206 4.752714 4.692028 4.570469 18 H 3.966710 4.013845 4.717374 4.479344 4.118160 19 H 3.135082 7.094690 7.241754 7.777258 7.405520 20 H 3.479990 4.388907 4.571015 4.671511 5.154066 21 O 5.232592 2.715341 3.139165 2.373452 3.663348 22 O 2.183700 5.861476 5.652683 6.486434 6.493268 11 12 13 14 15 11 C 0.000000 12 H 1.098804 0.000000 13 H 1.096695 1.804997 0.000000 14 H 1.091645 1.805360 1.818241 0.000000 15 C 3.288416 4.387073 3.076804 3.088874 0.000000 16 H 4.139264 5.225837 3.913548 3.729881 1.094386 17 C 3.312303 4.325320 2.663457 3.514400 1.470586 18 H 3.492130 4.416721 2.633601 3.648558 2.178073 19 H 3.497689 4.429736 3.940772 2.988850 2.136568 20 H 4.188908 5.057642 3.799111 4.670453 2.756549 21 O 5.550828 6.153112 4.745051 6.293850 4.868173 22 O 3.511080 4.173931 3.873462 3.870761 3.345903 16 17 18 19 20 16 H 0.000000 17 C 2.185937 0.000000 18 H 2.568493 1.096403 0.000000 19 H 2.507129 3.466930 4.193063 0.000000 20 H 3.619487 2.149266 3.128161 3.957991 0.000000 21 O 5.584607 3.545898 3.806931 6.520028 2.795168 22 O 4.309663 3.685745 4.665434 2.887080 2.675927 21 22 21 O 0.000000 22 O 5.118128 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): 1.4003347 0.5897372 0.5390216 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 420.3614296290 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000318 -0.000152 -0.000098 Rot= 1.000000 0.000046 -0.000031 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) = -0.211902388266 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.73D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.16D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.32D-07 Max=6.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.06D-07 Max=7.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.79D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.69D-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 -0.000062402 -0.000123717 -0.000048554 2 6 0.000176684 0.000429152 0.000178833 3 6 0.000300710 0.000063734 -0.000026267 4 8 0.000627190 0.000156156 0.000084146 5 6 -0.000509384 0.000001538 0.000053217 6 8 -0.000775769 0.000074931 0.000156247 7 6 0.000781254 -0.000450570 -0.000376887 8 1 0.000117255 -0.000045832 -0.000040647 9 1 0.000035996 -0.000063867 -0.000056917 10 1 0.000051972 -0.000041179 -0.000031629 11 6 -0.000357189 0.000062096 0.000141819 12 1 -0.000029732 0.000005149 0.000014329 13 1 -0.000026710 0.000005904 0.000022054 14 1 -0.000022779 0.000005760 0.000001762 15 6 0.000202029 0.000028378 0.000089282 16 1 0.000034684 -0.000004181 0.000005769 17 6 0.000186971 0.000178118 0.000189824 18 1 0.000019266 -0.000004828 0.000016963 19 1 -0.000000225 -0.000031038 -0.000019939 20 1 0.000016411 0.000065468 0.000014717 21 8 0.000371657 -0.000414219 -0.000455248 22 8 -0.001137890 0.000103047 0.000087124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137890 RMS 0.000270096 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006016956 at pt 36 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.62718 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483847 -0.604577 -0.159014 2 6 0 0.501986 -1.156961 0.159593 3 6 0 1.923528 -0.749457 0.157805 4 8 0 2.025124 0.371920 -0.648577 5 6 0 -1.959566 0.395867 0.811425 6 8 0 -1.527841 1.628508 0.363758 7 6 0 3.286759 1.088912 -0.637626 8 1 0 3.217387 1.854062 0.142762 9 1 0 4.126197 0.409729 -0.446473 10 1 0 3.340655 1.530142 -1.637359 11 6 0 -1.385862 1.884397 -1.051994 12 1 0 -1.268061 2.976520 -1.079926 13 1 0 -0.474471 1.388830 -1.407567 14 1 0 -2.272360 1.571943 -1.607155 15 6 0 -1.703381 -1.385410 -0.912544 16 1 0 -2.118658 -2.156555 -1.568891 17 6 0 -0.242255 -1.223556 -0.948864 18 1 0 0.191207 -1.104632 -1.948963 19 1 0 -3.574052 -0.691181 -0.149280 20 1 0 0.104311 -1.334189 1.169498 21 8 0 2.866926 -1.205841 0.751713 22 8 0 -1.896895 0.238863 2.007316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053169 0.000000 3 C 4.421122 1.478798 0.000000 4 O 4.639400 2.304466 1.384941 0.000000 5 C 1.489131 2.982516 4.100903 4.243811 0.000000 6 O 2.484735 3.452640 4.196318 3.902230 1.380650 7 C 6.032981 3.665305 2.422955 1.451179 5.486710 8 H 6.216112 4.054620 2.907337 2.060207 5.419805 9 H 6.693588 3.994588 2.561369 2.111109 6.214419 10 H 6.377096 4.302046 3.229154 2.012409 5.947728 11 C 2.863211 3.779123 4.399189 3.753019 2.452996 12 H 3.892360 4.664240 5.059755 4.220790 3.273401 13 H 3.093565 3.144919 3.573942 2.803239 2.848756 14 H 2.622799 4.273794 5.109742 4.563693 2.707494 15 C 1.336650 2.462785 3.834652 4.130331 2.492117 16 H 2.128321 3.294635 4.615265 4.940758 3.493719 17 C 2.455959 1.336789 2.477923 2.788677 2.944538 18 H 3.257282 2.131978 2.750555 2.689695 3.807501 19 H 1.093683 4.114176 5.506459 5.721036 2.170529 20 H 2.999306 1.099757 2.162172 3.147338 2.716781 21 O 5.460925 2.438428 1.204579 2.271293 5.085671 22 O 2.397684 3.334222 4.358108 4.738534 1.207780 6 7 8 9 10 6 O 0.000000 7 C 4.947151 0.000000 8 H 4.755724 1.095113 0.000000 9 H 5.840380 1.096579 1.805334 0.000000 10 H 5.264637 1.094100 1.813547 1.814004 0.000000 11 C 1.445680 4.757928 4.755867 5.737952 4.775784 12 H 1.992196 4.950260 4.782690 6.007303 4.862408 13 H 2.074760 3.850923 4.031102 4.800884 3.824652 14 H 2.107607 5.663665 5.768807 6.606016 5.613253 15 C 3.277722 5.576679 5.985132 6.117493 5.870954 16 H 4.290792 6.373291 6.891167 6.844256 6.587908 17 C 3.392636 4.230640 4.757363 4.690776 4.571009 18 H 3.971632 4.014185 4.720906 4.476037 4.118028 19 H 3.135466 7.104783 7.258595 7.784225 7.413625 20 H 3.477170 4.389202 4.572787 4.672064 5.153326 21 O 5.243855 2.715219 3.139530 2.373073 3.663016 22 O 2.183711 5.881204 5.678143 6.505990 6.510222 11 12 13 14 15 11 C 0.000000 12 H 1.098813 0.000000 13 H 1.096655 1.804963 0.000000 14 H 1.091655 1.805388 1.818178 0.000000 15 C 3.288145 4.386793 3.074357 3.090656 0.000000 16 H 4.139259 5.225999 3.911410 3.731861 1.094491 17 C 3.313283 4.325516 2.662497 3.517028 1.470512 18 H 3.496569 4.420463 2.636966 3.653772 2.177720 19 H 3.498096 4.431222 3.939180 2.990240 2.136337 20 H 4.185085 5.052279 3.793559 4.669472 2.757766 21 O 5.557799 6.159964 4.749709 6.300206 4.867206 22 O 3.511170 4.173878 3.873905 3.870720 3.346833 16 17 18 19 20 16 H 0.000000 17 C 2.185363 0.000000 18 H 2.566413 1.096462 0.000000 19 H 2.506150 3.467511 4.193683 0.000000 20 H 3.621691 2.149373 3.128106 3.960175 0.000000 21 O 5.580779 3.543907 3.803072 6.524022 2.796973 22 O 4.310041 3.689919 4.670898 2.885956 2.679786 21 22 21 O 0.000000 22 O 5.133975 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): 1.4022984 0.5874577 0.5371190 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 420.1760265162 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000314 -0.000154 -0.000097 Rot= 1.000000 0.000045 -0.000031 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) = -0.212008560798 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.30D-07 Max=6.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.06D-07 Max=7.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.79D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000058744 -0.000121862 -0.000042177 2 6 0.000172931 0.000417635 0.000166537 3 6 0.000291158 0.000063469 -0.000026606 4 8 0.000621803 0.000145011 0.000071373 5 6 -0.000492310 -0.000000255 0.000053446 6 8 -0.000757298 0.000071761 0.000150783 7 6 0.000762940 -0.000443925 -0.000362619 8 1 0.000114048 -0.000046426 -0.000038925 9 1 0.000034521 -0.000062297 -0.000055520 10 1 0.000050977 -0.000039415 -0.000029935 11 6 -0.000358349 0.000060474 0.000136707 12 1 -0.000030472 0.000005089 0.000013740 13 1 -0.000026768 0.000006237 0.000020998 14 1 -0.000023112 0.000005105 0.000001962 15 6 0.000195996 0.000031088 0.000086293 16 1 0.000033656 -0.000003683 0.000005637 17 6 0.000180760 0.000179900 0.000178775 18 1 0.000018445 -0.000003497 0.000015981 19 1 0.000000185 -0.000030603 -0.000018455 20 1 0.000016116 0.000063006 0.000013563 21 8 0.000348605 -0.000394752 -0.000426419 22 8 -0.001095088 0.000097939 0.000084861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095088 RMS 0.000261745 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006157919 at pt 36 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.80222 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484642 -0.606152 -0.159533 2 6 0 0.504196 -1.151553 0.161697 3 6 0 1.927129 -0.748561 0.157348 4 8 0 2.031034 0.373236 -0.647978 5 6 0 -1.965896 0.395912 0.812042 6 8 0 -1.535201 1.629215 0.365226 7 6 0 3.296722 1.083171 -0.642382 8 1 0 3.235049 1.848583 0.138374 9 1 0 4.133183 0.399284 -0.454971 10 1 0 3.348706 1.524245 -1.642296 11 6 0 -1.390568 1.885185 -1.050241 12 1 0 -1.272861 2.977337 -1.077825 13 1 0 -0.478582 1.389815 -1.404431 14 1 0 -2.276105 1.572675 -1.606922 15 6 0 -1.700788 -1.385040 -0.911479 16 1 0 -2.113571 -2.157334 -1.568225 17 6 0 -0.239929 -1.221183 -0.946619 18 1 0 0.194081 -1.105048 -1.946872 19 1 0 -3.574669 -0.695985 -0.152058 20 1 0 0.106506 -1.324673 1.172228 21 8 0 2.870425 -1.209719 0.747767 22 8 0 -1.907457 0.239790 2.008262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055128 0.000000 3 C 4.425428 1.478905 0.000000 4 O 4.646408 2.304732 1.384837 0.000000 5 C 1.489022 2.986462 4.110241 4.255305 0.000000 6 O 2.484688 3.454452 4.205325 3.914345 1.380644 7 C 6.042444 3.665888 2.422931 1.451209 5.502983 8 H 6.231320 4.056960 2.907950 2.060255 5.441867 9 H 6.700283 3.994361 2.561085 2.111152 6.229294 10 H 6.384757 4.301804 3.228814 2.012399 5.961703 11 C 2.863061 3.778982 4.404770 3.762335 2.452964 12 H 3.892694 4.662840 5.064375 4.228691 3.273476 13 H 3.091591 3.142795 3.577603 2.811374 2.848280 14 H 2.624063 4.275454 5.115462 4.572709 2.707838 15 C 1.336606 2.463368 3.835268 4.133699 2.492508 16 H 2.127974 3.294986 4.614055 4.942509 3.493786 17 C 2.456930 1.336763 2.477550 2.790812 2.947346 18 H 3.258687 2.131759 2.749232 2.691997 3.811823 19 H 1.093748 4.116203 5.510742 5.728270 2.170226 20 H 3.000651 1.099682 2.162534 3.146403 2.717535 21 O 5.464817 2.438421 1.204603 2.271217 5.096291 22 O 2.397518 3.340914 4.371129 4.752381 1.207780 6 7 8 9 10 6 O 0.000000 7 C 4.965977 0.000000 8 H 4.780677 1.095097 0.000000 9 H 5.857989 1.096581 1.805317 0.000000 10 H 5.281450 1.094110 1.813532 1.814024 0.000000 11 C 1.445678 4.772868 4.776032 5.751007 4.789732 12 H 1.992147 4.965739 4.803590 6.021596 4.877395 13 H 2.074956 3.863634 4.047440 4.811549 3.837028 14 H 2.107487 5.676826 5.787487 6.616858 5.625131 15 C 3.277671 5.580286 5.993414 6.117797 5.873281 16 H 4.290769 6.374115 6.896927 6.840875 6.587563 17 C 3.394619 4.232081 4.761948 4.689535 4.571612 18 H 3.976482 4.014521 4.724371 4.472730 4.117961 19 H 3.135852 7.114902 7.275400 7.791172 7.421816 20 H 3.474465 4.389533 4.574515 4.672679 5.152643 21 O 5.255038 2.715066 3.139669 2.372768 3.662746 22 O 2.183723 5.900905 5.703514 6.525510 6.527147 11 12 13 14 15 11 C 0.000000 12 H 1.098822 0.000000 13 H 1.096614 1.804931 0.000000 14 H 1.091664 1.805413 1.818112 0.000000 15 C 3.287836 4.386471 3.071907 3.092363 0.000000 16 H 4.139203 5.226101 3.909256 3.733749 1.094597 17 C 3.314247 4.325706 2.661552 3.519610 1.470440 18 H 3.500937 4.424142 2.640277 3.658905 2.177376 19 H 3.498495 4.432681 3.937608 2.991607 2.136105 20 H 4.181362 5.047046 3.788131 4.668525 2.758947 21 O 5.564829 6.166931 4.754511 6.306587 4.866192 22 O 3.511259 4.173824 3.874366 3.870664 3.347786 16 17 18 19 20 16 H 0.000000 17 C 2.184790 0.000000 18 H 2.564360 1.096521 0.000000 19 H 2.505170 3.468091 4.194302 0.000000 20 H 3.623830 2.149474 3.128049 3.962326 0.000000 21 O 5.576917 3.541945 3.799322 6.527851 2.798683 22 O 4.310446 3.694105 4.676338 2.884832 2.683755 21 22 21 O 0.000000 22 O 5.149570 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): 1.4042805 0.5851785 0.5352240 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 419.9903611410 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000310 -0.000156 -0.000096 Rot= 1.000000 0.000043 -0.000031 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) = -0.212111537290 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.41D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.29D-07 Max=6.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.06D-07 Max=7.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.79D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000055118 -0.000119736 -0.000036395 2 6 0.000169165 0.000406048 0.000154913 3 6 0.000281779 0.000063044 -0.000026715 4 8 0.000615566 0.000133871 0.000059077 5 6 -0.000475383 -0.000001910 0.000053463 6 8 -0.000738943 0.000068879 0.000145507 7 6 0.000744447 -0.000437181 -0.000348743 8 1 0.000110841 -0.000046966 -0.000037260 9 1 0.000033042 -0.000060707 -0.000054155 10 1 0.000049965 -0.000037694 -0.000028285 11 6 -0.000359560 0.000059293 0.000131698 12 1 -0.000031111 0.000005050 0.000013185 13 1 -0.000026880 0.000006526 0.000019915 14 1 -0.000023499 0.000004585 0.000002182 15 6 0.000190124 0.000033696 0.000083201 16 1 0.000032649 -0.000003192 0.000005483 17 6 0.000174767 0.000181218 0.000168175 18 1 0.000017666 -0.000002250 0.000015037 19 1 0.000000585 -0.000030113 -0.000017072 20 1 0.000015809 0.000060588 0.000012478 21 8 0.000326728 -0.000375675 -0.000398187 22 8 -0.001052641 0.000092628 0.000082497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052641 RMS 0.000253532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006310520 at pt 36 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 16.97725 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485413 -0.607746 -0.159993 2 6 0 0.506424 -1.146133 0.163715 3 6 0 1.930724 -0.747647 0.156883 4 8 0 2.037064 0.374482 -0.647481 5 6 0 -1.972197 0.395936 0.812681 6 8 0 -1.542607 1.629917 0.366686 7 6 0 3.306745 1.077342 -0.647103 8 1 0 3.252767 1.842848 0.134108 9 1 0 4.140175 0.388732 -0.463515 10 1 0 3.356830 1.518429 -1.647119 11 6 0 -1.395440 1.885985 -1.048499 12 1 0 -1.277907 2.978173 -1.075742 13 1 0 -0.482850 1.390876 -1.401369 14 1 0 -2.280028 1.573357 -1.606640 15 6 0 -1.698193 -1.384624 -0.910423 16 1 0 -2.108485 -2.158058 -1.567563 17 6 0 -0.237607 -1.218722 -0.944443 18 1 0 0.196919 -1.105286 -1.944845 19 1 0 -3.575243 -0.700859 -0.154709 20 1 0 0.108729 -1.315234 1.174844 21 8 0 2.873811 -1.213524 0.743975 22 8 0 -1.917922 0.240691 2.009211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.057080 0.000000 3 C 4.429701 1.479010 0.000000 4 O 4.653517 2.305031 1.384732 0.000000 5 C 1.488914 2.990434 4.119544 4.266932 0.000000 6 O 2.484635 3.456325 4.214363 3.926665 1.380640 7 C 6.051933 3.666478 2.422893 1.451241 5.519285 8 H 6.246489 4.059223 2.908433 2.060319 5.463906 9 H 6.706975 3.994168 2.560844 2.111189 6.244183 10 H 6.392494 4.301608 3.228514 2.012380 5.975712 11 C 2.862897 3.778927 4.410479 3.771941 2.452934 12 H 3.893005 4.661544 5.069163 4.236939 3.273550 13 H 3.089622 3.140790 3.581448 2.819818 2.847819 14 H 2.625296 4.277160 5.121279 4.581983 2.708171 15 C 1.336563 2.463937 3.835873 4.137117 2.492902 16 H 2.127627 3.295310 4.612829 4.944279 3.493855 17 C 2.457902 1.336736 2.477194 2.792958 2.950153 18 H 3.260084 2.131545 2.747953 2.694254 3.816108 19 H 1.093813 4.118212 5.514976 5.735607 2.169922 20 H 3.001983 1.099608 2.162884 3.145550 2.718367 21 O 5.468583 2.438393 1.204629 2.271136 5.106747 22 O 2.397361 3.347625 4.384063 4.766323 1.207779 6 7 8 9 10 6 O 0.000000 7 C 4.984909 0.000000 8 H 4.805731 1.095082 0.000000 9 H 5.875695 1.096583 1.805298 0.000000 10 H 5.298333 1.094120 1.813518 1.814046 0.000000 11 C 1.445676 4.788064 4.796483 5.764287 4.803906 12 H 1.992100 4.981558 4.824905 6.036194 4.892659 13 H 2.075149 3.876629 4.064087 4.822471 3.849650 14 H 2.107369 5.690234 5.806432 6.627901 5.637271 15 C 3.277601 5.583907 6.001636 6.118093 5.875687 16 H 4.290722 6.374934 6.902606 6.837457 6.587303 17 C 3.396590 4.233527 4.766466 4.688302 4.572278 18 H 3.981264 4.014849 4.727764 4.469418 4.117956 19 H 3.136236 7.125041 7.292160 7.798093 7.430086 20 H 3.471879 4.389899 4.576199 4.673359 5.152018 21 O 5.266142 2.714885 3.139580 2.372538 3.662541 22 O 2.183735 5.920569 5.728783 6.544985 6.544034 11 12 13 14 15 11 C 0.000000 12 H 1.098832 0.000000 13 H 1.096572 1.804899 0.000000 14 H 1.091674 1.805438 1.818043 0.000000 15 C 3.287493 4.386111 3.069444 3.094011 0.000000 16 H 4.139100 5.226148 3.907076 3.735561 1.094703 17 C 3.315208 4.325897 2.660625 3.522171 1.470371 18 H 3.505245 4.427764 2.643535 3.663983 2.177041 19 H 3.498881 4.434110 3.936040 2.992949 2.135874 20 H 4.177749 5.041949 3.782839 4.667630 2.760094 21 O 5.571931 6.174015 4.759472 6.313014 4.865133 22 O 3.511349 4.173771 3.874843 3.870593 3.348760 16 17 18 19 20 16 H 0.000000 17 C 2.184220 0.000000 18 H 2.562335 1.096579 0.000000 19 H 2.504190 3.468670 4.194920 0.000000 20 H 3.625905 2.149567 3.127989 3.964445 0.000000 21 O 5.573026 3.540014 3.795684 6.531520 2.800298 22 O 4.310873 3.698298 4.681748 2.883710 2.687822 21 22 21 O 0.000000 22 O 5.164907 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): 1.4062795 0.5829002 0.5333370 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 419.8044400606 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000306 -0.000158 -0.000095 Rot= 1.000000 0.000042 -0.000032 0.000031 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) = -0.212211371294 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.40D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.27D-07 Max=6.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.05D-07 Max=7.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.78D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000051528 -0.000117355 -0.000031185 2 6 0.000165393 0.000394396 0.000143941 3 6 0.000272565 0.000062470 -0.000026599 4 8 0.000608511 0.000122759 0.000047278 5 6 -0.000458608 -0.000003435 0.000053269 6 8 -0.000720727 0.000066277 0.000140413 7 6 0.000725801 -0.000430346 -0.000335257 8 1 0.000107637 -0.000047455 -0.000035653 9 1 0.000031559 -0.000059099 -0.000052825 10 1 0.000048937 -0.000036020 -0.000026678 11 6 -0.000360807 0.000058523 0.000126787 12 1 -0.000031653 0.000005031 0.000012661 13 1 -0.000027039 0.000006773 0.000018806 14 1 -0.000023936 0.000004191 0.000002417 15 6 0.000184412 0.000036202 0.000080013 16 1 0.000031663 -0.000002709 0.000005309 17 6 0.000168987 0.000182100 0.000158017 18 1 0.000016928 -0.000001083 0.000014133 19 1 0.000000975 -0.000029570 -0.000015787 20 1 0.000015490 0.000058211 0.000011461 21 8 0.000305988 -0.000356993 -0.000370561 22 8 -0.001010549 0.000087133 0.000080041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010549 RMS 0.000245456 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006475860 at pt 36 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 17.15228 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486159 -0.609357 -0.160399 2 6 0 0.508669 -1.140704 0.165648 3 6 0 1.934315 -0.746717 0.156413 4 8 0 2.043212 0.375654 -0.647089 5 6 0 -1.978465 0.395940 0.813340 6 8 0 -1.550059 1.630615 0.368140 7 6 0 3.316822 1.071424 -0.651791 8 1 0 3.270536 1.836854 0.129967 9 1 0 4.147169 0.378073 -0.472112 10 1 0 3.365025 1.512698 -1.651828 11 6 0 -1.400484 1.886801 -1.046769 12 1 0 -1.283198 2.979034 -1.073675 13 1 0 -0.487293 1.392011 -1.398393 14 1 0 -2.284145 1.574006 -1.606303 15 6 0 -1.695593 -1.384161 -0.909379 16 1 0 -2.103398 -2.158725 -1.566911 17 6 0 -0.235290 -1.216171 -0.942334 18 1 0 0.199723 -1.105347 -1.942880 19 1 0 -3.575774 -0.705797 -0.157241 20 1 0 0.110979 -1.305879 1.177350 21 8 0 2.877085 -1.217255 0.740342 22 8 0 -1.928283 0.241563 2.010160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.059025 0.000000 3 C 4.433940 1.479113 0.000000 4 O 4.660721 2.305364 1.384627 0.000000 5 C 1.488806 2.994431 4.128809 4.278686 0.000000 6 O 2.484575 3.458262 4.223435 3.939190 1.380637 7 C 6.061442 3.667075 2.422841 1.451275 5.535608 8 H 6.261613 4.061407 2.908784 2.060399 5.485913 9 H 6.713659 3.994008 2.560648 2.111222 6.259081 10 H 6.400299 4.301457 3.228254 2.012351 5.989749 11 C 2.862717 3.778969 4.416328 3.781845 2.452904 12 H 3.893294 4.660359 5.074123 4.245535 3.273622 13 H 3.087648 3.138918 3.585493 2.828585 2.847370 14 H 2.626504 4.278933 5.127214 4.591531 2.708497 15 C 1.336520 2.464492 3.836466 4.140580 2.493298 16 H 2.127281 3.295607 4.611587 4.946062 3.493926 17 C 2.458873 1.336710 2.476856 2.795112 2.952957 18 H 3.261473 2.131335 2.746717 2.696459 3.820356 19 H 1.093879 4.120203 5.519160 5.743038 2.169619 20 H 3.003305 1.099537 2.163222 3.144783 2.719276 21 O 5.472227 2.438345 1.204656 2.271050 5.117040 22 O 2.397211 3.354344 4.396901 4.780348 1.207778 6 7 8 9 10 6 O 0.000000 7 C 5.003947 0.000000 8 H 4.830880 1.095067 0.000000 9 H 5.893496 1.096583 1.805277 0.000000 10 H 5.315283 1.094130 1.813504 1.814071 0.000000 11 C 1.445673 4.803522 4.817223 5.777798 4.818312 12 H 1.992054 4.997714 4.846630 6.051096 4.908195 13 H 2.075341 3.889920 4.081059 4.833663 3.862531 14 H 2.107252 5.703903 5.825650 6.639159 5.649686 15 C 3.277515 5.587535 6.009792 6.118376 5.878169 16 H 4.290654 6.375743 6.908199 6.833998 6.587125 17 C 3.398552 4.234974 4.770912 4.687074 4.573005 18 H 3.985980 4.015164 4.731081 4.466097 4.118010 19 H 3.136617 7.135192 7.308865 7.804983 7.438427 20 H 3.469419 4.390303 4.577836 4.674104 5.151450 21 O 5.277169 2.714674 3.139258 2.372388 3.662404 22 O 2.183747 5.940183 5.753937 6.564405 6.560873 11 12 13 14 15 11 C 0.000000 12 H 1.098841 0.000000 13 H 1.096529 1.804868 0.000000 14 H 1.091684 1.805461 1.817973 0.000000 15 C 3.287120 4.385719 3.066961 3.095617 0.000000 16 H 4.138952 5.226144 3.904859 3.737312 1.094808 17 C 3.316176 4.326096 2.659720 3.524734 1.470303 18 H 3.509506 4.431336 2.646744 3.669035 2.176714 19 H 3.499244 4.435508 3.934459 2.994259 2.135643 20 H 4.174258 5.036995 3.777696 4.666806 2.761207 21 O 5.579116 6.181218 4.764608 6.319508 4.864033 22 O 3.511438 4.173718 3.875334 3.870510 3.349751 16 17 18 19 20 16 H 0.000000 17 C 2.183652 0.000000 18 H 2.560338 1.096636 0.000000 19 H 2.503210 3.469249 4.195536 0.000000 20 H 3.627917 2.149653 3.127927 3.966532 0.000000 21 O 5.569112 3.538118 3.792159 6.535031 2.801817 22 O 4.311321 3.702491 4.687121 2.882594 2.691977 21 22 21 O 0.000000 22 O 5.179976 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): 1.4082936 0.5806236 0.5314581 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 419.6182717694 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000301 -0.000159 -0.000094 Rot= 1.000000 0.000041 -0.000032 0.000031 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) = -0.212308116335 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.39D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.26D-07 Max=6.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.05D-07 Max=7.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.78D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000047976 -0.000114736 -0.000026524 2 6 0.000161613 0.000382683 0.000133598 3 6 0.000263518 0.000061752 -0.000026265 4 8 0.000600677 0.000111702 0.000035993 5 6 -0.000441987 -0.000004831 0.000052872 6 8 -0.000702669 0.000063944 0.000135486 7 6 0.000707020 -0.000423430 -0.000322164 8 1 0.000104443 -0.000047895 -0.000034109 9 1 0.000030074 -0.000057475 -0.000051528 10 1 0.000047894 -0.000034394 -0.000025113 11 6 -0.000362075 0.000058135 0.000121970 12 1 -0.000032106 0.000005032 0.000012168 13 1 -0.000027240 0.000006982 0.000017678 14 1 -0.000024416 0.000003912 0.000002665 15 6 0.000178855 0.000038606 0.000076734 16 1 0.000030697 -0.000002234 0.000005115 17 6 0.000163411 0.000182577 0.000148291 18 1 0.000016230 0.000000009 0.000013265 19 1 0.000001355 -0.000028979 -0.000014594 20 1 0.000015159 0.000055874 0.000010510 21 8 0.000286339 -0.000338707 -0.000343553 22 8 -0.000968816 0.000081471 0.000077506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968816 RMS 0.000237518 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006658644 at pt 71 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 17.32732 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486878 -0.610981 -0.160755 2 6 0 0.510932 -1.135268 0.167500 3 6 0 1.937899 -0.745774 0.155941 4 8 0 2.049473 0.376748 -0.646802 5 6 0 -1.984698 0.395923 0.814019 6 8 0 -1.557558 1.631313 0.369587 7 6 0 3.326950 1.065415 -0.656446 8 1 0 3.288350 1.830594 0.125953 9 1 0 4.154160 0.367308 -0.480763 10 1 0 3.373288 1.507052 -1.656422 11 6 0 -1.405711 1.887641 -1.045051 12 1 0 -1.288731 2.979924 -1.071621 13 1 0 -0.491925 1.393218 -1.395512 14 1 0 -2.288473 1.574639 -1.605906 15 6 0 -1.692987 -1.383648 -0.908348 16 1 0 -2.098311 -2.159332 -1.566272 17 6 0 -0.232974 -1.213534 -0.940294 18 1 0 0.202498 -1.105231 -1.940977 19 1 0 -3.576259 -0.710791 -0.159660 20 1 0 0.113253 -1.296610 1.179749 21 8 0 2.880252 -1.220907 0.736876 22 8 0 -1.938530 0.242403 2.011108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.060962 0.000000 3 C 4.438144 1.479215 0.000000 4 O 4.668011 2.305730 1.384522 0.000000 5 C 1.488700 2.998450 4.138032 4.290559 0.000000 6 O 2.484509 3.460269 4.232542 3.951918 1.380636 7 C 6.070965 3.667677 2.422775 1.451311 5.551945 8 H 6.276683 4.063511 2.909002 2.060495 5.507881 9 H 6.720330 3.993882 2.560499 2.111248 6.273982 10 H 6.408169 4.301352 3.228037 2.012314 6.003807 11 C 2.862519 3.779124 4.422328 3.792056 2.452874 12 H 3.893563 4.659293 5.079260 4.254480 3.273693 13 H 3.085656 3.137191 3.589755 2.837689 2.846927 14 H 2.627691 4.280798 5.133288 4.601369 2.708816 15 C 1.336477 2.465035 3.837047 4.144081 2.493696 16 H 2.126935 3.295879 4.610331 4.947851 3.493998 17 C 2.459844 1.336685 2.476534 2.797266 2.955758 18 H 3.262854 2.131129 2.745522 2.698604 3.824564 19 H 1.093944 4.122176 5.523293 5.750556 2.169316 20 H 3.004616 1.099467 2.163548 3.144100 2.720262 21 O 5.475749 2.438278 1.204684 2.270960 5.127165 22 O 2.397069 3.361061 4.409631 4.794445 1.207776 6 7 8 9 10 6 O 0.000000 7 C 5.023087 0.000000 8 H 4.856119 1.095052 0.000000 9 H 5.911390 1.096583 1.805253 0.000000 10 H 5.332297 1.094140 1.813492 1.814098 0.000000 11 C 1.445671 4.819248 4.838255 5.791545 4.832954 12 H 1.992009 5.014203 4.868759 6.066296 4.923999 13 H 2.075533 3.903522 4.098369 4.845138 3.875681 14 H 2.107136 5.717846 5.845152 6.650648 5.662390 15 C 3.277415 5.591166 6.017878 6.118644 5.880723 16 H 4.290566 6.376537 6.913700 6.830492 6.587025 17 C 3.400510 4.236418 4.775283 4.685848 4.573790 18 H 3.990636 4.015461 4.734317 4.462760 4.118119 19 H 3.136990 7.145348 7.325508 7.811835 7.446833 20 H 3.467089 4.390743 4.579426 4.674917 5.150943 21 O 5.288120 2.714434 3.138699 2.372322 3.662338 22 O 2.183759 5.959738 5.778966 6.583760 6.577654 11 12 13 14 15 11 C 0.000000 12 H 1.098850 0.000000 13 H 1.096485 1.804838 0.000000 14 H 1.091695 1.805483 1.817901 0.000000 15 C 3.286723 4.385298 3.064451 3.097200 0.000000 16 H 4.138762 5.226093 3.902595 3.739020 1.094914 17 C 3.317163 4.326311 2.658841 3.527326 1.470237 18 H 3.513730 4.434865 2.649906 3.674086 2.176396 19 H 3.499578 4.436872 3.932848 2.995532 2.135411 20 H 4.170904 5.032193 3.772715 4.666072 2.762287 21 O 5.586395 6.188543 4.769937 6.326090 4.862896 22 O 3.511526 4.173665 3.875835 3.870414 3.350755 16 17 18 19 20 16 H 0.000000 17 C 2.183086 0.000000 18 H 2.558369 1.096692 0.000000 19 H 2.502231 3.469826 4.196150 0.000000 20 H 3.629867 2.149733 3.127862 3.968588 0.000000 21 O 5.565179 3.536258 3.788752 6.538388 2.803239 22 O 4.311788 3.706676 4.692451 2.881487 2.696207 21 22 21 O 0.000000 22 O 5.194767 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): 1.4103213 0.5783491 0.5295876 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 419.4318674620 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000296 -0.000160 -0.000093 Rot= 1.000000 0.000039 -0.000032 0.000031 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) = -0.212401826102 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.24D-07 Max=6.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.05D-07 Max=7.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.78D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 -0.000044464 -0.000111897 -0.000022393 2 6 0.000157829 0.000370918 0.000123870 3 6 0.000254631 0.000060902 -0.000025725 4 8 0.000592098 0.000100724 0.000025235 5 6 -0.000425527 -0.000006102 0.000052283 6 8 -0.000684790 0.000061867 0.000130714 7 6 0.000688132 -0.000416442 -0.000309462 8 1 0.000101258 -0.000048288 -0.000032627 9 1 0.000028588 -0.000055835 -0.000050264 10 1 0.000046836 -0.000032816 -0.000023588 11 6 -0.000363346 0.000058098 0.000117245 12 1 -0.000032474 0.000005052 0.000011705 13 1 -0.000027476 0.000007154 0.000016532 14 1 -0.000024936 0.000003739 0.000002922 15 6 0.000173450 0.000040912 0.000073371 16 1 0.000029750 -0.000001767 0.000004903 17 6 0.000158033 0.000182674 0.000138984 18 1 0.000015570 0.000001034 0.000012435 19 1 0.000001724 -0.000028342 -0.000013492 20 1 0.000014817 0.000053574 0.000009622 21 8 0.000267744 -0.000320821 -0.000317170 22 8 -0.000927448 0.000075662 0.000074901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927448 RMS 0.000229717 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.006854283 at pt 71 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 17.50235 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487568 -0.612615 -0.161065 2 6 0 0.513211 -1.129830 0.169272 3 6 0 1.941479 -0.744819 0.155470 4 8 0 2.055842 0.377757 -0.646623 5 6 0 -1.990891 0.395887 0.814715 6 8 0 -1.565104 1.632013 0.371028 7 6 0 3.337125 1.059314 -0.661069 8 1 0 3.306204 1.824067 0.122067 9 1 0 4.161145 0.356436 -0.489474 10 1 0 3.381615 1.501494 -1.660899 11 6 0 -1.411127 1.888509 -1.043346 12 1 0 -1.294505 2.980848 -1.069577 13 1 0 -0.496764 1.394496 -1.392736 14 1 0 -2.293030 1.575272 -1.605443 15 6 0 -1.690376 -1.383085 -0.907335 16 1 0 -2.093221 -2.159876 -1.565651 17 6 0 -0.230659 -1.210812 -0.938320 18 1 0 0.205245 -1.104938 -1.939136 19 1 0 -3.576697 -0.715836 -0.161972 20 1 0 0.115550 -1.287434 1.182043 21 8 0 2.883312 -1.224478 0.733581 22 8 0 -1.948655 0.243205 2.012054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062892 0.000000 3 C 4.442311 1.479315 0.000000 4 O 4.675380 2.306126 1.384416 0.000000 5 C 1.488594 3.002489 4.147209 4.302544 0.000000 6 O 2.484435 3.462352 4.241688 3.964849 1.380637 7 C 6.080494 3.668284 2.422697 1.451349 5.568288 8 H 6.291692 4.065532 2.909083 2.060607 5.529799 9 H 6.726983 3.993790 2.560397 2.111268 6.288880 10 H 6.416095 4.301295 3.227865 2.012266 6.017878 11 C 2.862301 3.779404 4.428492 3.802583 2.452842 12 H 3.893812 4.658354 5.084577 4.263777 3.273764 13 H 3.083636 3.135624 3.594250 2.847146 2.846484 14 H 2.628863 4.282777 5.139522 4.611514 2.709132 15 C 1.336435 2.465566 3.837617 4.147611 2.494095 16 H 2.126590 3.296124 4.609061 4.949638 3.494072 17 C 2.460814 1.336660 2.476228 2.799415 2.958552 18 H 3.264225 2.130926 2.744369 2.700681 3.828732 19 H 1.094009 4.124131 5.527374 5.758153 2.169015 20 H 3.005918 1.099399 2.163862 3.143503 2.721322 21 O 5.479154 2.438192 1.204714 2.270865 5.137122 22 O 2.396936 3.367767 4.422243 4.808603 1.207773 6 7 8 9 10 6 O 0.000000 7 C 5.042327 0.000000 8 H 4.881446 1.095037 0.000000 9 H 5.929375 1.096582 1.805227 0.000000 10 H 5.349374 1.094149 1.813480 1.814129 0.000000 11 C 1.445668 4.835246 4.859584 5.805535 4.847838 12 H 1.991965 5.031021 4.891287 6.081791 4.940066 13 H 2.075724 3.917447 4.116033 4.856909 3.889111 14 H 2.107020 5.732076 5.864947 6.662381 5.675395 15 C 3.277304 5.594794 6.025886 6.118891 5.883345 16 H 4.290461 6.377312 6.919102 6.826937 6.586997 17 C 3.402469 4.237856 4.779572 4.684620 4.574631 18 H 3.995234 4.015733 4.737464 4.459403 4.118280 19 H 3.137354 7.155500 7.342078 7.818646 7.455296 20 H 3.464897 4.391222 4.580967 4.675801 5.150497 21 O 5.298999 2.714166 3.137899 2.372342 3.662344 22 O 2.183773 5.979222 5.803854 6.603038 6.594366 11 12 13 14 15 11 C 0.000000 12 H 1.098860 0.000000 13 H 1.096441 1.804809 0.000000 14 H 1.091706 1.805504 1.817826 0.000000 15 C 3.286305 4.384854 3.061907 3.098777 0.000000 16 H 4.138535 5.226000 3.900273 3.740700 1.095019 17 C 3.318181 4.326547 2.657994 3.529970 1.470174 18 H 3.517929 4.438358 2.653024 3.679165 2.176087 19 H 3.499875 4.438199 3.931191 2.996762 2.135180 20 H 4.167699 5.027551 3.767912 4.665449 2.763334 21 O 5.593779 6.195991 4.775475 6.332783 4.861726 22 O 3.511614 4.173614 3.876345 3.870307 3.351770 16 17 18 19 20 16 H 0.000000 17 C 2.182522 0.000000 18 H 2.556430 1.096747 0.000000 19 H 2.501253 3.470402 4.196760 0.000000 20 H 3.631755 2.149807 3.127796 3.970615 0.000000 21 O 5.561233 3.534438 3.785465 6.541594 2.804566 22 O 4.312269 3.710847 4.697731 2.880394 2.700503 21 22 21 O 0.000000 22 O 5.209270 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): 1.4123606 0.5760776 0.5277261 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 419.2452416477 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000291 -0.000162 -0.000093 Rot= 1.000000 0.000038 -0.000032 0.000031 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) = -0.212492554601 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.23D-07 Max=6.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.05D-07 Max=7.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.78D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 -0.000040998 -0.000108855 -0.000018765 2 6 0.000154043 0.000359110 0.000114729 3 6 0.000245905 0.000059927 -0.000024984 4 8 0.000582815 0.000089845 0.000015013 5 6 -0.000409234 -0.000007255 0.000051503 6 8 -0.000667103 0.000060035 0.000126093 7 6 0.000669157 -0.000409390 -0.000297148 8 1 0.000098087 -0.000048636 -0.000031210 9 1 0.000027101 -0.000054180 -0.000049034 10 1 0.000045764 -0.000031290 -0.000022100 11 6 -0.000364603 0.000058382 0.000112607 12 1 -0.000032763 0.000005090 0.000011270 13 1 -0.000027742 0.000007294 0.000015373 14 1 -0.000025488 0.000003664 0.000003185 15 6 0.000168191 0.000043119 0.000069932 16 1 0.000028825 -0.000001308 0.000004672 17 6 0.000152843 0.000182417 0.000130087 18 1 0.000014946 0.000001993 0.000011640 19 1 0.000002082 -0.000027664 -0.000012476 20 1 0.000014465 0.000051311 0.000008796 21 8 0.000250159 -0.000303334 -0.000291422 22 8 -0.000886451 0.000069725 0.000072240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886451 RMS 0.000222056 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.007067387 at pt 71 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 17.67738 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488229 -0.614255 -0.161332 2 6 0 0.515507 -1.124394 0.170967 3 6 0 1.945052 -0.743853 0.155003 4 8 0 2.062315 0.378678 -0.646553 5 6 0 -1.997042 0.395832 0.815426 6 8 0 -1.572699 1.632717 0.372464 7 6 0 3.347342 1.053119 -0.665661 8 1 0 3.324093 1.817266 0.118311 9 1 0 4.168119 0.345459 -0.498249 10 1 0 3.390003 1.496025 -1.665260 11 6 0 -1.416744 1.889412 -1.041655 12 1 0 -1.300519 2.981810 -1.067541 13 1 0 -0.501827 1.395843 -1.390076 14 1 0 -2.297832 1.575922 -1.604908 15 6 0 -1.687757 -1.382470 -0.906342 16 1 0 -2.088129 -2.160353 -1.565051 17 6 0 -0.228343 -1.208005 -0.936413 18 1 0 0.207970 -1.104468 -1.937355 19 1 0 -3.577087 -0.720923 -0.164184 20 1 0 0.117869 -1.278355 1.184235 21 8 0 2.886269 -1.227965 0.730464 22 8 0 -1.958647 0.243965 2.012995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.064815 0.000000 3 C 4.446441 1.479413 0.000000 4 O 4.682821 2.306551 1.384311 0.000000 5 C 1.488489 3.006545 4.156337 4.314633 0.000000 6 O 2.484355 3.464515 4.250875 3.977981 1.380640 7 C 6.090022 3.668896 2.422605 1.451389 5.584629 8 H 6.306630 4.067467 2.909026 2.060736 5.551659 9 H 6.733612 3.993732 2.560345 2.111281 6.303768 10 H 6.424072 4.301285 3.227739 2.012209 6.031955 11 C 2.862062 3.779824 4.434833 3.813433 2.452810 12 H 3.894042 4.657549 5.090079 4.273427 3.273835 13 H 3.081574 3.134233 3.598997 2.856970 2.846038 14 H 2.630026 4.284893 5.145940 4.621982 2.709447 15 C 1.336394 2.466084 3.838174 4.151165 2.494494 16 H 2.126247 3.296345 4.607776 4.951414 3.494146 17 C 2.461782 1.336636 2.475939 2.801553 2.961339 18 H 3.265586 2.130727 2.743257 2.702682 3.832855 19 H 1.094074 4.126069 5.531403 5.765818 2.168715 20 H 3.007212 1.099333 2.164165 3.142995 2.722456 21 O 5.482442 2.438089 1.204745 2.270766 5.146908 22 O 2.396810 3.374450 4.434724 4.822808 1.207770 6 7 8 9 10 6 O 0.000000 7 C 5.061664 0.000000 8 H 4.906855 1.095022 0.000000 9 H 5.947451 1.096579 1.805199 0.000000 10 H 5.366509 1.094159 1.813468 1.814162 0.000000 11 C 1.445665 4.851523 4.881215 5.819775 4.862968 12 H 1.991921 5.048164 4.914208 6.097577 4.956392 13 H 2.075916 3.931709 4.134065 4.868990 3.902833 14 H 2.106904 5.746607 5.885046 6.674373 5.688717 15 C 3.277184 5.598414 6.033810 6.119114 5.886029 16 H 4.290339 6.378060 6.924399 6.823328 6.587038 17 C 3.404431 4.239282 4.783776 4.683388 4.575525 18 H 3.999778 4.015974 4.740518 4.456018 4.118487 19 H 3.137704 7.165642 7.358566 7.825407 7.463809 20 H 3.462850 4.391740 4.582460 4.676757 5.150114 21 O 5.309808 2.713871 3.136854 2.372454 3.662426 22 O 2.183788 5.998620 5.828588 6.622228 6.610996 11 12 13 14 15 11 C 0.000000 12 H 1.098869 0.000000 13 H 1.096395 1.804780 0.000000 14 H 1.091717 1.805524 1.817750 0.000000 15 C 3.285874 4.384390 3.059321 3.100366 0.000000 16 H 4.138272 5.225867 3.897884 3.742368 1.095125 17 C 3.319241 4.326812 2.657184 3.532693 1.470112 18 H 3.522114 4.441822 2.656102 3.684298 2.175787 19 H 3.500126 4.439488 3.929470 2.997945 2.134950 20 H 4.164657 5.023079 3.763301 4.664957 2.764351 21 O 5.601282 6.203565 4.781240 6.339609 4.860526 22 O 3.511700 4.173563 3.876860 3.870191 3.352790 16 17 18 19 20 16 H 0.000000 17 C 2.181961 0.000000 18 H 2.554520 1.096801 0.000000 19 H 2.500277 3.470975 4.197367 0.000000 20 H 3.633582 2.149875 3.127727 3.972614 0.000000 21 O 5.557281 3.532660 3.782300 6.544651 2.805796 22 O 4.312763 3.714993 4.702952 2.879318 2.704851 21 22 21 O 0.000000 22 O 5.223473 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): 1.4144097 0.5738096 0.5258737 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 419.0584128529 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000285 -0.000162 -0.000093 Rot= 1.000000 0.000036 -0.000032 0.000031 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) = -0.212580356378 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.37D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.21D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.04D-07 Max=7.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.77D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 -0.000037581 -0.000105627 -0.000015619 2 6 0.000150253 0.000347269 0.000106159 3 6 0.000237335 0.000058840 -0.000024054 4 8 0.000572866 0.000079087 0.000005333 5 6 -0.000393110 -0.000008289 0.000050545 6 8 -0.000649626 0.000058431 0.000121605 7 6 0.000650120 -0.000402280 -0.000285219 8 1 0.000094933 -0.000048940 -0.000029861 9 1 0.000025616 -0.000052512 -0.000047835 10 1 0.000044680 -0.000029816 -0.000020649 11 6 -0.000365826 0.000058955 0.000108057 12 1 -0.000032980 0.000005146 0.000010861 13 1 -0.000028032 0.000007403 0.000014207 14 1 -0.000026067 0.000003674 0.000003454 15 6 0.000163073 0.000045229 0.000066420 16 1 0.000027918 -0.000000858 0.000004426 17 6 0.000147835 0.000181832 0.000121586 18 1 0.000014357 0.000002892 0.000010880 19 1 0.000002426 -0.000026946 -0.000011543 20 1 0.000014103 0.000049081 0.000008028 21 8 0.000233543 -0.000286248 -0.000266316 22 8 -0.000845836 0.000063677 0.000069533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845836 RMS 0.000214537 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 = 0.000000001 at pt 11 Maximum DWI gradient std dev = 0.007299911 at pt 71 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 17.85242 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488858 -0.615899 -0.161562 2 6 0 0.517820 -1.118962 0.172588 3 6 0 1.948618 -0.742878 0.154544 4 8 0 2.068888 0.379506 -0.646592 5 6 0 -2.003145 0.395758 0.816152 6 8 0 -1.580343 1.633427 0.373895 7 6 0 3.357596 1.046830 -0.670222 8 1 0 3.342010 1.810189 0.114687 9 1 0 4.175079 0.334377 -0.507093 10 1 0 3.398449 1.490646 -1.669504 11 6 0 -1.422570 1.890356 -1.039977 12 1 0 -1.306770 2.982817 -1.065510 13 1 0 -0.507129 1.397258 -1.387543 14 1 0 -2.302897 1.576606 -1.604295 15 6 0 -1.685129 -1.381801 -0.905372 16 1 0 -2.083033 -2.160761 -1.564479 17 6 0 -0.226026 -1.205115 -0.934572 18 1 0 0.210673 -1.103819 -1.935633 19 1 0 -3.577428 -0.726046 -0.166303 20 1 0 0.120207 -1.269380 1.186328 21 8 0 2.889125 -1.231365 0.727532 22 8 0 -1.968494 0.244679 2.013930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066731 0.000000 3 C 4.450532 1.479510 0.000000 4 O 4.690323 2.307006 1.384207 0.000000 5 C 1.488385 3.010617 4.165411 4.326816 0.000000 6 O 2.484266 3.466765 4.260106 3.991315 1.380644 7 C 6.099543 3.669512 2.422501 1.451430 5.600959 8 H 6.321490 4.069316 2.908828 2.060883 5.573450 9 H 6.740213 3.993708 2.560345 2.111288 6.318638 10 H 6.432091 4.301323 3.227660 2.012141 6.046030 11 C 2.861799 3.780399 4.441363 3.824617 2.452775 12 H 3.894253 4.656889 5.095772 4.283432 3.273906 13 H 3.079460 3.133032 3.604013 2.867175 2.845582 14 H 2.631185 4.287172 5.152563 4.632791 2.709763 15 C 1.336353 2.466590 3.838719 4.154734 2.494893 16 H 2.125904 3.296540 4.606479 4.953173 3.494220 17 C 2.462748 1.336612 2.475664 2.803673 2.964115 18 H 3.266935 2.130531 2.742184 2.704597 3.836931 19 H 1.094139 4.127988 5.535378 5.773544 2.168417 20 H 3.008499 1.099269 2.164456 3.142575 2.723663 21 O 5.485616 2.437968 1.204777 2.270663 5.156519 22 O 2.396693 3.381097 4.447061 4.837046 1.207766 6 7 8 9 10 6 O 0.000000 7 C 5.081094 0.000000 8 H 4.932342 1.095007 0.000000 9 H 5.965614 1.096576 1.805169 0.000000 10 H 5.383700 1.094169 1.813458 1.814198 0.000000 11 C 1.445662 4.868084 4.903152 5.834270 4.878349 12 H 1.991879 5.065631 4.937518 6.113652 4.972974 13 H 2.076109 3.946321 4.152479 4.881391 3.916856 14 H 2.106786 5.761453 5.905459 6.686641 5.702367 15 C 3.277057 5.602020 6.041643 6.119308 5.888770 16 H 4.290204 6.378776 6.929584 6.819659 6.587142 17 C 3.406403 4.240694 4.787889 4.682146 4.576469 18 H 4.004270 4.016177 4.743472 4.452600 4.118736 19 H 3.138037 7.175764 7.374962 7.832113 7.472362 20 H 3.460955 4.392300 4.583904 4.677788 5.149795 21 O 5.320549 2.713549 3.135559 2.372661 3.662586 22 O 2.183804 6.017920 5.853153 6.641317 6.627533 11 12 13 14 15 11 C 0.000000 12 H 1.098878 0.000000 13 H 1.096348 1.804752 0.000000 14 H 1.091728 1.805544 1.817672 0.000000 15 C 3.285432 4.383913 3.056688 3.101983 0.000000 16 H 4.137977 5.225701 3.895417 3.744040 1.095230 17 C 3.320356 4.327115 2.656415 3.535519 1.470052 18 H 3.526296 4.445261 2.659141 3.689512 2.175495 19 H 3.500325 4.440735 3.927669 2.999076 2.134720 20 H 4.161794 5.018787 3.758899 4.664617 2.765337 21 O 5.608916 6.211269 4.787248 6.346591 4.859301 22 O 3.511785 4.173515 3.877376 3.870066 3.353813 16 17 18 19 20 16 H 0.000000 17 C 2.181403 0.000000 18 H 2.552640 1.096855 0.000000 19 H 2.499303 3.471547 4.197970 0.000000 20 H 3.635350 2.149936 3.127657 3.974585 0.000000 21 O 5.553328 3.530927 3.779262 6.547564 2.806929 22 O 4.313267 3.719108 4.708107 2.878262 2.709239 21 22 21 O 0.000000 22 O 5.237365 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): 1.4164667 0.5715461 0.5240310 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 418.8714050575 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000279 -0.000163 -0.000092 Rot= 1.000000 0.000035 -0.000033 0.000031 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) = -0.212665286681 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.20D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.04D-07 Max=7.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.77D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 -0.000034217 -0.000102232 -0.000012931 2 6 0.000146464 0.000335404 0.000098136 3 6 0.000228918 0.000057645 -0.000022946 4 8 0.000562295 0.000068473 -0.000003799 5 6 -0.000377164 -0.000009211 0.000049416 6 8 -0.000632370 0.000057040 0.000117246 7 6 0.000631041 -0.000395122 -0.000273673 8 1 0.000091797 -0.000049202 -0.000028579 9 1 0.000024133 -0.000050832 -0.000046667 10 1 0.000043584 -0.000028395 -0.000019233 11 6 -0.000366993 0.000059783 0.000103595 12 1 -0.000033130 0.000005216 0.000010477 13 1 -0.000028342 0.000007487 0.000013038 14 1 -0.000026664 0.000003762 0.000003725 15 6 0.000158092 0.000047245 0.000062842 16 1 0.000027031 -0.000000416 0.000004164 17 6 0.000142997 0.000180947 0.000113469 18 1 0.000013800 0.000003736 0.000010154 19 1 0.000002757 -0.000026194 -0.000010687 20 1 0.000013733 0.000046884 0.000007319 21 8 0.000217852 -0.000269561 -0.000241857 22 8 -0.000805616 0.000057543 0.000066794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805616 RMS 0.000207161 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.007553382 at pt 71 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.02745 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489453 -0.617541 -0.161758 2 6 0 0.520148 -1.113541 0.174136 3 6 0 1.952178 -0.741896 0.154096 4 8 0 2.075555 0.380235 -0.646741 5 6 0 -2.009196 0.395665 0.816889 6 8 0 -1.588037 1.634147 0.375320 7 6 0 3.367883 1.040444 -0.674753 8 1 0 3.359950 1.802829 0.111195 9 1 0 4.182019 0.323190 -0.516010 10 1 0 3.406947 1.485358 -1.673629 11 6 0 -1.428614 1.891347 -1.038314 12 1 0 -1.313260 2.983873 -1.063481 13 1 0 -0.512688 1.398740 -1.385147 14 1 0 -2.308244 1.577340 -1.603599 15 6 0 -1.682493 -1.381077 -0.904428 16 1 0 -2.077934 -2.161095 -1.563939 17 6 0 -0.223705 -1.202142 -0.932797 18 1 0 0.213360 -1.102991 -1.933971 19 1 0 -3.577718 -0.731196 -0.168336 20 1 0 0.122563 -1.260518 1.188325 21 8 0 2.891883 -1.234674 0.724791 22 8 0 -1.978186 0.245343 2.014858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.068638 0.000000 3 C 4.454583 1.479605 0.000000 4 O 4.697879 2.307487 1.384103 0.000000 5 C 1.488283 3.014700 4.174425 4.339084 0.000000 6 O 2.484170 3.469108 4.269384 4.004849 1.380650 7 C 6.109048 3.670130 2.422385 1.451472 5.617270 8 H 6.336262 4.071075 2.908486 2.061047 5.595163 9 H 6.746778 3.993720 2.560399 2.111287 6.333484 10 H 6.440146 4.301409 3.227630 2.012063 6.060092 11 C 2.861512 3.781145 4.448096 3.836143 2.452737 12 H 3.894447 4.656382 5.101660 4.293795 3.273979 13 H 3.077283 3.132040 3.609315 2.877777 2.845111 14 H 2.632346 4.289636 5.159412 4.643956 2.710082 15 C 1.336312 2.467084 3.839252 4.158311 2.495292 16 H 2.125563 3.296711 4.605168 4.954905 3.494294 17 C 2.463711 1.336589 2.475405 2.805769 2.966879 18 H 3.268272 2.130339 2.741149 2.706416 3.840958 19 H 1.094203 4.129889 5.539298 5.781319 2.168121 20 H 3.009779 1.099206 2.164737 3.142247 2.724941 21 O 5.488679 2.437831 1.204810 2.270555 5.165952 22 O 2.396585 3.387698 4.459241 4.851301 1.207761 6 7 8 9 10 6 O 0.000000 7 C 5.100616 0.000000 8 H 4.957902 1.094993 0.000000 9 H 5.983863 1.096571 1.805136 0.000000 10 H 5.400944 1.094179 1.813448 1.814236 0.000000 11 C 1.445659 4.884936 4.925399 5.849027 4.893986 12 H 1.991837 5.083418 4.961212 6.130013 4.989808 13 H 2.076303 3.961296 4.171289 4.894127 3.931191 14 H 2.106667 5.776628 5.926195 6.699198 5.716359 15 C 3.276927 5.605605 6.049378 6.119468 5.891563 16 H 4.290057 6.379453 6.934649 6.815925 6.587304 17 C 3.408387 4.242085 4.791905 4.680892 4.577458 18 H 4.008713 4.016336 4.746317 4.449141 4.119020 19 H 3.138350 7.185857 7.391256 7.838758 7.480947 20 H 3.459221 4.392902 4.585301 4.678896 5.149543 21 O 5.331223 2.713201 3.134009 2.372969 3.662825 22 O 2.183821 6.037106 5.877533 6.660291 6.643962 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 H 1.096300 1.804725 0.000000 14 H 1.091740 1.805562 1.817591 0.000000 15 C 3.284986 4.383425 3.054000 3.103648 0.000000 16 H 4.137654 5.225503 3.892864 3.745732 1.095334 17 C 3.321537 4.327462 2.655695 3.538473 1.469995 18 H 3.530487 4.448683 2.662144 3.694834 2.175212 19 H 3.500463 4.441936 3.925770 3.000148 2.134492 20 H 4.159125 5.014686 3.754724 4.664450 2.766293 21 O 5.616692 6.219106 4.793517 6.353749 4.858055 22 O 3.511868 4.173469 3.877891 3.869933 3.354833 16 17 18 19 20 16 H 0.000000 17 C 2.180848 0.000000 18 H 2.550791 1.096907 0.000000 19 H 2.498334 3.472117 4.198568 0.000000 20 H 3.637057 2.149993 3.127585 3.976530 0.000000 21 O 5.549380 3.529241 3.776352 6.550336 2.807964 22 O 4.313778 3.723182 4.713186 2.877232 2.713654 21 22 21 O 0.000000 22 O 5.250932 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): 1.4185294 0.5692878 0.5221986 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 418.6842481216 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000272 -0.000164 -0.000092 Rot= 1.000000 0.000033 -0.000033 0.000030 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) = -0.212747401658 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.29D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.18D-07 Max=6.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.04D-07 Max=7.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.77D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 -0.000030914 -0.000098688 -0.000010678 2 6 0.000142676 0.000323528 0.000090636 3 6 0.000220657 0.000056354 -0.000021665 4 8 0.000551136 0.000058017 -0.000012386 5 6 -0.000361400 -0.000010022 0.000048131 6 8 -0.000615346 0.000055848 0.000113006 7 6 0.000611951 -0.000387914 -0.000262504 8 1 0.000088682 -0.000049424 -0.000027367 9 1 0.000022654 -0.000049142 -0.000045528 10 1 0.000042479 -0.000027030 -0.000017852 11 6 -0.000368083 0.000060833 0.000099219 12 1 -0.000033218 0.000005301 0.000010115 13 1 -0.000028666 0.000007549 0.000011870 14 1 -0.000027273 0.000003918 0.000003997 15 6 0.000153240 0.000049168 0.000059207 16 1 0.000026164 0.000000016 0.000003887 17 6 0.000138325 0.000179784 0.000105721 18 1 0.000013275 0.000004527 0.000009460 19 1 0.000003073 -0.000025410 -0.000009907 20 1 0.000013354 0.000044719 0.000006664 21 8 0.000203043 -0.000253271 -0.000218058 22 8 -0.000765808 0.000051339 0.000064029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765808 RMS 0.000199931 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.007830366 at pt 71 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.20248 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490014 -0.619179 -0.161925 2 6 0 0.522492 -1.108134 0.175615 3 6 0 1.955729 -0.740909 0.153664 4 8 0 2.082312 0.380860 -0.647002 5 6 0 -2.015191 0.395554 0.817637 6 8 0 -1.595782 1.634878 0.376741 7 6 0 3.378197 1.033959 -0.679256 8 1 0 3.377907 1.795185 0.107836 9 1 0 4.188935 0.311901 -0.525005 10 1 0 3.415493 1.480162 -1.677636 11 6 0 -1.434886 1.892391 -1.036666 12 1 0 -1.319989 2.984984 -1.061452 13 1 0 -0.518520 1.400289 -1.382898 14 1 0 -2.313888 1.578139 -1.602815 15 6 0 -1.679846 -1.380295 -0.903514 16 1 0 -2.072830 -2.161353 -1.563437 17 6 0 -0.221380 -1.199087 -0.931088 18 1 0 0.216033 -1.101980 -1.932366 19 1 0 -3.577956 -0.736366 -0.170289 20 1 0 0.124935 -1.251775 1.190227 21 8 0 2.894544 -1.237888 0.722250 22 8 0 -1.987709 0.245951 2.015776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.070538 0.000000 3 C 4.458592 1.479697 0.000000 4 O 4.705480 2.307995 1.384000 0.000000 5 C 1.488181 3.018793 4.183374 4.351427 0.000000 6 O 2.484066 3.471549 4.278710 4.018580 1.380658 7 C 6.118529 3.670752 2.422257 1.451516 5.633550 8 H 6.350938 4.072744 2.907999 2.061228 5.616786 9 H 6.753302 3.993766 2.560509 2.111279 6.348296 10 H 6.448227 4.301543 3.227650 2.011975 6.074133 11 C 2.861198 3.782077 4.455045 3.848018 2.452695 12 H 3.894625 4.656038 5.107750 4.304519 3.274054 13 H 3.075031 3.131271 3.614922 2.888790 2.844621 14 H 2.633513 4.292310 5.166510 4.655494 2.710408 15 C 1.336272 2.467567 3.839772 4.161886 2.495688 16 H 2.125224 3.296857 4.603844 4.956602 3.494368 17 C 2.464671 1.336566 2.475160 2.807834 2.969626 18 H 3.269594 2.130150 2.740152 2.708131 3.844930 19 H 1.094267 4.131772 5.543161 5.789135 2.167827 20 H 3.011055 1.099146 2.165007 3.142011 2.726290 21 O 5.491632 2.437678 1.204845 2.270444 5.175204 22 O 2.396485 3.394237 4.471248 4.865558 1.207756 6 7 8 9 10 6 O 0.000000 7 C 5.120225 0.000000 8 H 4.983532 1.094978 0.000000 9 H 6.002196 1.096566 1.805100 0.000000 10 H 5.418236 1.094189 1.813439 1.814278 0.000000 11 C 1.445656 4.902083 4.947959 5.864052 4.909883 12 H 1.991795 5.101522 4.985286 6.146656 5.006891 13 H 2.076501 3.976646 4.190509 4.907209 3.945847 14 H 2.106546 5.792143 5.947265 6.712059 5.730707 15 C 3.276795 5.609164 6.057009 6.119590 5.894401 16 H 4.289899 6.380086 6.939587 6.812123 6.587516 17 C 3.410389 4.243450 4.795820 4.679622 4.578489 18 H 4.013109 4.016442 4.749045 4.445635 4.119332 19 H 3.138639 7.195913 7.407437 7.845335 7.489554 20 H 3.457657 4.393548 4.586650 4.680085 5.149358 21 O 5.341833 2.712827 3.132200 2.373381 3.663146 22 O 2.183841 6.056162 5.901711 6.679135 6.660267 11 12 13 14 15 11 C 0.000000 12 H 1.098897 0.000000 13 H 1.096251 1.804698 0.000000 14 H 1.091752 1.805580 1.817509 0.000000 15 C 3.284541 4.382933 3.051252 3.105376 0.000000 16 H 4.137306 5.225279 3.890214 3.747460 1.095439 17 C 3.322797 4.327862 2.655030 3.541581 1.469939 18 H 3.534695 4.452093 2.665115 3.700290 2.174938 19 H 3.500532 4.443089 3.923757 3.001155 2.134264 20 H 4.156666 5.010787 3.750793 4.664478 2.767220 21 O 5.624624 6.227080 4.800066 6.361108 4.856792 22 O 3.511948 4.173426 3.878401 3.869795 3.355847 16 17 18 19 20 16 H 0.000000 17 C 2.180296 0.000000 18 H 2.548975 1.096959 0.000000 19 H 2.497369 3.472683 4.199160 0.000000 20 H 3.638705 2.150043 3.127511 3.978449 0.000000 21 O 5.545444 3.527607 3.773576 6.552969 2.808901 22 O 4.314292 3.727205 4.718180 2.876232 2.718083 21 22 21 O 0.000000 22 O 5.264160 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): 1.4205957 0.5670357 0.5203769 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 418.4969792736 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000265 -0.000164 -0.000092 Rot= 1.000000 0.000031 -0.000033 0.000030 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) = -0.212826758514 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.35D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.17D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.04D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.77D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-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 -0.000027674 -0.000095007 -0.000008835 2 6 0.000138886 0.000311653 0.000083639 3 6 0.000212540 0.000054980 -0.000020234 4 8 0.000539439 0.000047742 -0.000020426 5 6 -0.000345825 -0.000010726 0.000046682 6 8 -0.000598565 0.000054831 0.000108877 7 6 0.000592864 -0.000380670 -0.000251706 8 1 0.000085591 -0.000049605 -0.000026226 9 1 0.000021182 -0.000047440 -0.000044416 10 1 0.000041366 -0.000025721 -0.000016501 11 6 -0.000369072 0.000062074 0.000094933 12 1 -0.000033249 0.000005397 0.000009775 13 1 -0.000029001 0.000007590 0.000010710 14 1 -0.000027886 0.000004132 0.000004270 15 6 0.000148513 0.000050998 0.000055516 16 1 0.000025315 0.000000438 0.000003597 17 6 0.000133807 0.000178368 0.000098331 18 1 0.000012779 0.000005270 0.000008797 19 1 0.000003375 -0.000024598 -0.000009193 20 1 0.000012966 0.000042586 0.000006062 21 8 0.000189082 -0.000237379 -0.000194916 22 8 -0.000726432 0.000045089 0.000061262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726432 RMS 0.000192851 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 43 Maximum DWI gradient std dev = 0.008132368 at pt 71 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.37752 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490538 -0.620809 -0.162068 2 6 0 0.524851 -1.102747 0.177027 3 6 0 1.959272 -0.739919 0.153250 4 8 0 2.089152 0.381375 -0.647375 5 6 0 -2.021125 0.395426 0.818392 6 8 0 -1.603579 1.635623 0.378157 7 6 0 3.388533 1.027374 -0.683731 8 1 0 3.395872 1.787250 0.104610 9 1 0 4.195821 0.300509 -0.534083 10 1 0 3.424083 1.475059 -1.681522 11 6 0 -1.441395 1.893495 -1.035035 12 1 0 -1.326955 2.986154 -1.059422 13 1 0 -0.524641 1.401904 -1.380807 14 1 0 -2.319847 1.579019 -1.601936 15 6 0 -1.677188 -1.379455 -0.902634 16 1 0 -2.067722 -2.161530 -1.562978 17 6 0 -0.219049 -1.195952 -0.929443 18 1 0 0.218695 -1.100785 -1.930819 19 1 0 -3.578140 -0.741548 -0.172170 20 1 0 0.127321 -1.243160 1.192038 21 8 0 2.897110 -1.241004 0.719914 22 8 0 -1.997050 0.246498 2.016682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.072429 0.000000 3 C 4.462557 1.479788 0.000000 4 O 4.713115 2.308527 1.383897 0.000000 5 C 1.488081 3.022890 4.192253 4.363835 0.000000 6 O 2.483954 3.474096 4.288087 4.032508 1.380667 7 C 6.127978 3.671376 2.422117 1.451560 5.649791 8 H 6.365507 4.074321 2.907365 2.061427 5.638308 9 H 6.759779 3.993848 2.560677 2.111262 6.363067 10 H 6.456326 4.301725 3.227722 2.011876 6.088142 11 C 2.860856 3.783211 4.462222 3.860252 2.452650 12 H 3.894785 4.655868 5.114048 4.315605 3.274130 13 H 3.072694 3.130745 3.620851 2.900227 2.844107 14 H 2.634692 4.295218 5.173879 4.667421 2.710742 15 C 1.336232 2.468038 3.840278 4.165453 2.496082 16 H 2.124886 3.296979 4.602509 4.958255 3.494441 17 C 2.465627 1.336544 2.474928 2.809861 2.972355 18 H 3.270902 2.129965 2.739192 2.709730 3.848845 19 H 1.094331 4.133635 5.546966 5.796980 2.167538 20 H 3.012326 1.099088 2.165266 3.141869 2.727709 21 O 5.494478 2.437510 1.204880 2.270329 5.184269 22 O 2.396394 3.400703 4.483066 4.879800 1.207749 6 7 8 9 10 6 O 0.000000 7 C 5.139918 0.000000 8 H 5.009225 1.094964 0.000000 9 H 6.020611 1.096559 1.805061 0.000000 10 H 5.435572 1.094199 1.813430 1.814322 0.000000 11 C 1.445653 4.919530 4.970838 5.879350 4.926044 12 H 1.991754 5.119941 5.009734 6.163581 5.024220 13 H 2.076701 3.992382 4.210152 4.920647 3.960833 14 H 2.106422 5.808014 5.968677 6.725239 5.745423 15 C 3.276665 5.612689 6.064528 6.119668 5.897278 16 H 4.289732 6.380666 6.944391 6.808247 6.587773 17 C 3.412413 4.244785 4.799626 4.678331 4.579556 18 H 4.017460 4.016486 4.751649 4.442074 4.119664 19 H 3.138900 7.205922 7.423495 7.851836 7.498174 20 H 3.456271 4.394240 4.587953 4.681357 5.149243 21 O 5.352382 2.712427 3.130126 2.373904 3.663550 22 O 2.183862 6.075073 5.925668 6.697833 6.676434 11 12 13 14 15 11 C 0.000000 12 H 1.098906 0.000000 13 H 1.096201 1.804673 0.000000 14 H 1.091765 1.805598 1.817425 0.000000 15 C 3.284102 4.382440 3.048438 3.107186 0.000000 16 H 4.136936 5.225031 3.887461 3.749239 1.095542 17 C 3.324149 4.328321 2.654426 3.544866 1.469885 18 H 3.538932 4.455496 2.668055 3.705903 2.174672 19 H 3.500524 4.444188 3.921613 3.002093 2.134039 20 H 4.154435 5.007104 3.747126 4.664721 2.768118 21 O 5.632722 6.235193 4.806910 6.368687 4.855516 22 O 3.512027 4.173387 3.878903 3.869653 3.356850 16 17 18 19 20 16 H 0.000000 17 C 2.179747 0.000000 18 H 2.547193 1.097010 0.000000 19 H 2.496409 3.473247 4.199745 0.000000 20 H 3.640292 2.150089 3.127436 3.980342 0.000000 21 O 5.541527 3.526026 3.770936 6.555467 2.809740 22 O 4.314807 3.731167 4.723078 2.875266 2.722512 21 22 21 O 0.000000 22 O 5.277033 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): 1.4226634 0.5647905 0.5185666 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 418.3096440842 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000257 -0.000164 -0.000093 Rot= 1.000000 0.000029 -0.000033 0.000030 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) = -0.212903415683 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.34D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.16D-07 Max=6.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.03D-07 Max=7.30D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.53D-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 -0.000024504 -0.000091212 -0.000007375 2 6 0.000135094 0.000299794 0.000077119 3 6 0.000204580 0.000053522 -0.000018657 4 8 0.000527243 0.000037669 -0.000027927 5 6 -0.000330451 -0.000011330 0.000045103 6 8 -0.000582031 0.000053977 0.000104853 7 6 0.000573809 -0.000373390 -0.000241274 8 1 0.000082524 -0.000049746 -0.000025157 9 1 0.000019718 -0.000045728 -0.000043329 10 1 0.000040247 -0.000024470 -0.000015181 11 6 -0.000369937 0.000063470 0.000090738 12 1 -0.000033227 0.000005502 0.000009454 13 1 -0.000029340 0.000007615 0.000009562 14 1 -0.000028495 0.000004394 0.000004541 15 6 0.000143904 0.000052734 0.000051783 16 1 0.000024485 0.000000852 0.000003294 17 6 0.000129436 0.000176719 0.000091284 18 1 0.000012310 0.000005968 0.000008165 19 1 0.000003659 -0.000023762 -0.000008549 20 1 0.000012570 0.000040483 0.000005511 21 8 0.000175916 -0.000221876 -0.000172446 22 8 -0.000687509 0.000038816 0.000058489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687509 RMS 0.000185924 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 = 0.000000003 at pt 39 Maximum DWI gradient std dev = 0.008462097 at pt 71 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.55255 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491023 -0.622427 -0.162192 2 6 0 0.527224 -1.097385 0.178375 3 6 0 1.962805 -0.738928 0.152859 4 8 0 2.096070 0.381777 -0.647861 5 6 0 -2.026992 0.395280 0.819153 6 8 0 -1.611429 1.636385 0.379567 7 6 0 3.398884 1.020689 -0.688179 8 1 0 3.413839 1.779022 0.101519 9 1 0 4.202672 0.289017 -0.543246 10 1 0 3.432711 1.470048 -1.685288 11 6 0 -1.448150 1.894664 -1.033421 12 1 0 -1.334161 2.987389 -1.057386 13 1 0 -0.531066 1.403586 -1.378885 14 1 0 -2.326139 1.579996 -1.600959 15 6 0 -1.674518 -1.378553 -0.901790 16 1 0 -2.062608 -2.161623 -1.562569 17 6 0 -0.216711 -1.192737 -0.927864 18 1 0 0.221350 -1.099403 -1.929329 19 1 0 -3.578270 -0.746732 -0.173987 20 1 0 0.129718 -1.234684 1.193760 21 8 0 2.899585 -1.244018 0.717793 22 8 0 -2.006195 0.246980 2.017576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.074310 0.000000 3 C 4.466476 1.479877 0.000000 4 O 4.720775 2.309083 1.383796 0.000000 5 C 1.487982 3.026990 4.201054 4.376295 0.000000 6 O 2.483832 3.476754 4.297518 4.046629 1.380678 7 C 6.137385 3.672001 2.421966 1.451606 5.665980 8 H 6.379960 4.075803 2.906580 2.061645 5.659716 9 H 6.766201 3.993966 2.560906 2.111237 6.377785 10 H 6.464434 4.301954 3.227846 2.011765 6.102108 11 C 2.860485 3.784562 4.469640 3.872852 2.452600 12 H 3.894929 4.655882 5.120558 4.327056 3.274209 13 H 3.070261 3.130478 3.627120 2.912102 2.843562 14 H 2.635889 4.298381 5.181538 4.679750 2.711086 15 C 1.336193 2.468497 3.840771 4.169002 2.496471 16 H 2.124551 3.297077 4.601163 4.959856 3.494513 17 C 2.466577 1.336523 2.474710 2.811841 2.975061 18 H 3.272193 2.129783 2.738268 2.711204 3.852697 19 H 1.094393 4.135480 5.550711 5.804844 2.167252 20 H 3.013593 1.099031 2.165515 3.141824 2.729196 21 O 5.497218 2.437329 1.204916 2.270211 5.193143 22 O 2.396313 3.407079 4.494680 4.894007 1.207742 6 7 8 9 10 6 O 0.000000 7 C 5.159691 0.000000 8 H 5.034975 1.094950 0.000000 9 H 6.039103 1.096551 1.805020 0.000000 10 H 5.452949 1.094209 1.813422 1.814369 0.000000 11 C 1.445650 4.937283 4.994036 5.894927 4.942473 12 H 1.991713 5.138671 5.034552 6.180783 5.041791 13 H 2.076905 4.008515 4.230227 4.934454 3.976158 14 H 2.106294 5.824250 5.990442 6.738751 5.760517 15 C 3.276540 5.616174 6.071926 6.119698 5.900186 16 H 4.289559 6.381188 6.949053 6.804292 6.588067 17 C 3.414462 4.246084 4.803319 4.677015 4.580655 18 H 4.021768 4.016461 4.754120 4.438452 4.120009 19 H 3.139129 7.215875 7.439416 7.858256 7.506797 20 H 3.455075 4.394980 4.589212 4.682714 5.149200 21 O 5.362870 2.712002 3.127782 2.374542 3.664039 22 O 2.183886 6.093818 5.949386 6.716369 6.692444 11 12 13 14 15 11 C 0.000000 12 H 1.098915 0.000000 13 H 1.096150 1.804648 0.000000 14 H 1.091779 1.805615 1.817340 0.000000 15 C 3.283675 4.381952 3.045554 3.109094 0.000000 16 H 4.136547 5.224764 3.884594 3.751084 1.095646 17 C 3.325603 4.328848 2.653890 3.548351 1.469833 18 H 3.543208 4.458897 2.670969 3.711699 2.174414 19 H 3.500430 4.445230 3.919323 3.002956 2.133815 20 H 4.152448 5.003649 3.743742 4.665203 2.768989 21 O 5.641000 6.243450 4.814066 6.376509 4.854232 22 O 3.512102 4.173351 3.879392 3.869508 3.357837 16 17 18 19 20 16 H 0.000000 17 C 2.179203 0.000000 18 H 2.545445 1.097060 0.000000 19 H 2.495457 3.473806 4.200323 0.000000 20 H 3.641821 2.150130 3.127360 3.982210 0.000000 21 O 5.537636 3.524502 3.768436 6.557832 2.810480 22 O 4.315320 3.735058 4.727871 2.874340 2.726926 21 22 21 O 0.000000 22 O 5.289536 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): 1.4247300 0.5625535 0.5167685 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 418.1222976479 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000248 -0.000164 -0.000093 Rot= 1.000000 0.000027 -0.000034 0.000030 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) = -0.212977432962 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.34D-05 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.14D-07 Max=6.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.03D-07 Max=7.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.52D-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 -0.000021407 -0.000087322 -0.000006273 2 6 0.000131301 0.000287960 0.000071054 3 6 0.000196768 0.000052000 -0.000016949 4 8 0.000514589 0.000027808 -0.000034895 5 6 -0.000315286 -0.000011839 0.000043398 6 8 -0.000565749 0.000053267 0.000100928 7 6 0.000554810 -0.000366080 -0.000231203 8 1 0.000079485 -0.000049847 -0.000024159 9 1 0.000018266 -0.000044009 -0.000042265 10 1 0.000039123 -0.000023278 -0.000013890 11 6 -0.000370648 0.000064988 0.000086636 12 1 -0.000033158 0.000005615 0.000009151 13 1 -0.000029683 0.000007628 0.000008433 14 1 -0.000029092 0.000004697 0.000004812 15 6 0.000139410 0.000054379 0.000048007 16 1 0.000023672 0.000001256 0.000002979 17 6 0.000125201 0.000174862 0.000084565 18 1 0.000011866 0.000006625 0.000007563 19 1 0.000003926 -0.000022904 -0.000007969 20 1 0.000012167 0.000038411 0.000005008 21 8 0.000163512 -0.000206762 -0.000150652 22 8 -0.000649071 0.000032544 0.000055723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649071 RMS 0.000179155 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 = 0.000000003 at pt 37 Maximum DWI gradient std dev = 0.008820809 at pt 71 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.72758 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491468 -0.624029 -0.162301 2 6 0 0.529609 -1.092054 0.179660 3 6 0 1.966326 -0.737938 0.152496 4 8 0 2.103059 0.382058 -0.648460 5 6 0 -2.032787 0.395116 0.819918 6 8 0 -1.619333 1.637167 0.380973 7 6 0 3.409244 1.013900 -0.692601 8 1 0 3.431798 1.770497 0.098562 9 1 0 4.209482 0.277426 -0.552500 10 1 0 3.441372 1.465131 -1.688932 11 6 0 -1.455161 1.895905 -1.031826 12 1 0 -1.341608 2.988693 -1.055344 13 1 0 -0.537812 1.405334 -1.377140 14 1 0 -2.332780 1.581083 -1.599879 15 6 0 -1.671836 -1.377589 -0.900989 16 1 0 -2.057490 -2.161626 -1.562216 17 6 0 -0.214365 -1.189443 -0.926349 18 1 0 0.224001 -1.097829 -1.927894 19 1 0 -3.578343 -0.751910 -0.175746 20 1 0 0.132123 -1.226358 1.195395 21 8 0 2.901969 -1.246924 0.715895 22 8 0 -2.015129 0.247391 2.018454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.076181 0.000000 3 C 4.470347 1.479963 0.000000 4 O 4.728450 2.309661 1.383697 0.000000 5 C 1.487884 3.031086 4.209771 4.388796 0.000000 6 O 2.483702 3.479530 4.307004 4.060940 1.380691 7 C 6.146742 3.672626 2.421805 1.451652 5.682105 8 H 6.394285 4.077190 2.905643 2.061881 5.680996 9 H 6.772563 3.994121 2.561197 2.111202 6.392442 10 H 6.472541 4.302231 3.228022 2.011644 6.116019 11 C 2.860083 3.786147 4.477312 3.885825 2.452544 12 H 3.895057 4.656092 5.127289 4.338875 3.274291 13 H 3.067722 3.130489 3.633746 2.924426 2.842984 14 H 2.637107 4.301824 5.189507 4.692497 2.711444 15 C 1.336155 2.468946 3.841251 4.172525 2.496857 16 H 2.124219 3.297150 4.599806 4.961395 3.494583 17 C 2.467521 1.336502 2.474505 2.813768 2.977740 18 H 3.273465 2.129604 2.737379 2.712541 3.856482 19 H 1.094455 4.137304 5.554394 5.812716 2.166970 20 H 3.014858 1.098977 2.165755 3.141877 2.730751 21 O 5.499853 2.437134 1.204953 2.270089 5.201821 22 O 2.396240 3.413352 4.506070 4.908161 1.207734 6 7 8 9 10 6 O 0.000000 7 C 5.179538 0.000000 8 H 5.060776 1.094937 0.000000 9 H 6.057669 1.096542 1.804975 0.000000 10 H 5.470360 1.094219 1.813415 1.814418 0.000000 11 C 1.445648 4.955345 5.017556 5.910788 4.959173 12 H 1.991673 5.157711 5.059734 6.198260 5.059602 13 H 2.077112 4.025055 4.250746 4.948637 3.991829 14 H 2.106163 5.840864 6.012564 6.752608 5.776002 15 C 3.276422 5.619611 6.079196 6.119675 5.903119 16 H 4.289382 6.381644 6.953564 6.800253 6.588391 17 C 3.416541 4.247341 4.806890 4.675670 4.581780 18 H 4.026034 4.016357 4.756446 4.434760 4.120357 19 H 3.139323 7.225759 7.455190 7.864585 7.515411 20 H 3.454079 4.395772 4.590429 4.684160 5.149231 21 O 5.373298 2.711553 3.125164 2.375302 3.664613 22 O 2.183913 6.112380 5.972843 6.734723 6.708279 11 12 13 14 15 11 C 0.000000 12 H 1.098924 0.000000 13 H 1.096098 1.804624 0.000000 14 H 1.091793 1.805632 1.817253 0.000000 15 C 3.283265 4.381472 3.042596 3.111115 0.000000 16 H 4.136142 5.224481 3.881608 3.753009 1.095748 17 C 3.327172 4.329451 2.653432 3.552061 1.469784 18 H 3.547530 4.462302 2.673858 3.717700 2.174166 19 H 3.500242 4.446211 3.916871 3.003737 2.133593 20 H 4.150724 5.000437 3.740662 4.665943 2.769832 21 O 5.649468 6.251855 4.821552 6.384593 4.852945 22 O 3.512174 4.173320 3.879866 3.869363 3.358804 16 17 18 19 20 16 H 0.000000 17 C 2.178664 0.000000 18 H 2.543734 1.097110 0.000000 19 H 2.494513 3.474361 4.200893 0.000000 20 H 3.643289 2.150166 3.127282 3.984054 0.000000 21 O 5.533778 3.523039 3.766080 6.560069 2.811119 22 O 4.315827 3.738865 4.732545 2.873457 2.731311 21 22 21 O 0.000000 22 O 5.301650 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): 1.4267931 0.5603257 0.5149835 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 417.9350058708 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000239 -0.000163 -0.000094 Rot= 1.000000 0.000025 -0.000034 0.000030 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) = -0.213048871620 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.13D-07 Max=6.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.03D-07 Max=7.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.50D-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 -0.000018392 -0.000083350 -0.000005508 2 6 0.000127508 0.000276171 0.000065418 3 6 0.000189102 0.000050422 -0.000015127 4 8 0.000501523 0.000018177 -0.000041335 5 6 -0.000300336 -0.000012256 0.000041583 6 8 -0.000549723 0.000052679 0.000097096 7 6 0.000535888 -0.000358741 -0.000221487 8 1 0.000076473 -0.000049907 -0.000023233 9 1 0.000016827 -0.000042284 -0.000041221 10 1 0.000037997 -0.000022147 -0.000012629 11 6 -0.000371182 0.000066596 0.000082632 12 1 -0.000033046 0.000005733 0.000008864 13 1 -0.000030023 0.000007633 0.000007327 14 1 -0.000029669 0.000005031 0.000005082 15 6 0.000135022 0.000055930 0.000044202 16 1 0.000022877 0.000001649 0.000002654 17 6 0.000121097 0.000172816 0.000078163 18 1 0.000011445 0.000007243 0.000006988 19 1 0.000004174 -0.000022028 -0.000007447 20 1 0.000011756 0.000036370 0.000004551 21 8 0.000151828 -0.000192034 -0.000129542 22 8 -0.000611149 0.000026296 0.000052968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611149 RMS 0.000172549 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 = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.009210602 at pt 71 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 18.90261 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491871 -0.625611 -0.162400 2 6 0 0.532007 -1.086760 0.180886 3 6 0 1.969835 -0.736951 0.152164 4 8 0 2.110112 0.382213 -0.649172 5 6 0 -2.038504 0.394936 0.820685 6 8 0 -1.627291 1.637971 0.382373 7 6 0 3.419606 1.007008 -0.696998 8 1 0 3.449740 1.761673 0.095737 9 1 0 4.216246 0.265740 -0.561847 10 1 0 3.450059 1.460306 -1.692454 11 6 0 -1.462437 1.897222 -1.030249 12 1 0 -1.349297 2.990073 -1.053293 13 1 0 -0.544893 1.407149 -1.375583 14 1 0 -2.339784 1.582293 -1.598689 15 6 0 -1.669141 -1.376560 -0.900233 16 1 0 -2.052366 -2.161537 -1.561926 17 6 0 -0.212011 -1.186070 -0.924899 18 1 0 0.226649 -1.096060 -1.926515 19 1 0 -3.578359 -0.757073 -0.177455 20 1 0 0.134535 -1.218192 1.196946 21 8 0 2.904264 -1.249719 0.714226 22 8 0 -2.023836 0.247727 2.019316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078042 0.000000 3 C 4.474167 1.480048 0.000000 4 O 4.736128 2.310259 1.383599 0.000000 5 C 1.487789 3.035175 4.218396 4.401325 0.000000 6 O 2.483562 3.482431 4.316546 4.075439 1.380706 7 C 6.156038 3.673251 2.421633 1.451699 5.698154 8 H 6.408471 4.078479 2.904552 2.062135 5.702135 9 H 6.778857 3.994311 2.561554 2.111158 6.407025 10 H 6.480637 4.302555 3.228253 2.011511 6.129862 11 C 2.859648 3.787982 4.485249 3.899177 2.452483 12 H 3.895169 4.656508 5.134245 4.351064 3.274376 13 H 3.065070 3.130798 3.640746 2.937213 2.842366 14 H 2.638351 4.305568 5.197807 4.705673 2.711818 15 C 1.336117 2.469383 3.841716 4.176011 2.497236 16 H 2.123890 3.297199 4.598440 4.962863 3.494651 17 C 2.468458 1.336483 2.474313 2.815634 2.980390 18 H 3.274718 2.129429 2.736523 2.713730 3.860193 19 H 1.094516 4.139107 5.558013 5.820584 2.166694 20 H 3.016120 1.098924 2.165984 3.142030 2.732371 21 O 5.502387 2.436927 1.204991 2.269964 5.210295 22 O 2.396176 3.419504 4.517218 4.922240 1.207726 6 7 8 9 10 6 O 0.000000 7 C 5.199454 0.000000 8 H 5.086621 1.094923 0.000000 9 H 6.076306 1.096531 1.804928 0.000000 10 H 5.487801 1.094230 1.813409 1.814471 0.000000 11 C 1.445645 4.973719 5.041399 5.926936 4.976146 12 H 1.991632 5.177057 5.085272 6.216010 5.077650 13 H 2.077324 4.042009 4.271717 4.963207 4.007852 14 H 2.106028 5.857864 6.035052 6.766822 5.791888 15 C 3.276314 5.622993 6.086329 6.119594 5.906067 16 H 4.289202 6.382026 6.957916 6.796125 6.588738 17 C 3.418654 4.248549 4.810333 4.674293 4.582925 18 H 4.030259 4.016165 4.758619 4.430993 4.120700 19 H 3.139476 7.235566 7.470803 7.870817 7.524005 20 H 3.453292 4.396616 4.591605 4.685698 5.149338 21 O 5.383668 2.711079 3.122267 2.376188 3.665275 22 O 2.183943 6.130736 5.996017 6.752877 6.723921 11 12 13 14 15 11 C 0.000000 12 H 1.098933 0.000000 13 H 1.096045 1.804601 0.000000 14 H 1.091807 1.805648 1.817165 0.000000 15 C 3.282877 4.381006 3.039561 3.113265 0.000000 16 H 4.135726 5.224184 3.878495 3.755027 1.095850 17 C 3.328868 4.330136 2.653058 3.556016 1.469736 18 H 3.551907 4.465715 2.676726 3.723926 2.173926 19 H 3.499953 4.447125 3.914242 3.004432 2.133374 20 H 4.149280 4.997482 3.737906 4.666963 2.770647 21 O 5.658137 6.260411 4.829383 6.392958 4.851660 22 O 3.512243 4.173295 3.880319 3.869218 3.359745 16 17 18 19 20 16 H 0.000000 17 C 2.178129 0.000000 18 H 2.542061 1.097159 0.000000 19 H 2.493578 3.474912 4.201453 0.000000 20 H 3.644696 2.150198 3.127204 3.985873 0.000000 21 O 5.529960 3.521641 3.763874 6.562179 2.811656 22 O 4.316325 3.742578 4.737090 2.872624 2.735649 21 22 21 O 0.000000 22 O 5.313358 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): 1.4288501 0.5581082 0.5132124 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 417.7478466369 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000230 -0.000162 -0.000095 Rot= 1.000000 0.000023 -0.000034 0.000030 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) = -0.213117794540 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=8.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.12D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.03D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.49D-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 -0.000015461 -0.000079316 -0.000005050 2 6 0.000123716 0.000264440 0.000060190 3 6 0.000181585 0.000048796 -0.000013204 4 8 0.000488086 0.000008790 -0.000047259 5 6 -0.000285616 -0.000012582 0.000039667 6 8 -0.000533955 0.000052195 0.000093356 7 6 0.000517070 -0.000351377 -0.000212120 8 1 0.000073492 -0.000049925 -0.000022379 9 1 0.000015405 -0.000040555 -0.000040194 10 1 0.000036871 -0.000021078 -0.000011396 11 6 -0.000371511 0.000068261 0.000078732 12 1 -0.000032894 0.000005853 0.000008593 13 1 -0.000030358 0.000007631 0.000006251 14 1 -0.000030216 0.000005389 0.000005350 15 6 0.000130737 0.000057390 0.000040372 16 1 0.000022098 0.000002032 0.000002319 17 6 0.000117114 0.000170599 0.000072061 18 1 0.000011047 0.000007824 0.000006441 19 1 0.000004402 -0.000021139 -0.000006980 20 1 0.000011340 0.000034360 0.000004137 21 8 0.000140827 -0.000177686 -0.000109122 22 8 -0.000573778 0.000020097 0.000050237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573778 RMS 0.000166109 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 = 0.000000004 at pt 41 Maximum DWI gradient std dev = 0.009632594 at pt 71 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.07764 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492231 -0.627168 -0.162495 2 6 0 0.534414 -1.081509 0.182055 3 6 0 1.973329 -0.735968 0.151868 4 8 0 2.117223 0.382238 -0.649998 5 6 0 -2.044135 0.394739 0.821451 6 8 0 -1.635304 1.638800 0.383768 7 6 0 3.429961 1.000012 -0.701370 8 1 0 3.467655 1.752547 0.093046 9 1 0 4.222956 0.253961 -0.571288 10 1 0 3.458767 1.455574 -1.695853 11 6 0 -1.469985 1.898623 -1.028693 12 1 0 -1.357229 2.991533 -1.051232 13 1 0 -0.552322 1.409033 -1.374224 14 1 0 -2.347168 1.583640 -1.597386 15 6 0 -1.666432 -1.375464 -0.899528 16 1 0 -2.047237 -2.161351 -1.561705 17 6 0 -0.209647 -1.182620 -0.923515 18 1 0 0.229299 -1.094091 -1.925190 19 1 0 -3.578316 -0.762212 -0.179121 20 1 0 0.136949 -1.210199 1.198414 21 8 0 2.906472 -1.252396 0.712797 22 8 0 -2.032299 0.247983 2.020159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079890 0.000000 3 C 4.477933 1.480130 0.000000 4 O 4.743799 2.310877 1.383503 0.000000 5 C 1.487694 3.039252 4.226920 4.413867 0.000000 6 O 2.483413 3.485462 4.326145 4.090119 1.380723 7 C 6.165263 3.673876 2.421450 1.451746 5.714112 8 H 6.422506 4.079669 2.903305 2.062408 5.723115 9 H 6.785074 3.994539 2.561979 2.111104 6.421524 10 H 6.488711 4.302925 3.228537 2.011368 6.143624 11 C 2.859179 3.790081 4.493462 3.912914 2.452416 12 H 3.895264 4.657143 5.141433 4.363626 3.274465 13 H 3.062295 3.131421 3.648136 2.950471 2.841705 14 H 2.639626 4.309634 5.206454 4.719290 2.712210 15 C 1.336079 2.469810 3.842167 4.179453 2.497608 16 H 2.123564 3.297224 4.597064 4.964250 3.494716 17 C 2.469387 1.336464 2.474132 2.817430 2.983005 18 H 3.275948 2.129257 2.735702 2.714760 3.863826 19 H 1.094575 4.140888 5.561565 5.828435 2.166424 20 H 3.017381 1.098874 2.166204 3.142287 2.734055 21 O 5.504820 2.436708 1.205030 2.269836 5.218561 22 O 2.396122 3.425520 4.528104 4.936223 1.207716 6 7 8 9 10 6 O 0.000000 7 C 5.219433 0.000000 8 H 5.112499 1.094910 0.000000 9 H 6.095007 1.096519 1.804877 0.000000 10 H 5.505265 1.094240 1.813403 1.814526 0.000000 11 C 1.445643 4.992406 5.065563 5.943375 4.993395 12 H 1.991592 5.196706 5.111161 6.234029 5.095932 13 H 2.077541 4.059385 4.293145 4.978169 4.024232 14 H 2.105888 5.875261 6.057908 6.781404 5.808182 15 C 3.276218 5.626312 6.093317 6.119449 5.909025 16 H 4.289021 6.382327 6.962100 6.791905 6.589098 17 C 3.420803 4.249703 4.813642 4.672878 4.584084 18 H 4.034442 4.015874 4.760628 4.427143 4.121026 19 H 3.139586 7.245284 7.486241 7.876944 7.532568 20 H 3.452727 4.397515 4.592745 4.687329 5.149523 21 O 5.393979 2.710582 3.119087 2.377207 3.666023 22 O 2.183976 6.148866 6.018885 6.770808 6.739349 11 12 13 14 15 11 C 0.000000 12 H 1.098942 0.000000 13 H 1.095991 1.804579 0.000000 14 H 1.091822 1.805665 1.817075 0.000000 15 C 3.282517 4.380557 3.036446 3.115558 0.000000 16 H 4.135300 5.223878 3.875250 3.757151 1.095951 17 C 3.330701 4.330913 2.652777 3.560237 1.469690 18 H 3.556348 4.469139 2.679576 3.730399 2.173695 19 H 3.499554 4.447967 3.911422 3.005033 2.133158 20 H 4.148134 4.994800 3.735497 4.668283 2.771436 21 O 5.667018 6.269122 4.837574 6.401623 4.850381 22 O 3.512308 4.173276 3.880748 3.869076 3.360656 16 17 18 19 20 16 H 0.000000 17 C 2.177600 0.000000 18 H 2.540429 1.097207 0.000000 19 H 2.492655 3.475457 4.202003 0.000000 20 H 3.646041 2.150226 3.127125 3.987667 0.000000 21 O 5.526192 3.520310 3.761821 6.564166 2.812092 22 O 4.316811 3.746185 4.741494 2.871845 2.739927 21 22 21 O 0.000000 22 O 5.324640 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): 1.4308985 0.5559025 0.5114562 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 417.5609107606 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000220 -0.000161 -0.000096 Rot= 1.000000 0.000021 -0.000035 0.000030 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) = -0.213184266239 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=8.07D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.10D-07 Max=6.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.03D-07 Max=7.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.48D-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 -0.000012623 -0.000075238 -0.000004879 2 6 0.000119923 0.000252785 0.000055343 3 6 0.000174215 0.000047134 -0.000011197 4 8 0.000474323 -0.000000339 -0.000052680 5 6 -0.000271132 -0.000012822 0.000037669 6 8 -0.000518445 0.000051792 0.000089704 7 6 0.000498376 -0.000343992 -0.000203094 8 1 0.000070543 -0.000049899 -0.000021595 9 1 0.000014005 -0.000038824 -0.000039182 10 1 0.000035748 -0.000020071 -0.000010192 11 6 -0.000371608 0.000069952 0.000074941 12 1 -0.000032707 0.000005972 0.000008334 13 1 -0.000030685 0.000007628 0.000005210 14 1 -0.000030726 0.000005761 0.000005618 15 6 0.000126547 0.000058755 0.000036527 16 1 0.000021337 0.000002405 0.000001977 17 6 0.000113248 0.000168229 0.000066251 18 1 0.000010668 0.000008370 0.000005921 19 1 0.000004611 -0.000020239 -0.000006565 20 1 0.000010917 0.000032382 0.000003764 21 8 0.000130469 -0.000163715 -0.000089403 22 8 -0.000537004 0.000013973 0.000047529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537004 RMS 0.000159843 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 = 0.000000001 at pt 46 Maximum DWI gradient std dev = 0.010091105 at pt 95 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.25267 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492546 -0.628697 -0.162590 2 6 0 0.536831 -1.076309 0.183169 3 6 0 1.976806 -0.734993 0.151613 4 8 0 2.124383 0.382126 -0.650938 5 6 0 -2.049675 0.394526 0.822213 6 8 0 -1.643370 1.639655 0.385157 7 6 0 3.440302 0.992911 -0.705718 8 1 0 3.485530 1.743120 0.090485 9 1 0 4.229606 0.242094 -0.580826 10 1 0 3.467487 1.450932 -1.699128 11 6 0 -1.477814 1.900111 -1.027157 12 1 0 -1.365407 2.993077 -1.049159 13 1 0 -0.560111 1.410987 -1.373070 14 1 0 -2.354944 1.585133 -1.595965 15 6 0 -1.663711 -1.374299 -0.898878 16 1 0 -2.042105 -2.161062 -1.561561 17 6 0 -0.207273 -1.179092 -0.922196 18 1 0 0.231952 -1.091918 -1.923920 19 1 0 -3.578214 -0.767317 -0.180750 20 1 0 0.139364 -1.202393 1.199801 21 8 0 2.908595 -1.254951 0.711616 22 8 0 -2.040501 0.248152 2.020981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.081725 0.000000 3 C 4.481643 1.480209 0.000000 4 O 4.751450 2.311512 1.383409 0.000000 5 C 1.487602 3.043312 4.235335 4.426408 0.000000 6 O 2.483253 3.488630 4.335801 4.104977 1.380741 7 C 6.174406 3.674498 2.421258 1.451793 5.729965 8 H 6.436377 4.080759 2.901901 2.062701 5.743921 9 H 6.791209 3.994804 2.562474 2.111039 6.435924 10 H 6.496753 4.303340 3.228876 2.011213 6.157291 11 C 2.858676 3.792461 4.501962 3.927040 2.452342 12 H 3.895342 4.658009 5.148859 4.376561 3.274557 13 H 3.059391 3.132379 3.655931 2.964210 2.840996 14 H 2.640935 4.314041 5.215464 4.733357 2.712622 15 C 1.336042 2.470224 3.842604 4.182841 2.497973 16 H 2.123242 3.297224 4.595681 4.965548 3.494778 17 C 2.470305 1.336446 2.473962 2.819149 2.985580 18 H 3.277154 2.129089 2.734913 2.715619 3.867374 19 H 1.094633 4.142645 5.565048 5.836258 2.166160 20 H 3.018639 1.098826 2.166415 3.142648 2.735802 21 O 5.507154 2.436479 1.205069 2.269705 5.226609 22 O 2.396078 3.431383 4.538707 4.950086 1.207705 6 7 8 9 10 6 O 0.000000 7 C 5.239467 0.000000 8 H 5.138400 1.094896 0.000000 9 H 6.113767 1.096506 1.804823 0.000000 10 H 5.522746 1.094250 1.813398 1.814583 0.000000 11 C 1.445641 5.011407 5.090045 5.960107 5.010919 12 H 1.991552 5.216652 5.137390 6.252313 5.114445 13 H 2.077764 4.077187 4.315034 4.993531 4.040973 14 H 2.105743 5.893059 6.081136 6.796363 5.824891 15 C 3.276138 5.629560 6.100149 6.119237 5.911981 16 H 4.288840 6.382539 6.966107 6.787588 6.589464 17 C 3.422993 4.250796 4.816808 4.671423 4.585249 18 H 4.038584 4.015476 4.762462 4.423203 4.121324 19 H 3.139647 7.254900 7.501490 7.882958 7.541088 20 H 3.452394 4.398473 4.593850 4.689057 5.149789 21 O 5.404230 2.710062 3.115620 2.378365 3.666858 22 O 2.184013 6.166746 6.041420 6.788495 6.754541 11 12 13 14 15 11 C 0.000000 12 H 1.098951 0.000000 13 H 1.095936 1.804558 0.000000 14 H 1.091838 1.805681 1.816984 0.000000 15 C 3.282191 4.380130 3.033250 3.118008 0.000000 16 H 4.134869 5.223564 3.871869 3.759392 1.096051 17 C 3.332684 4.331788 2.652600 3.564743 1.469647 18 H 3.560859 4.472577 2.682411 3.737136 2.173473 19 H 3.499037 4.448731 3.908398 3.005535 2.132946 20 H 4.147305 4.992407 3.733454 4.669923 2.772198 21 O 5.676119 6.277991 4.846138 6.410604 4.849114 22 O 3.512368 4.173263 3.881149 3.868939 3.361531 16 17 18 19 20 16 H 0.000000 17 C 2.177077 0.000000 18 H 2.538840 1.097254 0.000000 19 H 2.491745 3.475996 4.202543 0.000000 20 H 3.647324 2.150249 3.127045 3.989436 0.000000 21 O 5.522481 3.519052 3.759926 6.566033 2.812424 22 O 4.317281 3.749672 4.745742 2.871125 2.744126 21 22 21 O 0.000000 22 O 5.335476 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): 1.4329353 0.5537099 0.5097162 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 417.3743033896 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000210 -0.000160 -0.000097 Rot= 1.000000 0.000019 -0.000035 0.000030 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) = -0.213248352915 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=8.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.09D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.02D-07 Max=7.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.76D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.46D-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 -0.000009881 -0.000071130 -0.000004966 2 6 0.000116132 0.000241218 0.000050855 3 6 0.000166998 0.000045444 -0.000009118 4 8 0.000460276 -0.000009198 -0.000057610 5 6 -0.000256901 -0.000012978 0.000035599 6 8 -0.000503192 0.000051449 0.000086139 7 6 0.000479836 -0.000336588 -0.000194406 8 1 0.000067627 -0.000049826 -0.000020879 9 1 0.000012630 -0.000037094 -0.000038180 10 1 0.000034628 -0.000019128 -0.000009018 11 6 -0.000371445 0.000071637 0.000071268 12 1 -0.000032488 0.000006089 0.000008088 13 1 -0.000031001 0.000007626 0.000004209 14 1 -0.000031190 0.000006142 0.000005884 15 6 0.000122451 0.000060025 0.000032675 16 1 0.000020591 0.000002765 0.000001629 17 6 0.000109488 0.000165725 0.000060717 18 1 0.000010307 0.000008885 0.000005428 19 1 0.000004797 -0.000019333 -0.000006197 20 1 0.000010490 0.000030438 0.000003429 21 8 0.000120715 -0.000150115 -0.000070396 22 8 -0.000500868 0.000007948 0.000044849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503192 RMS 0.000153754 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 = 0.000000004 at pt 16 Maximum DWI gradient std dev = 0.010580251 at pt 95 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.42770 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492813 -0.630193 -0.162692 2 6 0 0.539255 -1.071166 0.184231 3 6 0 1.980263 -0.734026 0.151403 4 8 0 2.131584 0.381871 -0.651991 5 6 0 -2.055116 0.394298 0.822971 6 8 0 -1.651491 1.640539 0.386540 7 6 0 3.450620 0.985706 -0.710043 8 1 0 3.503354 1.733390 0.088054 9 1 0 4.236189 0.230143 -0.590460 10 1 0 3.476215 1.446380 -1.702278 11 6 0 -1.485929 1.901692 -1.025644 12 1 0 -1.373833 2.994710 -1.047073 13 1 0 -0.568272 1.413012 -1.372129 14 1 0 -2.363123 1.586784 -1.594422 15 6 0 -1.660975 -1.373063 -0.898288 16 1 0 -2.036970 -2.160667 -1.561501 17 6 0 -0.204888 -1.175487 -0.920944 18 1 0 0.234610 -1.089535 -1.922703 19 1 0 -3.578052 -0.772377 -0.182352 20 1 0 0.141774 -1.194788 1.201110 21 8 0 2.910632 -1.257378 0.710691 22 8 0 -2.048423 0.248231 2.021780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083545 0.000000 3 C 4.485293 1.480286 0.000000 4 O 4.759069 2.312163 1.383317 0.000000 5 C 1.487511 3.047349 4.243631 4.438933 0.000000 6 O 2.483083 3.491940 4.345513 4.120006 1.380762 7 C 6.183456 3.675119 2.421057 1.451841 5.745696 8 H 6.450071 4.081748 2.900337 2.063012 5.764534 9 H 6.797252 3.995106 2.563042 2.110964 6.450213 10 H 6.504750 4.303799 3.229268 2.011047 6.170849 11 C 2.858136 3.795136 4.510758 3.941557 2.452262 12 H 3.895404 4.659117 5.156528 4.389871 3.274653 13 H 3.056351 3.133690 3.664145 2.978435 2.840236 14 H 2.642282 4.318808 5.224851 4.747882 2.713057 15 C 1.336006 2.470628 3.843025 4.186164 2.498328 16 H 2.122925 3.297200 4.594291 4.966745 3.494836 17 C 2.471213 1.336429 2.473803 2.820781 2.988110 18 H 3.278334 2.128924 2.734156 2.716295 3.870831 19 H 1.094690 4.144378 5.568458 5.844039 2.165903 20 H 3.019896 1.098780 2.166617 3.143117 2.737610 21 O 5.509390 2.436240 1.205108 2.269572 5.234433 22 O 2.396044 3.437073 4.549006 4.963807 1.207694 6 7 8 9 10 6 O 0.000000 7 C 5.259547 0.000000 8 H 5.164314 1.094883 0.000000 9 H 6.132578 1.096491 1.804766 0.000000 10 H 5.540236 1.094261 1.813394 1.814643 0.000000 11 C 1.445640 5.030721 5.114840 5.977131 5.028719 12 H 1.991512 5.236892 5.163951 6.270859 5.133184 13 H 2.077991 4.095418 4.337386 5.009295 4.058077 14 H 2.105593 5.911264 6.104733 6.811706 5.842021 15 C 3.276076 5.632729 6.106817 6.118952 5.914928 16 H 4.288663 6.382655 6.969928 6.783171 6.589826 17 C 3.425227 4.251821 4.819824 4.669923 4.586414 18 H 4.042683 4.014958 4.764108 4.419169 4.121583 19 H 3.139656 7.264402 7.516534 7.888850 7.549552 20 H 3.452304 4.399491 4.594925 4.690883 5.150138 21 O 5.414422 2.709519 3.111862 2.379667 3.667779 22 O 2.184053 6.184352 6.063598 6.805915 6.769475 11 12 13 14 15 11 C 0.000000 12 H 1.098960 0.000000 13 H 1.095881 1.804539 0.000000 14 H 1.091854 1.805697 1.816893 0.000000 15 C 3.281902 4.379730 3.029973 3.120626 0.000000 16 H 4.134435 5.223246 3.868348 3.761761 1.096149 17 C 3.334826 4.332769 2.652536 3.569551 1.469605 18 H 3.565447 4.476034 2.685236 3.744151 2.173260 19 H 3.498395 4.449412 3.905159 3.005933 2.132738 20 H 4.146811 4.990319 3.731802 4.671900 2.772933 21 O 5.685449 6.287021 4.855090 6.419914 4.847865 22 O 3.512425 4.173258 3.881518 3.868808 3.362366 16 17 18 19 20 16 H 0.000000 17 C 2.176561 0.000000 18 H 2.537295 1.097301 0.000000 19 H 2.490850 3.476528 4.203071 0.000000 20 H 3.648543 2.150269 3.126964 3.991178 0.000000 21 O 5.518836 3.517869 3.758195 6.567783 2.812651 22 O 4.317733 3.753028 4.749822 2.870471 2.748230 21 22 21 O 0.000000 22 O 5.345843 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): 1.4349578 0.5515320 0.5079935 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 417.1881444782 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000198 -0.000159 -0.000098 Rot= 1.000000 0.000016 -0.000035 0.000030 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) = -0.213310122486 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.08D-07 Max=6.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.02D-07 Max=7.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.45D-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 -0.000007241 -0.000067014 -0.000005288 2 6 0.000112344 0.000229761 0.000046702 3 6 0.000159932 0.000043735 -0.000006985 4 8 0.000445993 -0.000017776 -0.000062062 5 6 -0.000242935 -0.000013054 0.000033478 6 8 -0.000488192 0.000051146 0.000082662 7 6 0.000461467 -0.000329168 -0.000186050 8 1 0.000064747 -0.000049704 -0.000020230 9 1 0.000011287 -0.000035369 -0.000037185 10 1 0.000033515 -0.000018248 -0.000007875 11 6 -0.000370996 0.000073289 0.000067720 12 1 -0.000032241 0.000006200 0.000007853 13 1 -0.000031304 0.000007630 0.000003254 14 1 -0.000031601 0.000006523 0.000006151 15 6 0.000118442 0.000061199 0.000028826 16 1 0.000019861 0.000003113 0.000001275 17 6 0.000105831 0.000163098 0.000055451 18 1 0.000009963 0.000009368 0.000004961 19 1 0.000004961 -0.000018422 -0.000005873 20 1 0.000010058 0.000028527 0.000003128 21 8 0.000111531 -0.000136883 -0.000052111 22 8 -0.000465423 0.000002049 0.000042198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488192 RMS 0.000147849 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 = 0.000000004 at pt 45 Maximum DWI gradient std dev = 0.011102444 at pt 95 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.60273 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493032 -0.631651 -0.162804 2 6 0 0.541684 -1.066090 0.185242 3 6 0 1.983699 -0.733071 0.151243 4 8 0 2.138818 0.381469 -0.653158 5 6 0 -2.060450 0.394053 0.823720 6 8 0 -1.659663 1.641455 0.387917 7 6 0 3.460906 0.978396 -0.714344 8 1 0 3.521110 1.723359 0.085748 9 1 0 4.242698 0.218115 -0.600190 10 1 0 3.484940 1.441915 -1.705304 11 6 0 -1.494337 1.903371 -1.024152 12 1 0 -1.382508 2.996437 -1.044972 13 1 0 -0.576815 1.415111 -1.371408 14 1 0 -2.371717 1.588601 -1.592752 15 6 0 -1.658227 -1.371754 -0.897763 16 1 0 -2.031833 -2.160160 -1.561533 17 6 0 -0.202493 -1.171808 -0.919758 18 1 0 0.237277 -1.086937 -1.921541 19 1 0 -3.577828 -0.777383 -0.183932 20 1 0 0.144177 -1.187399 1.202342 21 8 0 2.912586 -1.259670 0.710031 22 8 0 -2.056047 0.248214 2.022555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.085348 0.000000 3 C 4.488879 1.480360 0.000000 4 O 4.766645 2.312829 1.383229 0.000000 5 C 1.487423 3.051356 4.251797 4.451425 0.000000 6 O 2.482903 3.495397 4.355281 4.135198 1.380784 7 C 6.192401 3.675735 2.420846 1.451888 5.761290 8 H 6.463572 4.082634 2.898615 2.063342 5.784935 9 H 6.803196 3.995446 2.563685 2.110876 6.464375 10 H 6.512691 4.304301 3.229714 2.010870 6.184281 11 C 2.857560 3.798119 4.519857 3.956468 2.452173 12 H 3.895447 4.660479 5.164446 4.403557 3.274754 13 H 3.053170 3.135372 3.672790 2.993153 2.839422 14 H 2.643669 4.323950 5.234628 4.762870 2.713515 15 C 1.335970 2.471019 3.843430 4.189413 2.498672 16 H 2.122613 3.297151 4.592895 4.967833 3.494890 17 C 2.472108 1.336413 2.473655 2.822319 2.990591 18 H 3.279486 2.128763 2.733431 2.716776 3.874188 19 H 1.094745 4.146085 5.571794 5.851765 2.165654 20 H 3.021151 1.098736 2.166810 3.143696 2.739476 21 O 5.511530 2.435992 1.205149 2.269436 5.242024 22 O 2.396020 3.442575 4.558978 4.977358 1.207682 6 7 8 9 10 6 O 0.000000 7 C 5.279664 0.000000 8 H 5.190224 1.094871 0.000000 9 H 6.151432 1.096475 1.804705 0.000000 10 H 5.557728 1.094271 1.813391 1.814706 0.000000 11 C 1.445639 5.050345 5.139941 5.994447 5.046792 12 H 1.991472 5.257420 5.190831 6.289662 5.152148 13 H 2.078224 4.114079 4.360197 5.025463 4.075544 14 H 2.105437 5.929877 6.128698 6.827437 5.859575 15 C 3.276035 5.635811 6.113310 6.118590 5.917857 16 H 4.288490 6.382668 6.973553 6.778651 6.590175 17 C 3.427507 4.252771 4.822681 4.668376 4.587570 18 H 4.046739 4.014313 4.765557 4.415034 4.121792 19 H 3.139608 7.273779 7.531358 7.894613 7.557946 20 H 3.452469 4.400573 4.595974 4.692810 5.150572 21 O 5.424551 2.708954 3.107811 2.381118 3.668786 22 O 2.184098 6.201657 6.085389 6.823041 6.784128 11 12 13 14 15 11 C 0.000000 12 H 1.098969 0.000000 13 H 1.095824 1.804520 0.000000 14 H 1.091871 1.805714 1.816801 0.000000 15 C 3.281658 4.379359 3.026617 3.123424 0.000000 16 H 4.134001 5.222926 3.864685 3.764267 1.096247 17 C 3.337137 4.333864 2.652594 3.574676 1.469566 18 H 3.570117 4.479511 2.688054 3.751460 2.173057 19 H 3.497620 4.450004 3.901693 3.006219 2.132534 20 H 4.146669 4.988554 3.730560 4.674232 2.773641 21 O 5.695015 6.296214 4.864439 6.429566 4.846638 22 O 3.512476 4.173261 3.881851 3.868686 3.363155 16 17 18 19 20 16 H 0.000000 17 C 2.176052 0.000000 18 H 2.535799 1.097347 0.000000 19 H 2.489972 3.477053 4.203586 0.000000 20 H 3.649697 2.150286 3.126884 3.992892 0.000000 21 O 5.515267 3.516767 3.756633 6.569418 2.812772 22 O 4.318164 3.756239 4.753720 2.869886 2.752221 21 22 21 O 0.000000 22 O 5.355722 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): 1.4369632 0.5493705 0.5062896 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 417.0025695234 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000187 -0.000157 -0.000099 Rot= 1.000000 0.000014 -0.000035 0.000030 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) = -0.213369644506 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=8.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.07D-07 Max=6.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.02D-07 Max=7.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.44D-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 -0.000004708 -0.000062902 -0.000005820 2 6 0.000108560 0.000218429 0.000042861 3 6 0.000153026 0.000042013 -0.000004810 4 8 0.000431515 -0.000026060 -0.000066056 5 6 -0.000229250 -0.000013054 0.000031318 6 8 -0.000473443 0.000050865 0.000079276 7 6 0.000443300 -0.000321734 -0.000178017 8 1 0.000061904 -0.000049529 -0.000019644 9 1 0.000009980 -0.000033654 -0.000036195 10 1 0.000032410 -0.000017434 -0.000006766 11 6 -0.000370238 0.000074878 0.000064305 12 1 -0.000031967 0.000006304 0.000007628 13 1 -0.000031590 0.000007640 0.000002349 14 1 -0.000031950 0.000006898 0.000006418 15 6 0.000114518 0.000062273 0.000024990 16 1 0.000019146 0.000003449 0.000000919 17 6 0.000102270 0.000160367 0.000050441 18 1 0.000009633 0.000009821 0.000004520 19 1 0.000005102 -0.000017513 -0.000005589 20 1 0.000009622 0.000026653 0.000002859 21 8 0.000102879 -0.000124014 -0.000034563 22 8 -0.000430720 -0.000003698 0.000039574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473443 RMS 0.000142133 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 = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.011657046 at pt 95 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.77775 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493202 -0.633068 -0.162933 2 6 0 0.544115 -1.061087 0.186204 3 6 0 1.987110 -0.732128 0.151137 4 8 0 2.146075 0.380914 -0.654438 5 6 0 -2.065670 0.393793 0.824458 6 8 0 -1.667887 1.642403 0.389287 7 6 0 3.471147 0.970983 -0.718621 8 1 0 3.538784 1.713031 0.083566 9 1 0 4.249125 0.206017 -0.610013 10 1 0 3.493657 1.437534 -1.708205 11 6 0 -1.503042 1.905151 -1.022684 12 1 0 -1.391435 2.998260 -1.042854 13 1 0 -0.585747 1.417287 -1.370914 14 1 0 -2.380734 1.590590 -1.590953 15 6 0 -1.655467 -1.370371 -0.897308 16 1 0 -2.026697 -2.159539 -1.561664 17 6 0 -0.200088 -1.168054 -0.918639 18 1 0 0.239953 -1.084118 -1.920432 19 1 0 -3.577543 -0.782324 -0.185497 20 1 0 0.146568 -1.180242 1.203498 21 8 0 2.914458 -1.261821 0.709645 22 8 0 -2.063355 0.248097 2.023303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087133 0.000000 3 C 4.492398 1.480431 0.000000 4 O 4.774162 2.313508 1.383143 0.000000 5 C 1.487336 3.055327 4.259822 4.463866 0.000000 6 O 2.482712 3.499007 4.365102 4.150544 1.380808 7 C 6.201228 3.676348 2.420627 1.451936 5.776729 8 H 6.476866 4.083418 2.896733 2.063691 5.805102 9 H 6.809032 3.995824 2.564406 2.110777 6.478395 10 H 6.520562 4.304844 3.230212 2.010683 6.197571 11 C 2.856947 3.801425 4.529267 3.971770 2.452078 12 H 3.895472 4.662106 5.172618 4.417617 3.274859 13 H 3.049845 3.137442 3.681876 3.008365 2.838551 14 H 2.645098 4.329482 5.244802 4.778323 2.714000 15 C 1.335935 2.471399 3.843820 4.192577 2.499004 16 H 2.122307 3.297077 4.591495 4.968801 3.494939 17 C 2.472989 1.336398 2.473517 2.823754 2.993017 18 H 3.280607 2.128605 2.732737 2.717050 3.877440 19 H 1.094798 4.147763 5.575051 5.859422 2.165414 20 H 3.022403 1.098694 2.166994 3.144386 2.741397 21 O 5.513575 2.435736 1.205189 2.269298 5.249373 22 O 2.396007 3.447868 4.568601 4.990716 1.207668 6 7 8 9 10 6 O 0.000000 7 C 5.299806 0.000000 8 H 5.216117 1.094858 0.000000 9 H 6.170318 1.096457 1.804640 0.000000 10 H 5.575211 1.094282 1.813389 1.814771 0.000000 11 C 1.445638 5.070275 5.165337 6.012053 5.065136 12 H 1.991433 5.278228 5.218016 6.308715 5.171332 13 H 2.078463 4.133167 4.383461 5.042036 4.093374 14 H 2.105275 5.948898 6.153023 6.843560 5.877554 15 C 3.276017 5.638797 6.119617 6.118148 5.920756 16 H 4.288323 6.382568 6.976973 6.774026 6.590501 17 C 3.429835 4.253640 4.825374 4.666778 4.588709 18 H 4.050749 4.013528 4.766795 4.410795 4.121936 19 H 3.139500 7.283017 7.545946 7.900238 7.566259 20 H 3.452899 4.401720 4.597000 4.694839 5.151094 21 O 5.434614 2.708369 3.103466 2.382725 3.669875 22 O 2.184147 6.218636 6.106765 6.839849 6.798478 11 12 13 14 15 11 C 0.000000 12 H 1.098977 0.000000 13 H 1.095768 1.804504 0.000000 14 H 1.091889 1.805730 1.816708 0.000000 15 C 3.281463 4.379022 3.023183 3.126411 0.000000 16 H 4.133572 5.222606 3.860881 3.766917 1.096342 17 C 3.339626 4.335079 2.652786 3.580131 1.469528 18 H 3.574872 4.483010 2.690869 3.759071 2.172864 19 H 3.496706 4.450500 3.897992 3.006390 2.132335 20 H 4.146897 4.987127 3.729751 4.676935 2.774322 21 O 5.704821 6.305573 4.874195 6.439569 4.845440 22 O 3.512523 4.173272 3.882144 3.868574 3.363894 16 17 18 19 20 16 H 0.000000 17 C 2.175551 0.000000 18 H 2.534353 1.097392 0.000000 19 H 2.489112 3.477569 4.204087 0.000000 20 H 3.650784 2.150299 3.126803 3.994577 0.000000 21 O 5.511783 3.515750 3.755244 6.570941 2.812785 22 O 4.318569 3.759292 4.757423 2.869378 2.756083 21 22 21 O 0.000000 22 O 5.365088 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): 1.4389484 0.5472270 0.5046058 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 416.8177300798 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000175 -0.000155 -0.000101 Rot= 1.000000 0.000011 -0.000036 0.000030 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) = -0.213426990111 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=8.02D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.06D-07 Max=6.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.02D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 5 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.43D-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 -0.000002287 -0.000058813 -0.000006537 2 6 0.000104783 0.000207244 0.000039309 3 6 0.000146282 0.000040287 -0.000002609 4 8 0.000416889 -0.000034041 -0.000069606 5 6 -0.000215857 -0.000012980 0.000029142 6 8 -0.000458942 0.000050581 0.000075979 7 6 0.000425357 -0.000314291 -0.000170306 8 1 0.000059102 -0.000049295 -0.000019115 9 1 0.000008716 -0.000031953 -0.000035206 10 1 0.000031314 -0.000016684 -0.000005693 11 6 -0.000369145 0.000076381 0.000061033 12 1 -0.000031670 0.000006397 0.000007414 13 1 -0.000031858 0.000007661 0.000001500 14 1 -0.000032233 0.000007261 0.000006687 15 6 0.000110676 0.000063247 0.000021179 16 1 0.000018447 0.000003772 0.000000560 17 6 0.000098802 0.000157539 0.000045679 18 1 0.000009316 0.000010245 0.000004105 19 1 0.000005219 -0.000016605 -0.000005343 20 1 0.000009185 0.000024817 0.000002619 21 8 0.000094725 -0.000111503 -0.000017764 22 8 -0.000396821 -0.000009267 0.000036974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458942 RMS 0.000136612 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= -0.0000009977 Current lowest Hessian eigenvalue = 0.0000005324 Pt114 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 = 0.012240847 at pt 95 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 19.95278 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493320 -0.634439 -0.163083 2 6 0 0.546547 -1.056166 0.187120 3 6 0 1.990492 -0.731201 0.151089 4 8 0 2.153345 0.380201 -0.655830 5 6 0 -2.070768 0.393519 0.825184 6 8 0 -1.676159 1.643385 0.390649 7 6 0 3.481335 0.963468 -0.722876 8 1 0 3.556357 1.702411 0.081502 9 1 0 4.255462 0.193856 -0.619923 10 1 0 3.502355 1.433233 -1.710983 11 6 0 -1.512048 1.907036 -1.021238 12 1 0 -1.400614 3.000184 -1.040721 13 1 0 -0.595074 1.419542 -1.370651 14 1 0 -2.390179 1.592758 -1.589020 15 6 0 -1.652694 -1.368912 -0.896928 16 1 0 -2.021563 -2.158797 -1.561902 17 6 0 -0.197673 -1.164228 -0.917589 18 1 0 0.242639 -1.081074 -1.919376 19 1 0 -3.577196 -0.787189 -0.187054 20 1 0 0.148943 -1.173334 1.204581 21 8 0 2.916247 -1.263824 0.709541 22 8 0 -2.070328 0.247875 2.024023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.088897 0.000000 3 C 4.495847 1.480499 0.000000 4 O 4.781610 2.314199 1.383060 0.000000 5 C 1.487252 3.059256 4.267696 4.476239 0.000000 6 O 2.482510 3.502773 4.374972 4.166036 1.380834 7 C 6.209926 3.676955 2.420400 1.451983 5.791993 8 H 6.489937 4.084099 2.894693 2.064059 5.825015 9 H 6.814752 3.996239 2.565206 2.110666 6.492256 10 H 6.528352 4.305427 3.230761 2.010485 6.210704 11 C 2.856295 3.805064 4.538991 3.987462 2.451974 12 H 3.895477 4.664011 5.181047 4.432051 3.274967 13 H 3.046374 3.139917 3.691414 3.024071 2.837620 14 H 2.646572 4.335416 5.255382 4.794241 2.714513 15 C 1.335901 2.471767 3.844193 4.195648 2.499323 16 H 2.122007 3.296977 4.590093 4.969641 3.494984 17 C 2.473854 1.336384 2.473388 2.825078 2.995382 18 H 3.281695 2.128452 2.732074 2.717107 3.880578 19 H 1.094849 4.149410 5.578227 5.866997 2.165184 20 H 3.023651 1.098655 2.167170 3.145191 2.743371 21 O 5.515525 2.435473 1.205230 2.269158 5.256470 22 O 2.396004 3.452936 4.577852 5.003852 1.207654 6 7 8 9 10 6 O 0.000000 7 C 5.319960 0.000000 8 H 5.241973 1.094846 0.000000 9 H 6.189226 1.096437 1.804573 0.000000 10 H 5.592676 1.094292 1.813387 1.814838 0.000000 11 C 1.445638 5.090503 5.191015 6.029943 5.083746 12 H 1.991394 5.299308 5.245489 6.328012 5.190731 13 H 2.078708 4.152677 4.407169 5.059011 4.111561 14 H 2.105108 5.968324 6.177698 6.860074 5.895954 15 C 3.276025 5.641680 6.125730 6.117621 5.923617 16 H 4.288164 6.382350 6.980179 6.769295 6.590795 17 C 3.432215 4.254422 4.827892 4.665127 4.589824 18 H 4.054711 4.012595 4.767812 4.406447 4.122004 19 H 3.139327 7.292103 7.560278 7.905717 7.574475 20 H 3.453605 4.402936 4.598009 4.696969 5.151706 21 O 5.444608 2.707762 3.098827 2.384493 3.671046 22 O 2.184200 6.235262 6.127695 6.856310 6.812498 11 12 13 14 15 11 C 0.000000 12 H 1.098986 0.000000 13 H 1.095710 1.804488 0.000000 14 H 1.091907 1.805746 1.816615 0.000000 15 C 3.281321 4.378724 3.019677 3.129595 0.000000 16 H 4.133149 5.222288 3.856936 3.769718 1.096436 17 C 3.342303 4.336422 2.653122 3.585927 1.469493 18 H 3.579718 4.486534 2.693686 3.766994 2.172681 19 H 3.495647 4.450894 3.894049 3.006438 2.132142 20 H 4.147510 4.986056 3.729394 4.680022 2.774975 21 O 5.714871 6.315099 4.884366 6.449931 4.844276 22 O 3.512564 4.173293 3.882394 3.868475 3.364576 16 17 18 19 20 16 H 0.000000 17 C 2.175059 0.000000 18 H 2.532960 1.097437 0.000000 19 H 2.488273 3.478076 4.204575 0.000000 20 H 3.651802 2.150309 3.126723 3.996232 0.000000 21 O 5.508394 3.514822 3.754036 6.572356 2.812690 22 O 4.318947 3.762174 4.760916 2.868950 2.759797 21 22 21 O 0.000000 22 O 5.373921 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): 1.4409106 0.5451035 0.5029437 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 416.6337931843 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000162 -0.000153 -0.000103 Rot= 1.000000 0.000009 -0.000036 0.000030 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) = -0.213482231871 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=8.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.05D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.01D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.42D-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 0.000000018 -0.000054761 -0.000007414 2 6 0.000101014 0.000196222 0.000036023 3 6 0.000139708 0.000038563 -0.000000398 4 8 0.000402160 -0.000041710 -0.000072731 5 6 -0.000202779 -0.000012838 0.000026965 6 8 -0.000444683 0.000050281 0.000072778 7 6 0.000407663 -0.000306841 -0.000162908 8 1 0.000056344 -0.000048999 -0.000018641 9 1 0.000007501 -0.000030272 -0.000034215 10 1 0.000030231 -0.000015997 -0.000004660 11 6 -0.000367698 0.000077774 0.000057911 12 1 -0.000031353 0.000006479 0.000007209 13 1 -0.000032105 0.000007694 0.000000709 14 1 -0.000032442 0.000007606 0.000006957 15 6 0.000106913 0.000064117 0.000017402 16 1 0.000017762 0.000004081 0.000000201 17 6 0.000095424 0.000154628 0.000041158 18 1 0.000009010 0.000010640 0.000003718 19 1 0.000005312 -0.000015706 -0.000005129 20 1 0.000008746 0.000023022 0.000002403 21 8 0.000087035 -0.000099348 -0.000001729 22 8 -0.000363782 -0.000014634 0.000034391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444683 RMS 0.000131291 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.012852010 at pt 143 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 20.12781 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493386 -0.635759 -0.163260 2 6 0 0.548976 -1.051336 0.187991 3 6 0 1.993842 -0.730291 0.151105 4 8 0 2.160618 0.379325 -0.657334 5 6 0 -2.075736 0.393229 0.825894 6 8 0 -1.684476 1.644403 0.392004 7 6 0 3.491457 0.955855 -0.727107 8 1 0 3.573812 1.691506 0.079552 9 1 0 4.261703 0.181643 -0.629916 10 1 0 3.511027 1.429008 -1.713637 11 6 0 -1.521356 1.909030 -1.019816 12 1 0 -1.410047 3.002211 -1.038569 13 1 0 -0.604799 1.421880 -1.370621 14 1 0 -2.400055 1.595108 -1.586951 15 6 0 -1.649912 -1.367375 -0.896628 16 1 0 -2.016435 -2.157931 -1.562254 17 6 0 -0.195248 -1.160330 -0.916608 18 1 0 0.245338 -1.077800 -1.918374 19 1 0 -3.576787 -0.791969 -0.188611 20 1 0 0.151298 -1.166689 1.205590 21 8 0 2.917955 -1.265673 0.709728 22 8 0 -2.076946 0.247544 2.024712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.090639 0.000000 3 C 4.499220 1.480564 0.000000 4 O 4.788973 2.314899 1.382981 0.000000 5 C 1.487171 3.063135 4.275407 4.488524 0.000000 6 O 2.482297 3.506699 4.384886 4.181660 1.380862 7 C 6.218482 3.677556 2.420165 1.452029 5.807064 8 H 6.502770 4.084675 2.892495 2.064445 5.844650 9 H 6.820348 3.996692 2.566088 2.110542 6.505941 10 H 6.536048 4.306048 3.231360 2.010278 6.223662 11 C 2.855605 3.809046 4.549032 4.003538 2.451863 12 H 3.895462 4.666205 5.189736 4.446855 3.275080 13 H 3.042756 3.142812 3.701409 3.040268 2.836628 14 H 2.648089 4.341759 5.266370 4.810619 2.715054 15 C 1.335867 2.472122 3.844550 4.198614 2.499627 16 H 2.121715 3.296853 4.588690 4.970343 3.495023 17 C 2.474701 1.336371 2.473269 2.826281 2.997681 18 H 3.282748 2.128302 2.731442 2.716934 3.883596 19 H 1.094897 4.151026 5.581319 5.874474 2.164964 20 H 3.024896 1.098618 2.167337 3.146111 2.745395 21 O 5.517383 2.435203 1.205271 2.269017 5.263307 22 O 2.396011 3.457759 4.586707 5.016741 1.207638 6 7 8 9 10 6 O 0.000000 7 C 5.340112 0.000000 8 H 5.267773 1.094834 0.000000 9 H 6.208142 1.096416 1.804501 0.000000 10 H 5.610113 1.094303 1.813387 1.814906 0.000000 11 C 1.445639 5.111019 5.216958 6.048111 5.102616 12 H 1.991355 5.320651 5.273233 6.347546 5.210341 13 H 2.078958 4.172602 4.431307 5.076383 4.130101 14 H 2.104934 5.988146 6.202710 6.876977 5.914773 15 C 3.276061 5.644450 6.131636 6.117007 5.926428 16 H 4.288014 6.382006 6.983161 6.764456 6.591046 17 C 3.434646 4.255108 4.830229 4.663421 4.590905 18 H 4.058623 4.011503 4.768595 4.401989 4.121981 19 H 3.139086 7.301023 7.574339 7.911042 7.582582 20 H 3.454595 4.404223 4.599005 4.699203 5.152409 21 O 5.454527 2.707136 3.093894 2.386425 3.672294 22 O 2.184258 6.251506 6.148149 6.872398 6.826167 11 12 13 14 15 11 C 0.000000 12 H 1.098994 0.000000 13 H 1.095653 1.804475 0.000000 14 H 1.091926 1.805763 1.816522 0.000000 15 C 3.281239 4.378466 3.016103 3.132981 0.000000 16 H 4.132736 5.221975 3.852854 3.772675 1.096529 17 C 3.345173 4.337898 2.653614 3.592071 1.469460 18 H 3.584657 4.490083 2.696510 3.775233 2.172508 19 H 3.494437 4.451179 3.889857 3.006358 2.131954 20 H 4.148524 4.985357 3.729510 4.683505 2.775600 21 O 5.725167 6.324791 4.894956 6.460653 4.843153 22 O 3.512601 4.173324 3.882599 3.868390 3.365197 16 17 18 19 20 16 H 0.000000 17 C 2.174577 0.000000 18 H 2.531624 1.097480 0.000000 19 H 2.487458 3.478573 4.205047 0.000000 20 H 3.652750 2.150316 3.126643 3.997853 0.000000 21 O 5.505109 3.513986 3.753012 6.573666 2.812485 22 O 4.319294 3.764872 4.764186 2.868607 2.763347 21 22 21 O 0.000000 22 O 5.382197 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): 1.4428468 0.5430019 0.5013050 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 416.4509409088 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000149 -0.000150 -0.000105 Rot= 1.000000 0.000006 -0.000036 0.000030 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) = -0.213535443657 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.66D-04 Max=3.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=7.99D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.04D-07 Max=6.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.01D-07 Max=7.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.42D-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 0.000002205 -0.000050765 -0.000008427 2 6 0.000097258 0.000185384 0.000032983 3 6 0.000133304 0.000036846 0.000001814 4 8 0.000387381 -0.000049057 -0.000075449 5 6 -0.000190027 -0.000012623 0.000024811 6 8 -0.000430663 0.000049939 0.000069676 7 6 0.000390242 -0.000299390 -0.000155821 8 1 0.000053630 -0.000048635 -0.000018215 9 1 0.000006341 -0.000028620 -0.000033219 10 1 0.000029162 -0.000015373 -0.000003670 11 6 -0.000365878 0.000079035 0.000054954 12 1 -0.000031016 0.000006547 0.000007013 13 1 -0.000032330 0.000007740 -0.000000018 14 1 -0.000032573 0.000007929 0.000007229 15 6 0.000103226 0.000064880 0.000013673 16 1 0.000017093 0.000004374 -0.000000157 17 6 0.000092135 0.000151645 0.000036870 18 1 0.000008714 0.000011008 0.000003358 19 1 0.000005381 -0.000014815 -0.000004947 20 1 0.000008308 0.000021270 0.000002207 21 8 0.000079778 -0.000087545 0.000013523 22 8 -0.000331670 -0.000019774 0.000031813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430663 RMS 0.000126174 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.013483192 at pt 143 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 20.30283 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493399 -0.637025 -0.163469 2 6 0 0.551399 -1.046606 0.188819 3 6 0 1.997157 -0.729401 0.151188 4 8 0 2.167883 0.378281 -0.658949 5 6 0 -2.080564 0.392926 0.826586 6 8 0 -1.692834 1.645457 0.393352 7 6 0 3.501502 0.948146 -0.731314 8 1 0 3.591126 1.680325 0.077709 9 1 0 4.267838 0.169387 -0.639982 10 1 0 3.519664 1.424854 -1.716170 11 6 0 -1.530965 1.911133 -1.018417 12 1 0 -1.419734 3.004344 -1.036399 13 1 0 -0.614923 1.424305 -1.370829 14 1 0 -2.410364 1.597643 -1.584743 15 6 0 -1.647120 -1.365760 -0.896415 16 1 0 -2.011314 -2.156937 -1.562728 17 6 0 -0.192815 -1.156363 -0.915697 18 1 0 0.248049 -1.074290 -1.917425 19 1 0 -3.576316 -0.796651 -0.190173 20 1 0 0.153627 -1.160327 1.206528 21 8 0 2.919582 -1.267360 0.710212 22 8 0 -2.083192 0.247102 2.025368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.092355 0.000000 3 C 4.502514 1.480625 0.000000 4 O 4.796238 2.315607 1.382906 0.000000 5 C 1.487091 3.066958 4.282942 4.500703 0.000000 6 O 2.482072 3.510786 4.394840 4.197404 1.380892 7 C 6.226882 3.678150 2.419923 1.452075 5.821923 8 H 6.515346 4.085149 2.890141 2.064850 5.863982 9 H 6.825811 3.997183 2.567053 2.110405 6.519433 10 H 6.543635 4.306704 3.232007 2.010061 6.236429 11 C 2.854878 3.813382 4.559390 4.019991 2.451744 12 H 3.895425 4.668696 5.198688 4.462026 3.275197 13 H 3.038993 3.146142 3.711865 3.056951 2.835574 14 H 2.649652 4.348518 5.277767 4.827451 2.715624 15 C 1.335834 2.472464 3.844890 4.201466 2.499916 16 H 2.121429 3.296703 4.587288 4.970899 3.495056 17 C 2.475529 1.336359 2.473160 2.827357 2.999907 18 H 3.283764 2.128157 2.730840 2.716521 3.886485 19 H 1.094944 4.152607 5.584322 5.881840 2.164755 20 H 3.026134 1.098584 2.167497 3.147149 2.747465 21 O 5.519149 2.434928 1.205312 2.268874 5.269872 22 O 2.396030 3.462320 4.595144 5.029354 1.207622 6 7 8 9 10 6 O 0.000000 7 C 5.360246 0.000000 8 H 5.293494 1.094823 0.000000 9 H 6.227052 1.096393 1.804426 0.000000 10 H 5.627511 1.094313 1.813387 1.814977 0.000000 11 C 1.445640 5.131812 5.243147 6.066549 5.121737 12 H 1.991317 5.342246 5.301225 6.367308 5.230156 13 H 2.079214 4.192930 4.455856 5.094145 4.148984 14 H 2.104755 6.008356 6.228039 6.894264 5.934001 15 C 3.276128 5.647099 6.137326 6.116303 5.929181 16 H 4.287876 6.381530 6.985911 6.759511 6.591244 17 C 3.437130 4.255694 4.832377 4.661658 4.591943 18 H 4.062480 4.010244 4.769133 4.397419 4.121855 19 H 3.138773 7.309764 7.588109 7.916205 7.590566 20 H 3.455879 4.405582 4.599993 4.701539 5.153206 21 O 5.464365 2.706491 3.088670 2.388527 3.673615 22 O 2.184320 6.267341 6.168095 6.888085 6.839459 11 12 13 14 15 11 C 0.000000 12 H 1.099002 0.000000 13 H 1.095596 1.804463 0.000000 14 H 1.091945 1.805779 1.816429 0.000000 15 C 3.281220 4.378254 3.012468 3.136573 0.000000 16 H 4.132336 5.221667 3.848640 3.775790 1.096619 17 C 3.348243 4.339514 2.654274 3.598568 1.469429 18 H 3.589689 4.493659 2.699346 3.783790 2.172345 19 H 3.493071 4.451349 3.885414 3.006145 2.131774 20 H 4.149952 4.985045 3.730116 4.687392 2.776196 21 O 5.735708 6.334648 4.905967 6.471737 4.842076 22 O 3.512632 4.173365 3.882754 3.868321 3.365753 16 17 18 19 20 16 H 0.000000 17 C 2.174106 0.000000 18 H 2.530347 1.097523 0.000000 19 H 2.486668 3.479059 4.205503 0.000000 20 H 3.653626 2.150321 3.126564 3.999439 0.000000 21 O 5.501940 3.513249 3.752178 6.574872 2.812168 22 O 4.319607 3.767373 4.767220 2.868355 2.766715 21 22 21 O 0.000000 22 O 5.389895 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): 1.4447541 0.5409243 0.4996913 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 416.2693705985 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000135 -0.000148 -0.000107 Rot= 1.000000 0.000003 -0.000036 0.000030 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) = -0.213586700390 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=7.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.03D-07 Max=6.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.01D-07 Max=7.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.42D-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 0.000004267 -0.000046833 -0.000009554 2 6 0.000093520 0.000174753 0.000030167 3 6 0.000127092 0.000035145 0.000004006 4 8 0.000372588 -0.000056079 -0.000077778 5 6 -0.000177627 -0.000012352 0.000022689 6 8 -0.000416878 0.000049549 0.000066680 7 6 0.000373121 -0.000291942 -0.000149038 8 1 0.000050968 -0.000048196 -0.000017828 9 1 0.000005247 -0.000027003 -0.000032216 10 1 0.000028107 -0.000014811 -0.000002732 11 6 -0.000363672 0.000080148 0.000052163 12 1 -0.000030662 0.000006601 0.000006827 13 1 -0.000032530 0.000007801 -0.000000680 14 1 -0.000032623 0.000008226 0.000007501 15 6 0.000099619 0.000065534 0.000010004 16 1 0.000016438 0.000004654 -0.000000510 17 6 0.000088930 0.000148595 0.000032810 18 1 0.000008426 0.000011346 0.000003028 19 1 0.000005425 -0.000013938 -0.000004792 20 1 0.000007871 0.000019564 0.000002028 21 8 0.000072918 -0.000076094 0.000027982 22 8 -0.000300545 -0.000024665 0.000029244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416878 RMS 0.000121265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 15 Maximum DWI gradient std dev = 0.014127276 at pt 143 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 20.47785 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493358 -0.638233 -0.163715 2 6 0 0.553813 -1.041985 0.189605 3 6 0 2.000431 -0.728531 0.151342 4 8 0 2.175129 0.377066 -0.660672 5 6 0 -2.085246 0.392608 0.827257 6 8 0 -1.701228 1.646548 0.394691 7 6 0 3.511456 0.940344 -0.735496 8 1 0 3.608280 1.668880 0.075967 9 1 0 4.273861 0.157099 -0.650112 10 1 0 3.528257 1.420763 -1.718583 11 6 0 -1.540875 1.913349 -1.017040 12 1 0 -1.429676 3.006584 -1.034209 13 1 0 -0.625444 1.426821 -1.371273 14 1 0 -2.421103 1.600361 -1.582393 15 6 0 -1.644321 -1.364065 -0.896291 16 1 0 -2.006205 -2.155811 -1.563332 17 6 0 -0.190375 -1.152330 -0.914857 18 1 0 0.250774 -1.070542 -1.916530 19 1 0 -3.575784 -0.801226 -0.191747 20 1 0 0.155927 -1.154262 1.207396 21 8 0 2.921127 -1.268879 0.711001 22 8 0 -2.089048 0.246544 2.025989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.094043 0.000000 3 C 4.505725 1.480683 0.000000 4 O 4.803392 2.316321 1.382834 0.000000 5 C 1.487015 3.070715 4.290289 4.512757 0.000000 6 O 2.481836 3.515036 4.404827 4.213255 1.380923 7 C 6.235113 3.678736 2.419674 1.452120 5.836548 8 H 6.527649 4.085520 2.887635 2.065271 5.882988 9 H 6.831134 3.997710 2.568103 2.110254 6.532713 10 H 6.551102 4.307393 3.232698 2.009835 6.248986 11 C 2.854113 3.818077 4.570065 4.036812 2.451617 12 H 3.895366 4.671495 5.207903 4.477557 3.275317 13 H 3.035086 3.149919 3.722784 3.074109 2.834458 14 H 2.651258 4.355697 5.289569 4.844725 2.716226 15 C 1.335801 2.472792 3.845213 4.204195 2.500187 16 H 2.121153 3.296527 4.585889 4.971299 3.495083 17 C 2.476337 1.336349 2.473058 2.828298 3.002055 18 H 3.284740 2.128016 2.730269 2.715859 3.889237 19 H 1.094988 4.154150 5.587233 5.889080 2.164558 20 H 3.027365 1.098552 2.167647 3.148305 2.749577 21 O 5.520824 2.434648 1.205353 2.268730 5.276157 22 O 2.396060 3.466601 4.603142 5.041665 1.207604 6 7 8 9 10 6 O 0.000000 7 C 5.380346 0.000000 8 H 5.319112 1.094811 0.000000 9 H 6.245939 1.096369 1.804347 0.000000 10 H 5.644858 1.094324 1.813388 1.815049 0.000000 11 C 1.445642 5.152868 5.269556 6.085245 5.141099 12 H 1.991280 5.364080 5.329441 6.387286 5.250171 13 H 2.079475 4.213646 4.480794 5.112285 4.168201 14 H 2.104570 6.028939 6.253663 6.911924 5.953628 15 C 3.276227 5.649619 6.142789 6.115507 5.931863 16 H 4.287750 6.380915 6.988420 6.754463 6.591378 17 C 3.439667 4.256173 4.834329 4.659839 4.592930 18 H 4.066280 4.008810 4.769416 4.392738 4.121611 19 H 3.138386 7.318313 7.601570 7.921200 7.598412 20 H 3.457463 4.407016 4.600979 4.703976 5.154098 21 O 5.474115 2.705829 3.083160 2.390801 3.675005 22 O 2.184388 6.282739 6.187501 6.903342 6.852352 11 12 13 14 15 11 C 0.000000 12 H 1.099010 0.000000 13 H 1.095538 1.804453 0.000000 14 H 1.091965 1.805795 1.816336 0.000000 15 C 3.281269 4.378090 3.008781 3.140374 0.000000 16 H 4.131953 5.221368 3.844300 3.779065 1.096706 17 C 3.351519 4.341276 2.655112 3.605421 1.469400 18 H 3.594815 4.497262 2.702201 3.792663 2.172194 19 H 3.491544 4.451398 3.880719 3.005795 2.131600 20 H 4.151806 4.985135 3.731228 4.691690 2.776762 21 O 5.746491 6.344669 4.917401 6.483179 4.841051 22 O 3.512657 4.173417 3.882857 3.868269 3.366239 16 17 18 19 20 16 H 0.000000 17 C 2.173646 0.000000 18 H 2.529133 1.097565 0.000000 19 H 2.485905 3.479534 4.205943 0.000000 20 H 3.654428 2.150322 3.126486 4.000987 0.000000 21 O 5.498895 3.512612 3.751539 6.575980 2.811740 22 O 4.319884 3.769666 4.770004 2.868198 2.769885 21 22 21 O 0.000000 22 O 5.396995 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): 1.4466297 0.5388727 0.4981043 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 416.0892907798 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000121 -0.000145 -0.000109 Rot= 1.000000 0.000000 -0.000036 0.000030 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) = -0.213636077790 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.58D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.02D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.01D-07 Max=7.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.75D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.42D-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 0.000006204 -0.000042983 -0.000010773 2 6 0.000089802 0.000164349 0.000027556 3 6 0.000121074 0.000033460 0.000006168 4 8 0.000357834 -0.000062766 -0.000079738 5 6 -0.000165595 -0.000012028 0.000020624 6 8 -0.000403326 0.000049095 0.000063797 7 6 0.000356327 -0.000284504 -0.000142552 8 1 0.000048360 -0.000047679 -0.000017475 9 1 0.000004223 -0.000025429 -0.000031203 10 1 0.000027068 -0.000014308 -0.000001850 11 6 -0.000361068 0.000081097 0.000049549 12 1 -0.000030293 0.000006638 0.000006650 13 1 -0.000032703 0.000007877 -0.000001273 14 1 -0.000032590 0.000008492 0.000007775 15 6 0.000096088 0.000066076 0.000006408 16 1 0.000015799 0.000004917 -0.000000858 17 6 0.000085810 0.000145487 0.000028974 18 1 0.000008145 0.000011655 0.000002727 19 1 0.000005446 -0.000013077 -0.000004662 20 1 0.000007439 0.000017908 0.000001862 21 8 0.000066427 -0.000064993 0.000041629 22 8 -0.000270472 -0.000029284 0.000026666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403326 RMS 0.000116567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.014776912 at pt 143 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 20.65288 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493262 -0.639378 -0.164002 2 6 0 0.556214 -1.037482 0.190351 3 6 0 2.003662 -0.727684 0.151571 4 8 0 2.182344 0.375675 -0.662504 5 6 0 -2.089774 0.392277 0.827905 6 8 0 -1.709652 1.647675 0.396022 7 6 0 3.521307 0.932456 -0.739654 8 1 0 3.625249 1.657186 0.074318 9 1 0 4.279765 0.144794 -0.660292 10 1 0 3.536796 1.416728 -1.720881 11 6 0 -1.551080 1.915678 -1.015684 12 1 0 -1.439870 3.008933 -1.032000 13 1 0 -0.636358 1.429431 -1.371952 14 1 0 -2.432266 1.603261 -1.579901 15 6 0 -1.641517 -1.362291 -0.896263 16 1 0 -2.001112 -2.154551 -1.564071 17 6 0 -0.187928 -1.148233 -0.914089 18 1 0 0.253512 -1.066554 -1.915688 19 1 0 -3.575191 -0.805682 -0.193338 20 1 0 0.158191 -1.148512 1.208194 21 8 0 2.922592 -1.270221 0.712101 22 8 0 -2.094497 0.245868 2.026574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.095701 0.000000 3 C 4.508849 1.480738 0.000000 4 O 4.810419 2.317040 1.382767 0.000000 5 C 1.486942 3.074401 4.297436 4.524665 0.000000 6 O 2.481589 3.519449 4.414838 4.229197 1.380956 7 C 6.243163 3.679313 2.419420 1.452164 5.850920 8 H 6.539662 4.085789 2.884981 2.065709 5.901642 9 H 6.836310 3.998274 2.569238 2.110091 6.545762 10 H 6.558434 4.308112 3.233432 2.009601 6.261318 11 C 2.853311 3.823136 4.581052 4.053986 2.451482 12 H 3.895282 4.674608 5.217380 4.493441 3.275440 13 H 3.031040 3.154153 3.734163 3.091732 2.833280 14 H 2.652908 4.363294 5.301769 4.862429 2.716857 15 C 1.335769 2.473106 3.845518 4.206790 2.500440 16 H 2.120885 3.296325 4.584495 4.971537 3.495103 17 C 2.477121 1.336340 2.472966 2.829096 3.004119 18 H 3.285673 2.127880 2.729728 2.714938 3.891847 19 H 1.095029 4.155654 5.590049 5.896180 2.164373 20 H 3.028588 1.098523 2.167790 3.149580 2.751726 21 O 5.522409 2.434365 1.205394 2.268585 5.282152 22 O 2.396100 3.470587 4.610678 5.053648 1.207586 6 7 8 9 10 6 O 0.000000 7 C 5.400393 0.000000 8 H 5.344601 1.094800 0.000000 9 H 6.264788 1.096343 1.804265 0.000000 10 H 5.662141 1.094334 1.813391 1.815122 0.000000 11 C 1.445644 5.174170 5.296159 6.104186 5.160692 12 H 1.991244 5.386140 5.357852 6.407470 5.270377 13 H 2.079741 4.234734 4.506092 5.130791 4.187736 14 H 2.104380 6.049878 6.279557 6.929947 5.973640 15 C 3.276361 5.652004 6.148015 6.114619 5.934465 16 H 4.287638 6.380157 6.990680 6.749313 6.591438 17 C 3.442258 4.256539 4.836078 4.657962 4.593856 18 H 4.070019 4.007192 4.769433 4.387949 4.121237 19 H 3.137921 7.326655 7.614703 7.926020 7.606107 20 H 3.459353 4.408525 4.601968 4.706512 5.155086 21 O 5.483769 2.705150 3.077371 2.393250 3.676458 22 O 2.184460 6.297672 6.206337 6.918141 6.864823 11 12 13 14 15 11 C 0.000000 12 H 1.099017 0.000000 13 H 1.095481 1.804445 0.000000 14 H 1.091986 1.805812 1.816244 0.000000 15 C 3.281390 4.377977 3.005051 3.144383 0.000000 16 H 4.131588 5.221078 3.839843 3.782499 1.096792 17 C 3.355005 4.343188 2.656140 3.612627 1.469374 18 H 3.600037 4.500892 2.705080 3.801850 2.172055 19 H 3.489854 4.451319 3.875771 3.005303 2.131434 20 H 4.154095 4.985641 3.732861 4.696402 2.777299 21 O 5.757512 6.354850 4.929253 6.494973 4.840083 22 O 3.512677 4.173480 3.882907 3.868237 3.366651 16 17 18 19 20 16 H 0.000000 17 C 2.173198 0.000000 18 H 2.527984 1.097607 0.000000 19 H 2.485172 3.479996 4.206365 0.000000 20 H 3.655154 2.150322 3.126410 4.002495 0.000000 21 O 5.495986 3.512081 3.751099 6.576991 2.811199 22 O 4.320123 3.771740 4.772528 2.868139 2.772841 21 22 21 O 0.000000 22 O 5.403476 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): 1.4484709 0.5368494 0.4965459 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 415.9109203107 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000106 -0.000141 -0.000111 Rot= 1.000000 -0.000002 -0.000037 0.000030 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) = -0.213683652082 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.01D-07 Max=6.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.00D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.43D-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 0.000008013 -0.000039228 -0.000012057 2 6 0.000086113 0.000154193 0.000025134 3 6 0.000115257 0.000031799 0.000008289 4 8 0.000343170 -0.000069114 -0.000081348 5 6 -0.000153947 -0.000011648 0.000018631 6 8 -0.000390005 0.000048564 0.000061030 7 6 0.000339882 -0.000277087 -0.000136359 8 1 0.000045811 -0.000047076 -0.000017144 9 1 0.000003277 -0.000023909 -0.000030181 10 1 0.000026047 -0.000013859 -0.000001031 11 6 -0.000358061 0.000081869 0.000047119 12 1 -0.000029908 0.000006660 0.000006484 13 1 -0.000032846 0.000007969 -0.000001799 14 1 -0.000032472 0.000008726 0.000008049 15 6 0.000092636 0.000066504 0.000002896 16 1 0.000015174 0.000005163 -0.000001198 17 6 0.000082776 0.000142330 0.000025358 18 1 0.000007871 0.000011933 0.000002457 19 1 0.000005442 -0.000012235 -0.000004554 20 1 0.000007011 0.000016304 0.000001705 21 8 0.000060275 -0.000054243 0.000054446 22 8 -0.000241514 -0.000033615 0.000024073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390005 RMS 0.000112082 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 = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.015421342 at pt 95 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 20.82790 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493112 -0.640456 -0.164336 2 6 0 0.558600 -1.033105 0.191059 3 6 0 2.006844 -0.726861 0.151877 4 8 0 2.189518 0.374105 -0.664441 5 6 0 -2.094139 0.391933 0.828528 6 8 0 -1.718101 1.648839 0.397346 7 6 0 3.531043 0.924486 -0.743785 8 1 0 3.642010 1.645261 0.072754 9 1 0 4.285542 0.132484 -0.670508 10 1 0 3.545273 1.412740 -1.723068 11 6 0 -1.561575 1.918120 -1.014349 12 1 0 -1.450314 3.011390 -1.029770 13 1 0 -0.647658 1.432140 -1.372864 14 1 0 -2.443845 1.606341 -1.577263 15 6 0 -1.638710 -1.360437 -0.896334 16 1 0 -1.996039 -2.153154 -1.564951 17 6 0 -0.185478 -1.144076 -0.913394 18 1 0 0.256262 -1.062322 -1.914899 19 1 0 -3.574539 -0.810011 -0.194953 20 1 0 0.160414 -1.143091 1.208922 21 8 0 2.923977 -1.271381 0.713515 22 8 0 -2.099526 0.245073 2.027118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.097325 0.000000 3 C 4.511880 1.480788 0.000000 4 O 4.817309 2.317761 1.382704 0.000000 5 C 1.486871 3.078006 4.304372 4.536407 0.000000 6 O 2.481331 3.524024 4.424864 4.245212 1.380991 7 C 6.251019 3.679879 2.419161 1.452206 5.865019 8 H 6.551369 4.085958 2.882185 2.066162 5.919918 9 H 6.841330 3.998874 2.570458 2.109914 6.558563 10 H 6.565619 4.308858 3.234204 2.009359 6.273409 11 C 2.852472 3.828561 4.592344 4.071501 2.451340 12 H 3.895175 4.678044 5.227117 4.509669 3.275566 13 H 3.026862 3.158852 3.745998 3.109802 2.832042 14 H 2.654598 4.371305 5.314357 4.880543 2.717519 15 C 1.335738 2.473407 3.845807 4.209244 2.500673 16 H 2.120627 3.296098 4.583109 4.971604 3.495116 17 C 2.477881 1.336331 2.472882 2.829745 3.006094 18 H 3.286563 2.127749 2.729218 2.713751 3.894308 19 H 1.095067 4.157116 5.592768 5.903127 2.164201 20 H 3.029799 1.098497 2.167925 3.150974 2.753908 21 O 5.523906 2.434080 1.205434 2.268440 5.287847 22 O 2.396152 3.474260 4.617733 5.065277 1.207566 6 7 8 9 10 6 O 0.000000 7 C 5.420367 0.000000 8 H 5.369931 1.094790 0.000000 9 H 6.283580 1.096315 1.804180 0.000000 10 H 5.679349 1.094345 1.813394 1.815196 0.000000 11 C 1.445647 5.195697 5.322926 6.123357 5.180501 12 H 1.991209 5.408407 5.386430 6.427847 5.290769 13 H 2.080012 4.256172 4.531720 5.149648 4.207576 14 H 2.104184 6.071152 6.305687 6.948317 5.994020 15 C 3.276531 5.654245 6.152995 6.113638 5.936976 16 H 4.287542 6.379249 6.992684 6.744067 6.591415 17 C 3.444902 4.256787 4.837618 4.656030 4.594712 18 H 4.073693 4.005384 4.769177 4.383054 4.120719 19 H 3.137375 7.334780 7.627490 7.930658 7.613638 20 H 3.461554 4.410111 4.602966 4.709143 5.156172 21 O 5.493317 2.704457 3.071310 2.395875 3.677969 22 O 2.184537 6.312116 6.224572 6.932457 6.876852 11 12 13 14 15 11 C 0.000000 12 H 1.099025 0.000000 13 H 1.095424 1.804440 0.000000 14 H 1.092007 1.805828 1.816152 0.000000 15 C 3.281587 4.377918 3.001291 3.148599 0.000000 16 H 4.131246 5.220800 3.835278 3.786090 1.096875 17 C 3.358702 4.345256 2.657369 3.620184 1.469349 18 H 3.605351 4.504552 2.707990 3.811343 2.171927 19 H 3.487999 4.451107 3.870574 3.004664 2.131277 20 H 4.156826 4.986572 3.735026 4.701529 2.777804 21 O 5.768762 6.365186 4.941516 6.507108 4.839179 22 O 3.512692 4.173554 3.882902 3.868226 3.366985 16 17 18 19 20 16 H 0.000000 17 C 2.172763 0.000000 18 H 2.526903 1.097647 0.000000 19 H 2.484470 3.480445 4.206770 0.000000 20 H 3.655803 2.150318 3.126335 4.003959 0.000000 21 O 5.493222 3.511659 3.750862 6.577909 2.810545 22 O 4.320320 3.773583 4.774779 2.868182 2.775567 21 22 21 O 0.000000 22 O 5.409322 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): 1.4502751 0.5348565 0.4950176 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 415.7344856379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000091 -0.000138 -0.000113 Rot= 1.000000 -0.000005 -0.000037 0.000030 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) = -0.213729499596 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.46D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.00D-07 Max=6.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=1.00D-07 Max=7.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.43D-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 0.000009693 -0.000035577 -0.000013390 2 6 0.000082455 0.000144310 0.000022878 3 6 0.000109658 0.000030164 0.000010357 4 8 0.000328639 -0.000075116 -0.000082627 5 6 -0.000142705 -0.000011225 0.000016728 6 8 -0.000376917 0.000047945 0.000058387 7 6 0.000323815 -0.000269696 -0.000130455 8 1 0.000043326 -0.000046385 -0.000016829 9 1 0.000002417 -0.000022451 -0.000029146 10 1 0.000025044 -0.000013463 -0.000000281 11 6 -0.000354650 0.000082457 0.000044879 12 1 -0.000029511 0.000006665 0.000006328 13 1 -0.000032960 0.000008074 -0.000002254 14 1 -0.000032271 0.000008925 0.000008322 15 6 0.000089263 0.000066814 -0.000000514 16 1 0.000014565 0.000005393 -0.000001530 17 6 0.000079831 0.000139124 0.000021961 18 1 0.000007601 0.000012180 0.000002219 19 1 0.000005416 -0.000011415 -0.000004464 20 1 0.000006591 0.000014759 0.000001551 21 8 0.000054433 -0.000043844 0.000066421 22 8 -0.000213731 -0.000037639 0.000021455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376917 RMS 0.000107810 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 = 0.000000007 at pt 15 Maximum DWI gradient std dev = 0.016049289 at pt 95 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.00292 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492906 -0.641466 -0.164721 2 6 0 0.560965 -1.028863 0.191728 3 6 0 2.009974 -0.726064 0.152263 4 8 0 2.196638 0.372355 -0.666482 5 6 0 -2.098335 0.391576 0.829122 6 8 0 -1.726566 1.650039 0.398661 7 6 0 3.540649 0.916441 -0.747889 8 1 0 3.658538 1.633123 0.071264 9 1 0 4.291187 0.120183 -0.680743 10 1 0 3.553678 1.408790 -1.725147 11 6 0 -1.572352 1.920675 -1.013033 12 1 0 -1.461005 3.013956 -1.027517 13 1 0 -0.659334 1.434951 -1.374004 14 1 0 -2.455827 1.609593 -1.574481 15 6 0 -1.635902 -1.358503 -0.896509 16 1 0 -1.990991 -2.151618 -1.565980 17 6 0 -0.183025 -1.139862 -0.912772 18 1 0 0.259025 -1.057848 -1.914162 19 1 0 -3.573829 -0.814201 -0.196597 20 1 0 0.162593 -1.138014 1.209583 21 8 0 2.925281 -1.272352 0.715248 22 8 0 -2.104119 0.244157 2.027622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.098913 0.000000 3 C 4.514816 1.480834 0.000000 4 O 4.824046 2.318482 1.382646 0.000000 5 C 1.486804 3.081525 4.311085 4.547965 0.000000 6 O 2.481062 3.528758 4.434896 4.261283 1.381027 7 C 6.258670 3.680435 2.418897 1.452248 5.878825 8 H 6.562752 4.086030 2.879252 2.066630 5.937792 9 H 6.846190 3.999509 2.571764 2.109723 6.571099 10 H 6.572645 4.309628 3.235011 2.009112 6.285242 11 C 2.851600 3.834353 4.603933 4.089337 2.451191 12 H 3.895041 4.681806 5.237111 4.526230 3.275694 13 H 3.022558 3.164021 3.758281 3.128302 2.830745 14 H 2.656325 4.379724 5.327318 4.899046 2.718211 15 C 1.335707 2.473692 3.846078 4.211549 2.500885 16 H 2.120379 3.295846 4.581733 4.971496 3.495122 17 C 2.478615 1.336325 2.472806 2.830239 3.007975 18 H 3.287407 2.127624 2.728739 2.712292 3.896612 19 H 1.095102 4.158534 5.595385 5.909907 2.164043 20 H 3.030997 1.098473 2.168051 3.152487 2.756119 21 O 5.525315 2.433793 1.205475 2.268294 5.293235 22 O 2.396215 3.477608 4.624290 5.076528 1.207546 6 7 8 9 10 6 O 0.000000 7 C 5.440248 0.000000 8 H 5.395074 1.094780 0.000000 9 H 6.302295 1.096286 1.804092 0.000000 10 H 5.696467 1.094355 1.813399 1.815271 0.000000 11 C 1.445651 5.217429 5.349822 6.142742 5.200511 12 H 1.991175 5.430866 5.415141 6.448403 5.311337 13 H 2.080286 4.277935 4.557641 5.168838 4.227701 14 H 2.103984 6.092737 6.332022 6.967016 6.014747 15 C 3.276738 5.656337 6.157720 6.112566 5.939386 16 H 4.287462 6.378190 6.994427 6.738731 6.591297 17 C 3.447597 4.256914 4.838944 4.654044 4.595491 18 H 4.077300 4.003382 4.768640 4.378060 4.120045 19 H 3.136749 7.342673 7.639914 7.935109 7.620992 20 H 3.464066 4.411773 4.603977 4.711866 5.157355 21 O 5.502751 2.703750 3.064991 2.398676 3.679530 22 O 2.184620 6.326044 6.242178 6.946262 6.888419 11 12 13 14 15 11 C 0.000000 12 H 1.099032 0.000000 13 H 1.095368 1.804436 0.000000 14 H 1.092028 1.805845 1.816062 0.000000 15 C 3.281864 4.377917 2.997511 3.153017 0.000000 16 H 4.130930 5.220535 3.830619 3.789836 1.096955 17 C 3.362614 4.347483 2.658810 3.628084 1.469327 18 H 3.610758 4.508240 2.710940 3.821132 2.171810 19 H 3.485976 4.450757 3.865133 3.003876 2.131128 20 H 4.160004 4.987940 3.737731 4.707067 2.778277 21 O 5.780231 6.375670 4.954182 6.519570 4.838344 22 O 3.512701 4.173639 3.882841 3.868237 3.367238 16 17 18 19 20 16 H 0.000000 17 C 2.172342 0.000000 18 H 2.525893 1.097687 0.000000 19 H 2.483802 3.480879 4.207157 0.000000 20 H 3.656373 2.150313 3.126261 4.005377 0.000000 21 O 5.490613 3.511348 3.750831 6.578738 2.809779 22 O 4.320475 3.775186 4.776749 2.868330 2.778051 21 22 21 O 0.000000 22 O 5.414516 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): 1.4520402 0.5328961 0.4935213 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 415.5602164342 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000076 -0.000134 -0.000116 Rot= 1.000000 -0.000008 -0.000037 0.000030 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) = -0.213773696463 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=1.46D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.65D-04 Max=3.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.99D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.99D-08 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.43D-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 0.000011241 -0.000032043 -0.000014749 2 6 0.000078840 0.000134721 0.000020778 3 6 0.000104277 0.000028559 0.000012363 4 8 0.000314294 -0.000080769 -0.000083594 5 6 -0.000131886 -0.000010762 0.000014929 6 8 -0.000364064 0.000047236 0.000055874 7 6 0.000308148 -0.000262344 -0.000124829 8 1 0.000040910 -0.000045600 -0.000016519 9 1 0.000001647 -0.000021065 -0.000028100 10 1 0.000024060 -0.000013114 0.000000394 11 6 -0.000350838 0.000082854 0.000042834 12 1 -0.000029100 0.000006653 0.000006184 13 1 -0.000033040 0.000008193 -0.000002640 14 1 -0.000031988 0.000009087 0.000008593 15 6 0.000085971 0.000067008 -0.000003812 16 1 0.000013972 0.000005606 -0.000001849 17 6 0.000076972 0.000135876 0.000018780 18 1 0.000007335 0.000012394 0.000002015 19 1 0.000005368 -0.000010618 -0.000004392 20 1 0.000006181 0.000013274 0.000001399 21 8 0.000048879 -0.000033801 0.000077538 22 8 -0.000187179 -0.000041344 0.000018805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364064 RMS 0.000103753 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 = 0.000000007 at pt 11 Maximum DWI gradient std dev = 0.016647888 at pt 95 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.17794 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492646 -0.642402 -0.165159 2 6 0 0.563308 -1.024764 0.192361 3 6 0 2.013046 -0.725293 0.152732 4 8 0 2.203692 0.370422 -0.668624 5 6 0 -2.102354 0.391208 0.829687 6 8 0 -1.735039 1.651272 0.399969 7 6 0 3.550114 0.908327 -0.751965 8 1 0 3.674810 1.620796 0.069838 9 1 0 4.296695 0.107907 -0.690978 10 1 0 3.562003 1.404867 -1.727127 11 6 0 -1.583399 1.923341 -1.011733 12 1 0 -1.471939 3.016630 -1.025242 13 1 0 -0.671372 1.437868 -1.375366 14 1 0 -2.468199 1.613011 -1.571552 15 6 0 -1.633097 -1.356492 -0.896792 16 1 0 -1.985972 -2.149942 -1.567160 17 6 0 -0.180571 -1.135598 -0.912225 18 1 0 0.261799 -1.053132 -1.913478 19 1 0 -3.573063 -0.818244 -0.198275 20 1 0 0.164721 -1.133292 1.210176 21 8 0 2.926504 -1.273127 0.717302 22 8 0 -2.108268 0.243119 2.028081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100463 0.000000 3 C 4.517653 1.480876 0.000000 4 O 4.830619 2.319203 1.382593 0.000000 5 C 1.486740 3.084949 4.317565 4.559321 0.000000 6 O 2.480783 3.533648 4.444922 4.277391 1.381065 7 C 6.266103 3.680979 2.418630 1.452288 5.892320 8 H 6.573796 4.086006 2.876189 2.067111 5.955240 9 H 6.850883 4.000177 2.573154 2.109520 6.583351 10 H 6.579501 4.310419 3.235849 2.008859 6.296805 11 C 2.850694 3.840510 4.615806 4.107475 2.451035 12 H 3.894881 4.685898 5.247354 4.543111 3.275824 13 H 3.018139 3.169662 3.771001 3.147208 2.829393 14 H 2.658087 4.388540 5.340635 4.917914 2.718932 15 C 1.335678 2.473962 3.846332 4.213697 2.501077 16 H 2.120142 3.295568 4.580371 4.971206 3.495120 17 C 2.479322 1.336319 2.472739 2.830574 3.009758 18 H 3.288204 2.127503 2.728290 2.710556 3.898755 19 H 1.095134 4.159905 5.597898 5.916508 2.163900 20 H 3.032180 1.098452 2.168169 3.154116 2.758351 21 O 5.526639 2.433504 1.205515 2.268149 5.298307 22 O 2.396289 3.480619 4.630333 5.087379 1.207524 6 7 8 9 10 6 O 0.000000 7 C 5.460015 0.000000 8 H 5.419998 1.094770 0.000000 9 H 6.320914 1.096255 1.804000 0.000000 10 H 5.713485 1.094365 1.813404 1.815346 0.000000 11 C 1.445655 5.239341 5.376811 6.162321 5.220706 12 H 1.991143 5.453498 5.443948 6.469122 5.332072 13 H 2.080564 4.299998 4.583816 5.188340 4.248092 14 H 2.103779 6.114606 6.358521 6.986025 6.035799 15 C 3.276985 5.658273 6.162182 6.111403 5.941685 16 H 4.287400 6.376975 6.995904 6.733311 6.591076 17 C 3.450343 4.256915 4.840053 4.652007 4.596182 18 H 4.080834 4.001182 4.767817 4.372974 4.119203 19 H 3.136039 7.350325 7.651958 7.939371 7.628158 20 H 3.466889 4.413513 4.605007 4.714676 5.158636 21 O 5.512059 2.703031 3.058425 2.401652 3.681134 22 O 2.184707 6.339436 6.259129 6.959534 6.899509 11 12 13 14 15 11 C 0.000000 12 H 1.099039 0.000000 13 H 1.095312 1.804434 0.000000 14 H 1.092050 1.805861 1.815972 0.000000 15 C 3.282223 4.377975 2.993726 3.157633 0.000000 16 H 4.130642 5.220285 3.825878 3.793730 1.097032 17 C 3.366740 4.349873 2.660472 3.636318 1.469307 18 H 3.616255 4.511959 2.713937 3.831205 2.171707 19 H 3.483786 4.450264 3.859456 3.002935 2.130988 20 H 4.163629 4.989749 3.740981 4.713010 2.778719 21 O 5.791908 6.386295 4.967239 6.532340 4.837582 22 O 3.512706 4.173734 3.882724 3.868270 3.367406 16 17 18 19 20 16 H 0.000000 17 C 2.171936 0.000000 18 H 2.524956 1.097725 0.000000 19 H 2.483169 3.481299 4.207525 0.000000 20 H 3.656864 2.150306 3.126190 4.006746 0.000000 21 O 5.488168 3.511152 3.751007 6.579481 2.808901 22 O 4.320586 3.776542 4.778428 2.868585 2.780279 21 22 21 O 0.000000 22 O 5.419047 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): 1.4537640 0.5309702 0.4920585 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 415.3883422111 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000061 -0.000131 -0.000118 Rot= 1.000000 -0.000011 -0.000037 0.000030 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) = -0.213816318083 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.46D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.26D-05 Max=7.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.99D-07 Max=6.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.96D-08 Max=7.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=1.44D-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 0.000012660 -0.000028636 -0.000016115 2 6 0.000075272 0.000125449 0.000018817 3 6 0.000099130 0.000026986 0.000014296 4 8 0.000300179 -0.000086066 -0.000084268 5 6 -0.000121506 -0.000010266 0.000013247 6 8 -0.000351448 0.000046430 0.000053495 7 6 0.000292911 -0.000255044 -0.000119477 8 1 0.000038569 -0.000044721 -0.000016206 9 1 0.000000972 -0.000019760 -0.000027044 10 1 0.000023097 -0.000012807 0.000000987 11 6 -0.000346638 0.000083058 0.000040986 12 1 -0.000028677 0.000006626 0.000006051 13 1 -0.000033086 0.000008322 -0.000002958 14 1 -0.000031627 0.000009213 0.000008859 15 6 0.000082761 0.000067080 -0.000006983 16 1 0.000013394 0.000005800 -0.000002157 17 6 0.000074207 0.000132591 0.000015813 18 1 0.000007074 0.000012574 0.000001844 19 1 0.000005300 -0.000009846 -0.000004335 20 1 0.000005781 0.000011854 0.000001243 21 8 0.000043585 -0.000024117 0.000087786 22 8 -0.000161912 -0.000044720 0.000016119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351448 RMS 0.000099906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 11 Maximum DWI gradient std dev = 0.017204082 at pt 95 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.35297 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492331 -0.643263 -0.165657 2 6 0 0.565622 -1.020814 0.192958 3 6 0 2.016057 -0.724550 0.153284 4 8 0 2.210671 0.368305 -0.670864 5 6 0 -2.106192 0.390827 0.830219 6 8 0 -1.743511 1.652539 0.401271 7 6 0 3.559426 0.900153 -0.756011 8 1 0 3.690800 1.608305 0.068466 9 1 0 4.302061 0.095671 -0.701192 10 1 0 3.570240 1.400959 -1.729013 11 6 0 -1.594706 1.926116 -1.010447 12 1 0 -1.483108 3.019409 -1.022942 13 1 0 -0.683757 1.440894 -1.376941 14 1 0 -2.480943 1.616587 -1.568477 15 6 0 -1.630296 -1.354404 -0.897183 16 1 0 -1.980987 -2.148127 -1.568496 17 6 0 -0.178119 -1.131286 -0.911751 18 1 0 0.264584 -1.048180 -1.912845 19 1 0 -3.572243 -0.822131 -0.199991 20 1 0 0.166793 -1.128935 1.210702 21 8 0 2.927647 -1.273701 0.719676 22 8 0 -2.111962 0.241961 2.028495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.101971 0.000000 3 C 4.520386 1.480914 0.000000 4 O 4.837017 2.319920 1.382544 0.000000 5 C 1.486679 3.088272 4.323801 4.570456 0.000000 6 O 2.480493 3.538687 4.454930 4.293517 1.381104 7 C 6.273310 3.681510 2.418360 1.452326 5.905486 8 H 6.584488 4.085890 2.873007 2.067605 5.972239 9 H 6.855405 4.000877 2.574627 2.109303 6.595305 10 H 6.586175 4.311228 3.236714 2.008601 6.308084 11 C 2.849756 3.847025 4.627949 4.125893 2.450873 12 H 3.894694 4.690321 5.257841 4.560297 3.275955 13 H 3.013613 3.175774 3.784143 3.166497 2.827988 14 H 2.659880 4.397738 5.354288 4.937121 2.719682 15 C 1.335649 2.474217 3.846568 4.215682 2.501246 16 H 2.119916 3.295265 4.579024 4.970731 3.495111 17 C 2.480000 1.336315 2.472680 2.830746 3.011437 18 H 3.288952 2.127389 2.727872 2.708543 3.900734 19 H 1.095163 4.161227 5.600306 5.922918 2.163771 20 H 3.033345 1.098434 2.168279 3.155861 2.760599 21 O 5.527877 2.433217 1.205555 2.268004 5.303057 22 O 2.396373 3.483282 4.635850 5.097809 1.207502 6 7 8 9 10 6 O 0.000000 7 C 5.479647 0.000000 8 H 5.444672 1.094760 0.000000 9 H 6.339416 1.096222 1.803905 0.000000 10 H 5.730389 1.094374 1.813411 1.815421 0.000000 11 C 1.445660 5.261408 5.403854 6.182073 5.241069 12 H 1.991112 5.476280 5.472815 6.489988 5.352966 13 H 2.080844 4.322332 4.610203 5.208132 4.268728 14 H 2.103570 6.136729 6.385144 7.005320 6.057152 15 C 3.277271 5.660051 6.166375 6.110154 5.943866 16 H 4.287357 6.375603 6.997113 6.727818 6.590743 17 C 3.453137 4.256788 4.840942 4.649922 4.596779 18 H 4.084294 3.998782 4.766704 4.367805 4.118184 19 H 3.135246 7.357726 7.663607 7.943439 7.635123 20 H 3.470020 4.415327 4.606061 4.717566 5.160013 21 O 5.521230 2.702303 3.051628 2.404799 3.682772 22 O 2.184798 6.352270 6.275400 6.972250 6.910106 11 12 13 14 15 11 C 0.000000 12 H 1.099045 0.000000 13 H 1.095257 1.804435 0.000000 14 H 1.092072 1.805877 1.815884 0.000000 15 C 3.282668 4.378095 2.989949 3.162440 0.000000 16 H 4.130386 5.220051 3.821069 3.797766 1.097105 17 C 3.371078 4.352428 2.662364 3.644872 1.469289 18 H 3.621839 4.515709 2.716990 3.841548 2.171615 19 H 3.481429 4.449625 3.853550 3.001839 2.130857 20 H 4.167699 4.992003 3.744777 4.719347 2.779127 21 O 5.803778 6.397052 4.980669 6.545400 4.836899 22 O 3.512705 4.173841 3.882551 3.868327 3.367488 16 17 18 19 20 16 H 0.000000 17 C 2.171546 0.000000 18 H 2.524093 1.097763 0.000000 19 H 2.482573 3.481703 4.207875 0.000000 20 H 3.657274 2.150297 3.126121 4.008064 0.000000 21 O 5.485894 3.511071 3.751391 6.580142 2.807913 22 O 4.320650 3.777645 4.779811 2.868948 2.782241 21 22 21 O 0.000000 22 O 5.422904 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): 1.4554449 0.5290808 0.4906307 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 415.2190872960 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000045 -0.000127 -0.000120 Rot= 1.000000 -0.000014 -0.000037 0.000030 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) = -0.213857438766 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=1.46D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.26D-05 Max=7.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=5.98D-07 Max=6.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.93D-08 Max=7.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.44D-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 0.000013943 -0.000025373 -0.000017474 2 6 0.000071767 0.000116520 0.000016984 3 6 0.000094215 0.000025445 0.000016154 4 8 0.000286347 -0.000091010 -0.000084669 5 6 -0.000111578 -0.000009734 0.000011693 6 8 -0.000339078 0.000045527 0.000051254 7 6 0.000278124 -0.000247805 -0.000114392 8 1 0.000036309 -0.000043744 -0.000015882 9 1 0.000000396 -0.000018543 -0.000025976 10 1 0.000022156 -0.000012540 0.000001492 11 6 -0.000342058 0.000083067 0.000039337 12 1 -0.000028242 0.000006583 0.000005931 13 1 -0.000033096 0.000008461 -0.000003211 14 1 -0.000031192 0.000009302 0.000009120 15 6 0.000079640 0.000067040 -0.000010017 16 1 0.000012834 0.000005975 -0.000002447 17 6 0.000071530 0.000129272 0.000013058 18 1 0.000006818 0.000012715 0.000001705 19 1 0.000005211 -0.000009105 -0.000004288 20 1 0.000005396 0.000010504 0.000001081 21 8 0.000038527 -0.000014794 0.000097153 22 8 -0.000137971 -0.000047764 0.000013392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342058 RMS 0.000096268 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 = 0.000000008 at pt 11 Maximum DWI gradient std dev = 0.017702502 at pt 95 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.52799 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491963 -0.644047 -0.166215 2 6 0 0.567906 -1.017020 0.193521 3 6 0 2.019003 -0.723836 0.153921 4 8 0 2.217564 0.366006 -0.673200 5 6 0 -2.109844 0.390436 0.830717 6 8 0 -1.751974 1.653835 0.402567 7 6 0 3.568573 0.891927 -0.760027 8 1 0 3.706484 1.595676 0.067136 9 1 0 4.307282 0.083489 -0.711362 10 1 0 3.578382 1.397052 -1.730814 11 6 0 -1.606259 1.928997 -1.009171 12 1 0 -1.494505 3.022291 -1.020617 13 1 0 -0.696471 1.444033 -1.378720 14 1 0 -2.494038 1.620311 -1.565257 15 6 0 -1.627503 -1.352242 -0.897687 16 1 0 -1.976042 -2.146172 -1.569991 17 6 0 -0.175672 -1.126934 -0.911351 18 1 0 0.267377 -1.042996 -1.912263 19 1 0 -3.571371 -0.825855 -0.201749 20 1 0 0.168806 -1.124950 1.211161 21 8 0 2.928709 -1.274069 0.722370 22 8 0 -2.115196 0.240683 2.028861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.103436 0.000000 3 C 4.523015 1.480948 0.000000 4 O 4.843230 2.320632 1.382501 0.000000 5 C 1.486622 3.091488 4.329784 4.581356 0.000000 6 O 2.480194 3.543870 4.464909 4.309641 1.381145 7 C 6.280280 3.682028 2.418089 1.452363 5.918309 8 H 6.594813 4.085686 2.869715 2.068108 5.988768 9 H 6.859753 4.001607 2.576181 2.109074 6.606945 10 H 6.592658 4.312050 3.237600 2.008341 6.319069 11 C 2.848790 3.853891 4.640347 4.144567 2.450705 12 H 3.894479 4.695073 5.268562 4.577773 3.276086 13 H 3.008993 3.182353 3.797689 3.186142 2.826535 14 H 2.661699 4.407302 5.368252 4.956635 2.720457 15 C 1.335620 2.474455 3.846788 4.217500 2.501392 16 H 2.119702 3.294939 4.577695 4.970070 3.495093 17 C 2.480647 1.336313 2.472628 2.830753 3.013011 18 H 3.289651 2.127280 2.727485 2.706251 3.902544 19 H 1.095189 4.162499 5.602606 5.929128 2.163657 20 H 3.034489 1.098418 2.168382 3.157717 2.762857 21 O 5.529032 2.432930 1.205594 2.267860 5.307479 22 O 2.396468 3.485588 4.640829 5.107802 1.207478 6 7 8 9 10 6 O 0.000000 7 C 5.499122 0.000000 8 H 5.469064 1.094751 0.000000 9 H 6.357783 1.096189 1.803808 0.000000 10 H 5.747168 1.094384 1.813418 1.815496 0.000000 11 C 1.445666 5.283604 5.430909 6.201979 5.261581 12 H 1.991083 5.499193 5.501702 6.510985 5.374008 13 H 2.081126 4.344905 4.636756 5.228191 4.289586 14 H 2.103358 6.159074 6.411848 7.024877 6.078777 15 C 3.277599 5.661665 6.170294 6.108822 5.945919 16 H 4.287335 6.374075 6.998050 6.722260 6.590290 17 C 3.455978 4.256532 4.841609 4.647794 4.597276 18 H 4.087679 3.996182 4.765299 4.362564 4.116978 19 H 3.134369 7.364866 7.674848 7.947313 7.641879 20 H 3.473452 4.417215 4.607144 4.720530 5.161485 21 O 5.530252 2.701567 3.044619 2.408114 3.684437 22 O 2.184894 6.364530 6.290973 6.984393 6.920201 11 12 13 14 15 11 C 0.000000 12 H 1.099051 0.000000 13 H 1.095203 1.804438 0.000000 14 H 1.092095 1.805893 1.815796 0.000000 15 C 3.283201 4.378281 2.986196 3.167428 0.000000 16 H 4.130164 5.219837 3.816209 3.801938 1.097176 17 C 3.375627 4.355150 2.664496 3.653733 1.469273 18 H 3.627510 4.519494 2.720108 3.852146 2.171536 19 H 3.478908 4.448836 3.847428 3.000588 2.130736 20 H 4.172209 4.994702 3.749115 4.726066 2.779502 21 O 5.815823 6.407928 4.994456 6.558724 4.836297 22 O 3.512700 4.173957 3.882324 3.868408 3.367482 16 17 18 19 20 16 H 0.000000 17 C 2.171171 0.000000 18 H 2.523306 1.097799 0.000000 19 H 2.482015 3.482091 4.208206 0.000000 20 H 3.657604 2.150286 3.126054 4.009326 0.000000 21 O 5.483800 3.511107 3.751983 6.580724 2.806817 22 O 4.320668 3.778489 4.780894 2.869420 2.783927 21 22 21 O 0.000000 22 O 5.426082 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): 1.4570815 0.5272296 0.4892391 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 415.0526665870 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000030 -0.000123 -0.000122 Rot= 1.000000 -0.000017 -0.000037 0.000030 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) = -0.213897131213 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.46D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.64D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.26D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.97D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.91D-08 Max=7.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.44D-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 0.000015113 -0.000022223 -0.000018793 2 6 0.000068307 0.000107949 0.000015261 3 6 0.000089568 0.000023959 0.000017914 4 8 0.000272828 -0.000095584 -0.000084808 5 6 -0.000102129 -0.000009209 0.000010270 6 8 -0.000326957 0.000044527 0.000049148 7 6 0.000263814 -0.000240654 -0.000109561 8 1 0.000034135 -0.000042674 -0.000015531 9 1 -0.000000076 -0.000017423 -0.000024907 10 1 0.000021237 -0.000012297 0.000001904 11 6 -0.000337122 0.000082893 0.000037883 12 1 -0.000027795 0.000006524 0.000005824 13 1 -0.000033070 0.000008600 -0.000003397 14 1 -0.000030689 0.000009355 0.000009371 15 6 0.000076599 0.000066859 -0.000012896 16 1 0.000012288 0.000006135 -0.000002727 17 6 0.000068956 0.000125914 0.000010518 18 1 0.000006561 0.000012827 0.000001601 19 1 0.000005111 -0.000008387 -0.000004255 20 1 0.000005023 0.000009224 0.000000912 21 8 0.000033693 -0.000005851 0.000105643 22 8 -0.000115395 -0.000050465 0.000010625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337122 RMS 0.000092831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 15 Maximum DWI gradient std dev = 0.018133995 at pt 95 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.70301 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491542 -0.644752 -0.166838 2 6 0 0.570155 -1.013387 0.194049 3 6 0 2.021879 -0.723149 0.154643 4 8 0 2.224360 0.363524 -0.675626 5 6 0 -2.113306 0.390035 0.831179 6 8 0 -1.760418 1.655160 0.403857 7 6 0 3.577545 0.883656 -0.764010 8 1 0 3.721843 1.582937 0.065836 9 1 0 4.312355 0.071377 -0.721468 10 1 0 3.586421 1.393136 -1.732539 11 6 0 -1.618040 1.931980 -1.007904 12 1 0 -1.506121 3.025274 -1.018264 13 1 0 -0.709495 1.447286 -1.380692 14 1 0 -2.507461 1.624171 -1.561893 15 6 0 -1.624721 -1.350007 -0.898305 16 1 0 -1.971141 -2.144078 -1.571645 17 6 0 -0.173231 -1.122547 -0.911025 18 1 0 0.270178 -1.037589 -1.911731 19 1 0 -3.570450 -0.829408 -0.203555 20 1 0 0.170754 -1.121343 1.211555 21 8 0 2.929691 -1.274227 0.725380 22 8 0 -2.117967 0.239287 2.029177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.104854 0.000000 3 C 4.525535 1.480977 0.000000 4 O 4.849249 2.321338 1.382463 0.000000 5 C 1.486568 3.094591 4.335509 4.592005 0.000000 6 O 2.479885 3.549188 4.474845 4.325744 1.381187 7 C 6.287008 3.682532 2.417818 1.452398 5.930774 8 H 6.604763 4.085398 2.866321 2.068621 6.004809 9 H 6.863925 4.002367 2.577813 2.108833 6.618261 10 H 6.598942 4.312882 3.238504 2.008078 6.329751 11 C 2.847796 3.861097 4.652982 4.163472 2.450532 12 H 3.894236 4.700150 5.279505 4.595520 3.276217 13 H 3.004290 3.189392 3.811620 3.206113 2.825038 14 H 2.663540 4.417212 5.382502 4.976427 2.721258 15 C 1.335593 2.474678 3.846992 4.219146 2.501515 16 H 2.119500 3.294591 4.576388 4.969220 3.495069 17 C 2.481264 1.336311 2.472585 2.830593 3.014477 18 H 3.290299 2.127177 2.727129 2.703682 3.904185 19 H 1.095211 4.163718 5.604796 5.935129 2.163558 20 H 3.035610 1.098406 2.168476 3.159681 2.765118 21 O 5.530105 2.432645 1.205633 2.267717 5.311570 22 O 2.396573 3.487533 4.645266 5.117343 1.207454 6 7 8 9 10 6 O 0.000000 7 C 5.518422 0.000000 8 H 5.493146 1.094743 0.000000 9 H 6.375994 1.096154 1.803709 0.000000 10 H 5.763812 1.094393 1.813427 1.815570 0.000000 11 C 1.445673 5.305900 5.457939 6.222015 5.282221 12 H 1.991057 5.522213 5.530571 6.532095 5.395187 13 H 2.081410 4.367686 4.663432 5.248493 4.310640 14 H 2.103143 6.181608 6.438589 7.044670 6.100647 15 C 3.277968 5.663114 6.173935 6.107412 5.947838 16 H 4.287334 6.372391 6.998718 6.716649 6.589709 17 C 3.458863 4.256147 4.842056 4.645629 4.597665 18 H 4.090986 3.993385 4.763604 4.357261 4.115580 19 H 3.133408 7.371739 7.685669 7.950991 7.648417 20 H 3.477179 4.419175 4.608258 4.723560 5.163049 21 O 5.539116 2.700825 3.037415 2.411592 3.686120 22 O 2.184995 6.376203 6.305829 6.995948 6.929785 11 12 13 14 15 11 C 0.000000 12 H 1.099057 0.000000 13 H 1.095150 1.804443 0.000000 14 H 1.092117 1.805908 1.815711 0.000000 15 C 3.283823 4.378532 2.982480 3.172588 0.000000 16 H 4.129980 5.219644 3.811314 3.806237 1.097243 17 C 3.380384 4.358041 2.666872 3.662884 1.469260 18 H 3.633264 4.523315 2.723300 3.862982 2.171470 19 H 3.476226 4.447896 3.841100 2.999180 2.130625 20 H 4.177148 4.997843 3.753990 4.733149 2.779843 21 O 5.828027 6.418912 5.008577 6.572287 4.835780 22 O 3.512690 4.174083 3.882043 3.868513 3.367387 16 17 18 19 20 16 H 0.000000 17 C 2.170812 0.000000 18 H 2.522596 1.097835 0.000000 19 H 2.481495 3.482462 4.208518 0.000000 20 H 3.657856 2.150273 3.125991 4.010532 0.000000 21 O 5.481891 3.511261 3.752781 6.581232 2.805615 22 O 4.320638 3.779071 4.781674 2.870001 2.785330 21 22 21 O 0.000000 22 O 5.428579 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): 1.4586730 0.5254183 0.4878850 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 414.8892801513 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000014 -0.000118 -0.000124 Rot= 1.000000 -0.000020 -0.000036 0.000030 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) = -0.213935466072 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.46D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.97D-07 Max=6.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.88D-08 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.44D-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 0.000016139 -0.000019257 -0.000020086 2 6 0.000064943 0.000099766 0.000013653 3 6 0.000085139 0.000022502 0.000019580 4 8 0.000259692 -0.000099803 -0.000084706 5 6 -0.000093147 -0.000008635 0.000008984 6 8 -0.000315103 0.000043435 0.000047192 7 6 0.000250001 -0.000233588 -0.000104976 8 1 0.000032052 -0.000041518 -0.000015169 9 1 -0.000000458 -0.000016396 -0.000023827 10 1 0.000020341 -0.000012087 0.000002230 11 6 -0.000331847 0.000082527 0.000036621 12 1 -0.000027338 0.000006452 0.000005730 13 1 -0.000033004 0.000008748 -0.000003529 14 1 -0.000030124 0.000009371 0.000009615 15 6 0.000073658 0.000066583 -0.000015618 16 1 0.000011763 0.000006271 -0.000002981 17 6 0.000066469 0.000122534 0.000008179 18 1 0.000006313 0.000012892 0.000001527 19 1 0.000004990 -0.000007707 -0.000004226 20 1 0.000004668 0.000008024 0.000000732 21 8 0.000029062 0.000002720 0.000113247 22 8 -0.000094209 -0.000052835 0.000007828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331847 RMS 0.000089592 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.018494334 at pt 95 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 21.87803 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491070 -0.645376 -0.167527 2 6 0 0.572367 -1.009918 0.194544 3 6 0 2.024684 -0.722491 0.155449 4 8 0 2.231051 0.360861 -0.678141 5 6 0 -2.116575 0.389624 0.831604 6 8 0 -1.768833 1.656510 0.405144 7 6 0 3.586334 0.875350 -0.767961 8 1 0 3.736853 1.570121 0.064554 9 1 0 4.317281 0.059348 -0.731481 10 1 0 3.594352 1.389193 -1.734199 11 6 0 -1.630034 1.935061 -1.006640 12 1 0 -1.517946 3.028353 -1.015881 13 1 0 -0.722806 1.450655 -1.382844 14 1 0 -2.521188 1.628156 -1.558386 15 6 0 -1.621952 -1.347704 -0.899037 16 1 0 -1.966290 -2.141850 -1.573460 17 6 0 -0.170798 -1.118133 -0.910771 18 1 0 0.272985 -1.031968 -1.911246 19 1 0 -3.569482 -0.832786 -0.205410 20 1 0 0.172634 -1.118114 1.211884 21 8 0 2.930593 -1.274171 0.728701 22 8 0 -2.120276 0.237777 2.029441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.106225 0.000000 3 C 4.527946 1.481002 0.000000 4 O 4.855067 2.322036 1.382430 0.000000 5 C 1.486517 3.097575 4.340969 4.602392 0.000000 6 O 2.479569 3.554631 4.484725 4.341806 1.381229 7 C 6.293486 3.683021 2.417547 1.452431 5.942870 8 H 6.614327 4.085030 2.862840 2.069141 6.020346 9 H 6.867920 4.003154 2.579520 2.108580 6.629240 10 H 6.605021 4.313720 3.239420 2.007814 6.340124 11 C 2.846779 3.868631 4.665832 4.182582 2.450355 12 H 3.893965 4.705546 5.290659 4.613519 3.276347 13 H 2.999516 3.196880 3.825913 3.226380 2.823501 14 H 2.665398 4.427446 5.397011 4.996463 2.722081 15 C 1.335566 2.474885 3.847179 4.220620 2.501615 16 H 2.119311 3.294220 4.575104 4.968182 3.495036 17 C 2.481849 1.336311 2.472549 2.830269 3.015833 18 H 3.290898 2.127080 2.726803 2.700842 3.905656 19 H 1.095230 4.164883 5.606877 5.940914 2.163474 20 H 3.036705 1.098396 2.168562 3.161747 2.767375 21 O 5.531098 2.432362 1.205671 2.267575 5.315328 22 O 2.396688 3.489113 4.649156 5.126421 1.207429 6 7 8 9 10 6 O 0.000000 7 C 5.537526 0.000000 8 H 5.516887 1.094735 0.000000 9 H 6.394030 1.096117 1.803608 0.000000 10 H 5.780311 1.094402 1.813437 1.815642 0.000000 11 C 1.445680 5.328268 5.484899 6.242160 5.302973 12 H 1.991032 5.545318 5.559379 6.553300 5.416495 13 H 2.081694 4.390643 4.690181 5.269012 4.331869 14 H 2.102925 6.204298 6.465322 7.064672 6.122732 15 C 3.278379 5.664397 6.177298 6.105929 5.949617 16 H 4.287354 6.370553 6.999119 6.710996 6.588994 17 C 3.461790 4.255632 4.842283 4.643432 4.597943 18 H 4.094216 3.990394 4.761621 4.351913 4.113982 19 H 3.132365 7.378339 7.696063 7.954476 7.654731 20 H 3.481187 4.421202 4.609407 4.726647 5.164703 21 O 5.547809 2.700080 3.030040 2.415225 3.687813 22 O 2.185099 6.387280 6.319959 7.006902 6.938856 11 12 13 14 15 11 C 0.000000 12 H 1.099062 0.000000 13 H 1.095098 1.804450 0.000000 14 H 1.092140 1.805923 1.815626 0.000000 15 C 3.284538 4.378852 2.978817 3.177910 0.000000 16 H 4.129837 5.219474 3.806400 3.810654 1.097307 17 C 3.385343 4.361100 2.669501 3.672307 1.469248 18 H 3.639101 4.527176 2.726578 3.874039 2.171416 19 H 3.473385 4.446803 3.834582 2.997616 2.130524 20 H 4.182504 5.001418 3.759388 4.740577 2.780151 21 O 5.840368 6.429991 5.023010 6.586061 4.835350 22 O 3.512677 4.174218 3.881711 3.868641 3.367203 16 17 18 19 20 16 H 0.000000 17 C 2.170471 0.000000 18 H 2.521961 1.097869 0.000000 19 H 2.481016 3.482817 4.208813 0.000000 20 H 3.658029 2.150259 3.125930 4.011679 0.000000 21 O 5.480171 3.511531 3.753780 6.581669 2.804311 22 O 4.320559 3.779392 4.782150 2.870689 2.786445 21 22 21 O 0.000000 22 O 5.430395 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): 1.4602188 0.5236480 0.4865692 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 414.7291096440 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000001 -0.000114 -0.000126 Rot= 1.000000 -0.000022 -0.000036 0.000030 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) = -0.213972511458 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=1.46D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.87D-08 Max=7.43D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.44D-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 0.000017055 -0.000016420 -0.000021309 2 6 0.000061645 0.000091981 0.000012136 3 6 0.000080993 0.000021104 0.000021150 4 8 0.000246947 -0.000103649 -0.000084384 5 6 -0.000084662 -0.000008085 0.000007840 6 8 -0.000303517 0.000042261 0.000045370 7 6 0.000236705 -0.000226636 -0.000100626 8 1 0.000030064 -0.000040272 -0.000014762 9 1 -0.000000733 -0.000015482 -0.000022751 10 1 0.000019471 -0.000011891 0.000002453 11 6 -0.000326264 0.000081985 0.000035547 12 1 -0.000026869 0.000006366 0.000005648 13 1 -0.000032901 0.000008891 -0.000003600 14 1 -0.000029504 0.000009355 0.000009843 15 6 0.000070801 0.000066174 -0.000018167 16 1 0.000011252 0.000006392 -0.000003221 17 6 0.000064083 0.000119123 0.000006048 18 1 0.000006066 0.000012923 0.000001485 19 1 0.000004861 -0.000007052 -0.000004207 20 1 0.000004330 0.000006901 0.000000543 21 8 0.000024611 0.000010898 0.000119968 22 8 -0.000074433 -0.000054868 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326264 RMS 0.000086539 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.018758915 at pt 95 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.05305 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490549 -0.645920 -0.168284 2 6 0 0.574537 -1.006615 0.195007 3 6 0 2.027413 -0.721861 0.156338 4 8 0 2.237630 0.358022 -0.680739 5 6 0 -2.119651 0.389203 0.831990 6 8 0 -1.777210 1.657883 0.406429 7 6 0 3.594931 0.867016 -0.771877 8 1 0 3.751499 1.557254 0.063279 9 1 0 4.322060 0.047416 -0.741382 10 1 0 3.602172 1.385213 -1.735803 11 6 0 -1.642222 1.938234 -1.005377 12 1 0 -1.529967 3.031523 -1.013466 13 1 0 -0.736383 1.454140 -1.385163 14 1 0 -2.535194 1.632253 -1.554738 15 6 0 -1.619201 -1.345336 -0.899882 16 1 0 -1.961493 -2.139490 -1.575435 17 6 0 -0.168377 -1.113697 -0.910589 18 1 0 0.275796 -1.026147 -1.910807 19 1 0 -3.568471 -0.835984 -0.207317 20 1 0 0.174442 -1.115260 1.212149 21 8 0 2.931416 -1.273901 0.732325 22 8 0 -2.122126 0.236155 2.029651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.107545 0.000000 3 C 4.530246 1.481023 0.000000 4 O 4.860678 2.322724 1.382402 0.000000 5 C 1.486470 3.100436 4.346159 4.612507 0.000000 6 O 2.479245 3.560191 4.494538 4.357810 1.381273 7 C 6.299712 3.683495 2.417277 1.452462 5.954590 8 H 6.623501 4.084589 2.859283 2.069666 6.035367 9 H 6.871739 4.003965 2.581297 2.108317 6.639876 10 H 6.610890 4.314562 3.240343 2.007550 6.350185 11 C 2.845740 3.876478 4.678879 4.201871 2.450174 12 H 3.893666 4.711253 5.302008 4.631750 3.276475 13 H 2.994686 3.204803 3.840543 3.246913 2.821929 14 H 2.667268 4.437979 5.411747 5.016711 2.722925 15 C 1.335540 2.475076 3.847351 4.221919 2.501691 16 H 2.119133 3.293830 4.573847 4.966959 3.494996 17 C 2.482402 1.336312 2.472521 2.829781 3.017079 18 H 3.291448 2.126989 2.726507 2.697737 3.906958 19 H 1.095246 4.165993 5.608849 5.946478 2.163406 20 H 3.037771 1.098389 2.168641 3.163911 2.769619 21 O 5.532012 2.432083 1.205708 2.267435 5.318752 22 O 2.396812 3.490327 4.652500 5.135030 1.207403 6 7 8 9 10 6 O 0.000000 7 C 5.556417 0.000000 8 H 5.540261 1.094727 0.000000 9 H 6.411877 1.096080 1.803506 0.000000 10 H 5.796658 1.094410 1.813448 1.815714 0.000000 11 C 1.445688 5.350683 5.511751 6.262392 5.323816 12 H 1.991010 5.568487 5.588089 6.574584 5.437919 13 H 2.081978 4.413742 4.716959 5.289724 4.353247 14 H 2.102706 6.227109 6.492003 7.084856 6.145003 15 C 3.278832 5.665515 6.180382 6.104380 5.951251 16 H 4.287398 6.368566 6.999256 6.705314 6.588142 17 C 3.464756 4.254992 4.842296 4.641211 4.598105 18 H 4.097369 3.987215 4.759358 4.346533 4.112184 19 H 3.131241 7.384665 7.706022 7.957770 7.660816 20 H 3.485462 4.423294 4.610594 4.729782 5.166442 21 O 5.556322 2.699334 3.022515 2.419004 3.689506 22 O 2.185206 6.397756 6.333355 7.017248 6.947414 11 12 13 14 15 11 C 0.000000 12 H 1.099067 0.000000 13 H 1.095047 1.804459 0.000000 14 H 1.092163 1.805938 1.815544 0.000000 15 C 3.285345 4.379243 2.975220 3.183382 0.000000 16 H 4.129738 5.219330 3.801483 3.815181 1.097368 17 C 3.390500 4.364329 2.672385 3.681983 1.469238 18 H 3.645018 4.531081 2.729952 3.885298 2.171374 19 H 3.470392 4.445558 3.827886 2.995897 2.130433 20 H 4.188259 5.005416 3.765295 4.748328 2.780425 21 O 5.852827 6.441149 5.037729 6.600016 4.835009 22 O 3.512659 4.174362 3.881330 3.868793 3.366929 16 17 18 19 20 16 H 0.000000 17 C 2.170147 0.000000 18 H 2.521402 1.097903 0.000000 19 H 2.480575 3.483154 4.209090 0.000000 20 H 3.658127 2.150243 3.125872 4.012764 0.000000 21 O 5.478646 3.511915 3.754976 6.582039 2.802910 22 O 4.320432 3.779451 4.782327 2.871485 2.787266 21 22 21 O 0.000000 22 O 5.431538 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): 1.4617191 0.5219199 0.4852922 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 414.5723127742 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000016 -0.000110 -0.000128 Rot= 1.000000 -0.000025 -0.000036 0.000029 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) = -0.214008332549 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.46D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.63D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.81D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.86D-08 Max=7.46D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=1.44D-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 0.000017846 -0.000013746 -0.000022472 2 6 0.000058445 0.000084616 0.000010713 3 6 0.000077092 0.000019753 0.000022616 4 8 0.000234647 -0.000107132 -0.000083850 5 6 -0.000076665 -0.000007526 0.000006839 6 8 -0.000292215 0.000041006 0.000043688 7 6 0.000223952 -0.000219803 -0.000096499 8 1 0.000028175 -0.000038956 -0.000014330 9 1 -0.000000924 -0.000014664 -0.000021679 10 1 0.000018627 -0.000011713 0.000002591 11 6 -0.000320396 0.000081277 0.000034648 12 1 -0.000026392 0.000006268 0.000005581 13 1 -0.000032757 0.000009032 -0.000003621 14 1 -0.000028837 0.000009307 0.000010058 15 6 0.000068040 0.000065653 -0.000020535 16 1 0.000010759 0.000006494 -0.000003440 17 6 0.000061789 0.000115689 0.000004111 18 1 0.000005825 0.000012911 0.000001468 19 1 0.000004720 -0.000006433 -0.000004191 20 1 0.000004010 0.000005861 0.000000344 21 8 0.000020333 0.000018681 0.000125815 22 8 -0.000056073 -0.000056576 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320396 RMS 0.000083665 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.018948170 at pt 95 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.22807 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489981 -0.646382 -0.169110 2 6 0 0.576664 -1.003479 0.195438 3 6 0 2.030064 -0.721257 0.157308 4 8 0 2.244091 0.355009 -0.683416 5 6 0 -2.122532 0.388775 0.832337 6 8 0 -1.785540 1.659274 0.407713 7 6 0 3.603332 0.858663 -0.775757 8 1 0 3.765764 1.544369 0.062000 9 1 0 4.326694 0.035590 -0.751144 10 1 0 3.609876 1.381180 -1.737363 11 6 0 -1.654586 1.941495 -1.004109 12 1 0 -1.542174 3.034781 -1.011017 13 1 0 -0.750201 1.457742 -1.387634 14 1 0 -2.549450 1.636451 -1.550952 15 6 0 -1.616468 -1.342907 -0.900841 16 1 0 -1.956755 -2.137002 -1.577567 17 6 0 -0.165968 -1.109249 -0.910477 18 1 0 0.278611 -1.020141 -1.910413 19 1 0 -3.567421 -0.838998 -0.209280 20 1 0 0.176174 -1.112775 1.212351 21 8 0 2.932159 -1.273414 0.736244 22 8 0 -2.123522 0.234425 2.029806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.108813 0.000000 3 C 4.532434 1.481039 0.000000 4 O 4.866080 2.323400 1.382379 0.000000 5 C 1.486427 3.103171 4.351079 4.622342 0.000000 6 O 2.478913 3.565855 4.504271 4.373739 1.381318 7 C 6.305683 3.683954 2.417009 1.452491 5.965927 8 H 6.632280 4.084078 2.855661 2.070196 6.049864 9 H 6.875384 4.004799 2.583140 2.108044 6.650164 10 H 6.616545 4.315402 3.241269 2.007287 6.359932 11 C 2.844682 3.884619 4.692098 4.221311 2.449989 12 H 3.893341 4.717261 5.313538 4.650194 3.276601 13 H 2.989810 3.213144 3.855484 3.267680 2.820328 14 H 2.669147 4.448786 5.426683 5.037137 2.723788 15 C 1.335515 2.475250 3.847509 4.223045 2.501745 16 H 2.118969 3.293423 4.572620 4.965555 3.494949 17 C 2.482922 1.336315 2.472501 2.829133 3.018214 18 H 3.291949 2.126905 2.726241 2.694378 3.908095 19 H 1.095259 4.167047 5.610711 5.951817 2.163352 20 H 3.038806 1.098385 2.168711 3.166165 2.771843 21 O 5.532850 2.431809 1.205744 2.267296 5.321843 22 O 2.396945 3.491176 4.655303 5.143166 1.207376 6 7 8 9 10 6 O 0.000000 7 C 5.575080 0.000000 8 H 5.563245 1.094721 0.000000 9 H 6.429518 1.096042 1.803402 0.000000 10 H 5.812847 1.094418 1.813460 1.815783 0.000000 11 C 1.445696 5.373116 5.538456 6.282689 5.344733 12 H 1.990989 5.591696 5.616662 6.595930 5.459450 13 H 2.082261 4.436952 4.743721 5.310603 4.374751 14 H 2.102486 6.250009 6.518591 7.105196 6.167431 15 C 3.279328 5.666469 6.183191 6.102773 5.952738 16 H 4.287466 6.366434 6.999135 6.699617 6.587148 17 C 3.467759 4.254228 4.842099 4.638972 4.598149 18 H 4.100450 3.983858 4.756823 4.341135 4.110185 19 H 3.130039 7.390713 7.715545 7.960877 7.666669 20 H 3.489989 4.425444 4.611819 4.732956 5.168262 21 O 5.564645 2.698588 3.014864 2.422921 3.691193 22 O 2.185317 6.407629 6.346015 7.026984 6.955462 11 12 13 14 15 11 C 0.000000 12 H 1.099072 0.000000 13 H 1.094998 1.804471 0.000000 14 H 1.092186 1.805952 1.815463 0.000000 15 C 3.286246 4.379705 2.971703 3.188993 0.000000 16 H 4.129685 5.219214 3.796581 3.819809 1.097424 17 C 3.395849 4.367726 2.675527 3.691891 1.469230 18 H 3.651017 4.535037 2.733433 3.896745 2.171344 19 H 3.467251 4.444161 3.821028 2.994026 2.130351 20 H 4.194395 5.009821 3.771691 4.756376 2.780666 21 O 5.865381 6.452373 5.052707 6.614122 4.834757 22 O 3.512638 4.174513 3.880903 3.868968 3.366567 16 17 18 19 20 16 H 0.000000 17 C 2.169839 0.000000 18 H 2.520917 1.097936 0.000000 19 H 2.480175 3.483474 4.209349 0.000000 20 H 3.658151 2.150226 3.125817 4.013788 0.000000 21 O 5.477315 3.512411 3.756362 6.582345 2.801416 22 O 4.320257 3.779251 4.782207 2.872384 2.787792 21 22 21 O 0.000000 22 O 5.432015 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): 1.4631742 0.5202347 0.4840546 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 414.4190208555 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000031 -0.000105 -0.000129 Rot= 1.000000 -0.000027 -0.000036 0.000029 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) = -0.214042991170 A.U. after 10 cycles NFock= 9 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=1.46D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.85D-08 Max=7.49D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.45D-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 0.000018523 -0.000011235 -0.000023557 2 6 0.000055348 0.000077686 0.000009377 3 6 0.000073438 0.000018460 0.000023975 4 8 0.000222818 -0.000110244 -0.000083123 5 6 -0.000069163 -0.000006978 0.000005972 6 8 -0.000281209 0.000039686 0.000042142 7 6 0.000211750 -0.000213109 -0.000092582 8 1 0.000026386 -0.000037575 -0.000013864 9 1 -0.000001028 -0.000013948 -0.000020615 10 1 0.000017811 -0.000011546 0.000002639 11 6 -0.000314279 0.000080409 0.000033918 12 1 -0.000025903 0.000006158 0.000005525 13 1 -0.000032575 0.000009166 -0.000003595 14 1 -0.000028128 0.000009231 0.000010256 15 6 0.000065371 0.000065023 -0.000022717 16 1 0.000010284 0.000006575 -0.000003639 17 6 0.000059589 0.000112234 0.000002365 18 1 0.000005590 0.000012858 0.000001475 19 1 0.000004571 -0.000005844 -0.000004180 20 1 0.000003709 0.000004906 0.000000137 21 8 0.000016220 0.000026057 0.000130801 22 8 -0.000039124 -0.000057969 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314279 RMS 0.000080958 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 = 0.000000007 at pt 15 Maximum DWI gradient std dev = 0.019049121 at pt 95 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.40309 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489366 -0.646763 -0.170007 2 6 0 0.578744 -1.000509 0.195838 3 6 0 2.032636 -0.720679 0.158357 4 8 0 2.250429 0.351827 -0.686167 5 6 0 -2.125222 0.388338 0.832643 6 8 0 -1.793814 1.660681 0.408997 7 6 0 3.611533 0.850299 -0.779601 8 1 0 3.779638 1.531494 0.060705 9 1 0 4.331187 0.023882 -0.760745 10 1 0 3.617464 1.377080 -1.738890 11 6 0 -1.667107 1.944837 -1.002833 12 1 0 -1.554551 3.038120 -1.008530 13 1 0 -0.764237 1.461459 -1.390242 14 1 0 -2.563930 1.640735 -1.547030 15 6 0 -1.613757 -1.340422 -0.901910 16 1 0 -1.952080 -2.134391 -1.579854 17 6 0 -0.163575 -1.104795 -0.910432 18 1 0 0.281427 -1.013967 -1.910060 19 1 0 -3.566333 -0.841827 -0.211301 20 1 0 0.177829 -1.110649 1.212491 21 8 0 2.932823 -1.272711 0.740447 22 8 0 -2.124474 0.232593 2.029904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.110029 0.000000 3 C 4.534511 1.481051 0.000000 4 O 4.871270 2.324065 1.382362 0.000000 5 C 1.486386 3.105777 4.355728 4.631894 0.000000 6 O 2.478576 3.571611 4.513914 4.389578 1.381363 7 C 6.311401 3.684397 2.416745 1.452518 5.976881 8 H 6.640666 4.083506 2.851988 2.070727 6.063832 9 H 6.878858 4.005653 2.585045 2.107762 6.660100 10 H 6.621987 4.316239 3.242194 2.007026 6.369367 11 C 2.843608 3.893035 4.705469 4.240879 2.449802 12 H 3.892989 4.723555 5.325233 4.668829 3.276725 13 H 2.984903 3.221884 3.870708 3.288650 2.818703 14 H 2.671030 4.459838 5.441786 5.057710 2.724666 15 C 1.335491 2.475410 3.847652 4.224001 2.501776 16 H 2.118816 3.292999 4.571424 4.963974 3.494894 17 C 2.483411 1.336319 2.472488 2.828331 3.019241 18 H 3.292403 2.126826 2.726005 2.690776 3.909072 19 H 1.095268 4.168046 5.612466 5.956931 2.163314 20 H 3.039806 1.098383 2.168774 3.168503 2.774039 21 O 5.533613 2.431539 1.205780 2.267160 5.324604 22 O 2.397086 3.491665 4.657572 5.150829 1.207349 6 7 8 9 10 6 O 0.000000 7 C 5.593502 0.000000 8 H 5.585818 1.094714 0.000000 9 H 6.446941 1.096003 1.803297 0.000000 10 H 5.828875 1.094426 1.813474 1.815851 0.000000 11 C 1.445705 5.395543 5.564979 6.303031 5.365707 12 H 1.990971 5.614926 5.645065 6.617321 5.481078 13 H 2.082543 4.460243 4.770425 5.331626 4.396360 14 H 2.102265 6.272965 6.545044 7.125665 6.189988 15 C 3.279866 5.667263 6.185728 6.101115 5.954076 16 H 4.287558 6.364163 6.998766 6.693917 6.586011 17 C 3.470797 4.253346 4.841699 4.636723 4.598076 18 H 4.103462 3.980331 4.754026 4.335736 4.107986 19 H 3.128760 7.396487 7.724631 7.963803 7.672289 20 H 3.494746 4.427649 4.613085 4.736159 5.170158 21 O 5.572769 2.697845 3.007110 2.426964 3.692864 22 O 2.185431 6.416905 6.357942 7.036110 6.963010 11 12 13 14 15 11 C 0.000000 12 H 1.099076 0.000000 13 H 1.094950 1.804484 0.000000 14 H 1.092209 1.805966 1.815384 0.000000 15 C 3.287242 4.380240 2.968280 3.194731 0.000000 16 H 4.129681 5.219129 3.791709 3.824528 1.097478 17 C 3.401382 4.371290 2.678930 3.702012 1.469224 18 H 3.657098 4.539050 2.737034 3.908361 2.171327 19 H 3.463969 4.442615 3.814023 2.992006 2.130280 20 H 4.200886 5.014615 3.778551 4.764694 2.780875 21 O 5.878010 6.463646 5.067916 6.628349 4.834595 22 O 3.512614 4.174670 3.880433 3.869165 3.366117 16 17 18 19 20 16 H 0.000000 17 C 2.169549 0.000000 18 H 2.520504 1.097967 0.000000 19 H 2.479813 3.483777 4.209593 0.000000 20 H 3.658107 2.150208 3.125765 4.014747 0.000000 21 O 5.476181 3.513016 3.757930 6.582591 2.799836 22 O 4.320033 3.778798 4.781798 2.873384 2.788022 21 22 21 O 0.000000 22 O 5.431841 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): 1.4645853 0.5185927 0.4828562 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 414.2693357691 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000045 -0.000101 -0.000131 Rot= 1.000000 -0.000030 -0.000036 0.000029 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) = -0.214076545479 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.46D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.95D-07 Max=6.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.84D-08 Max=7.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.45D-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 0.000019091 -0.000008881 -0.000024554 2 6 0.000052349 0.000071200 0.000008125 3 6 0.000070041 0.000017232 0.000025219 4 8 0.000211485 -0.000112989 -0.000082217 5 6 -0.000062152 -0.000006440 0.000005233 6 8 -0.000270509 0.000038303 0.000040724 7 6 0.000200115 -0.000206566 -0.000088860 8 1 0.000024701 -0.000036142 -0.000013368 9 1 -0.000001056 -0.000013329 -0.000019564 10 1 0.000017024 -0.000011384 0.000002606 11 6 -0.000307940 0.000079394 0.000033342 12 1 -0.000025407 0.000006038 0.000005481 13 1 -0.000032354 0.000009291 -0.000003525 14 1 -0.000027387 0.000009127 0.000010437 15 6 0.000062797 0.000064283 -0.000024708 16 1 0.000009828 0.000006639 -0.000003814 17 6 0.000057480 0.000108762 0.000000801 18 1 0.000005361 0.000012765 0.000001501 19 1 0.000004417 -0.000005289 -0.000004170 20 1 0.000003427 0.000004035 -0.000000076 21 8 0.000012261 0.000033014 0.000134949 22 8 -0.000023574 -0.000059061 -0.000003560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307940 RMS 0.000078408 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 = 0.000000007 at pt 9 Maximum DWI gradient std dev = 0.019074051 at pt 95 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.57812 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488709 -0.647065 -0.170973 2 6 0 0.580776 -0.997701 0.196208 3 6 0 2.035127 -0.720125 0.159482 4 8 0 2.256641 0.348482 -0.688988 5 6 0 -2.127722 0.387895 0.832909 6 8 0 -1.802026 1.662101 0.410285 7 6 0 3.619533 0.841931 -0.783407 8 1 0 3.793111 1.518657 0.059386 9 1 0 4.335542 0.012298 -0.770164 10 1 0 3.624935 1.372901 -1.740396 11 6 0 -1.679766 1.948255 -1.001544 12 1 0 -1.567087 3.041534 -1.006003 13 1 0 -0.778466 1.465289 -1.392973 14 1 0 -2.578607 1.645093 -1.542975 15 6 0 -1.611069 -1.337884 -0.903089 16 1 0 -1.947471 -2.131663 -1.582291 17 6 0 -0.161198 -1.100343 -0.910454 18 1 0 0.284244 -1.007643 -1.909747 19 1 0 -3.565212 -0.844471 -0.213380 20 1 0 0.179404 -1.108868 1.212570 21 8 0 2.933408 -1.271794 0.744922 22 8 0 -2.124995 0.230664 2.029945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.111191 0.000000 3 C 4.536478 1.481058 0.000000 4 O 4.876249 2.324716 1.382349 0.000000 5 C 1.486349 3.108252 4.360106 4.641160 0.000000 6 O 2.478234 3.577446 4.523455 4.405313 1.381408 7 C 6.316867 3.684825 2.416485 1.452543 5.987451 8 H 6.648660 4.082876 2.848275 2.071259 6.077271 9 H 6.882165 4.006524 2.587005 2.107472 6.669685 10 H 6.627216 4.317070 3.243112 2.006769 6.378495 11 C 2.842521 3.901707 4.718968 4.260548 2.449613 12 H 3.892612 4.730122 5.337076 4.687636 3.276845 13 H 2.979976 3.231000 3.886188 3.309793 2.817059 14 H 2.672912 4.471110 5.457028 5.078398 2.725558 15 C 1.335468 2.475554 3.847783 4.224790 2.501786 16 H 2.118676 3.292562 4.570263 4.962224 3.494832 17 C 2.483867 1.336324 2.472483 2.827382 3.020162 18 H 3.292813 2.126753 2.725797 2.686946 3.909893 19 H 1.095274 4.168988 5.614115 5.961821 2.163289 20 H 3.040770 1.098385 2.168830 3.170916 2.776198 21 O 5.534303 2.431274 1.205815 2.267026 5.327040 22 O 2.397235 3.491800 4.659319 5.158024 1.207321 6 7 8 9 10 6 O 0.000000 7 C 5.611674 0.000000 8 H 5.607965 1.094709 0.000000 9 H 6.464136 1.095964 1.803193 0.000000 10 H 5.844739 1.094434 1.813488 1.815916 0.000000 11 C 1.445715 5.417943 5.591288 6.323401 5.386723 12 H 1.990956 5.638158 5.673264 6.638744 5.502796 13 H 2.082822 4.483586 4.797032 5.352771 4.418052 14 H 2.102044 6.295947 6.571327 7.146238 6.212648 15 C 3.280446 5.667902 6.188000 6.099414 5.955265 16 H 4.287675 6.361762 6.998159 6.688226 6.584731 17 C 3.473868 4.252352 4.841106 4.634471 4.597885 18 H 4.106410 3.976647 4.750981 4.330352 4.105592 19 H 3.127408 7.401989 7.733285 7.966553 7.677677 20 H 3.499714 4.429902 4.614391 4.739381 5.172124 21 O 5.580687 2.697108 2.999278 2.431122 3.694513 22 O 2.185548 6.425589 6.369145 7.044632 6.970070 11 12 13 14 15 11 C 0.000000 12 H 1.099080 0.000000 13 H 1.094903 1.804499 0.000000 14 H 1.092232 1.805979 1.815306 0.000000 15 C 3.288331 4.380848 2.964961 3.200584 0.000000 16 H 4.129729 5.219078 3.786883 3.829330 1.097528 17 C 3.407094 4.375020 2.682594 3.712326 1.469219 18 H 3.663263 4.543128 2.740766 3.920133 2.171320 19 H 3.460553 4.440922 3.806886 2.989840 2.130218 20 H 4.207709 5.019775 3.785850 4.773254 2.781053 21 O 5.890690 6.474952 5.083329 6.642667 4.834520 22 O 3.512587 4.174833 3.879923 3.869383 3.365583 16 17 18 19 20 16 H 0.000000 17 C 2.169276 0.000000 18 H 2.520159 1.097998 0.000000 19 H 2.479489 3.484062 4.209821 0.000000 20 H 3.657999 2.150189 3.125716 4.015643 0.000000 21 O 5.475243 3.513724 3.759670 6.582782 2.798174 22 O 4.319763 3.778097 4.781109 2.874481 2.787957 21 22 21 O 0.000000 22 O 5.431032 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): 1.4659538 0.5169940 0.4816969 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 414.1233276350 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000059 -0.000097 -0.000132 Rot= 1.000000 -0.000032 -0.000035 0.000029 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) = -0.214109049695 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=1.46D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.62D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.95D-07 Max=6.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.84D-08 Max=7.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.46D-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 0.000019552 -0.000006692 -0.000025464 2 6 0.000049477 0.000065167 0.000006954 3 6 0.000066873 0.000016066 0.000026348 4 8 0.000200670 -0.000115366 -0.000081139 5 6 -0.000055626 -0.000005918 0.000004613 6 8 -0.000260126 0.000036875 0.000039429 7 6 0.000189055 -0.000200184 -0.000085326 8 1 0.000023117 -0.000034671 -0.000012843 9 1 -0.000001018 -0.000012801 -0.000018530 10 1 0.000016269 -0.000011227 0.000002499 11 6 -0.000301411 0.000078243 0.000032907 12 1 -0.000024902 0.000005907 0.000005448 13 1 -0.000032096 0.000009404 -0.000003418 14 1 -0.000026619 0.000008997 0.000010596 15 6 0.000060315 0.000063442 -0.000026504 16 1 0.000009389 0.000006685 -0.000003968 17 6 0.000055456 0.000105275 -0.000000591 18 1 0.000005141 0.000012630 0.000001542 19 1 0.000004259 -0.000004767 -0.000004162 20 1 0.000003163 0.000003251 -0.000000292 21 8 0.000008455 0.000039549 0.000138278 22 8 -0.000009393 -0.000059865 -0.000006377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301411 RMS 0.000076000 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 = 0.000000006 at pt 26 Maximum DWI gradient std dev = 0.019031896 at pt 190 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.75314 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488011 -0.647289 -0.172009 2 6 0 0.582759 -0.995052 0.196549 3 6 0 2.037537 -0.719592 0.160678 4 8 0 2.262725 0.344980 -0.691874 5 6 0 -2.130037 0.387445 0.833134 6 8 0 -1.810169 1.663529 0.411577 7 6 0 3.627331 0.833565 -0.787175 8 1 0 3.806179 1.505886 0.058032 9 1 0 4.339766 0.000844 -0.779381 10 1 0 3.632291 1.368629 -1.741891 11 6 0 -1.692544 1.951741 -1.000237 12 1 0 -1.579767 3.045019 -1.003434 13 1 0 -0.792866 1.469232 -1.395810 14 1 0 -2.593454 1.649513 -1.538790 15 6 0 -1.608408 -1.335300 -0.904372 16 1 0 -1.942932 -2.128824 -1.584873 17 6 0 -0.158840 -1.095900 -0.910538 18 1 0 0.287060 -1.001190 -1.909471 19 1 0 -3.564061 -0.846929 -0.215518 20 1 0 0.180898 -1.107414 1.212590 21 8 0 2.933916 -1.270664 0.749655 22 8 0 -2.125099 0.228642 2.029926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.112298 0.000000 3 C 4.538336 1.481062 0.000000 4 O 4.881019 2.325353 1.382341 0.000000 5 C 1.486315 3.110595 4.364218 4.650141 0.000000 6 O 2.477887 3.583349 4.532886 4.420932 1.381454 7 C 6.322086 3.685237 2.416230 1.452566 5.997642 8 H 6.656269 4.082195 2.844536 2.071790 6.090185 9 H 6.885311 4.007412 2.589014 2.107175 6.678923 10 H 6.632236 4.317891 3.244021 2.006515 6.387323 11 C 2.841424 3.910612 4.732573 4.280295 2.449422 12 H 3.892211 4.736945 5.349050 4.706594 3.276961 13 H 2.975040 3.240469 3.901895 3.331082 2.815400 14 H 2.674791 4.482572 5.472379 5.099172 2.726462 15 C 1.335446 2.475683 3.847901 4.225419 2.501774 16 H 2.118547 3.292115 4.569138 4.960313 3.494764 17 C 2.484293 1.336331 2.472485 2.826292 3.020980 18 H 3.293181 2.126686 2.725616 2.682903 3.910568 19 H 1.095277 4.169874 5.615660 5.966489 2.163279 20 H 3.041695 1.098389 2.168879 3.173395 2.778311 21 O 5.534922 2.431014 1.205848 2.266894 5.329158 22 O 2.397391 3.491589 4.660555 5.164759 1.207293 6 7 8 9 10 6 O 0.000000 7 C 5.629587 0.000000 8 H 5.629673 1.094704 0.000000 9 H 6.481096 1.095924 1.803088 0.000000 10 H 5.860440 1.094440 1.813504 1.815980 0.000000 11 C 1.445725 5.440293 5.617355 6.343780 5.407767 12 H 1.990943 5.661375 5.701233 6.660185 5.524595 13 H 2.083100 4.506956 4.823507 5.374017 4.439809 14 H 2.101824 6.318929 6.597407 7.166893 6.235387 15 C 3.281068 5.668392 6.190017 6.097677 5.956307 16 H 4.287818 6.359238 6.997324 6.682559 6.583308 17 C 3.476971 4.251252 4.840330 4.632224 4.597578 18 H 4.109302 3.972818 4.747704 4.324997 4.103010 19 H 3.125986 7.407224 7.741512 7.969136 7.682837 20 H 3.504868 4.432196 4.615735 4.742612 5.174153 21 O 5.588393 2.696377 2.991390 2.435384 3.696132 22 O 2.185666 6.433696 6.379638 7.052558 6.976655 11 12 13 14 15 11 C 0.000000 12 H 1.099083 0.000000 13 H 1.094858 1.804516 0.000000 14 H 1.092255 1.805991 1.815231 0.000000 15 C 3.289515 4.381532 2.961759 3.206542 0.000000 16 H 4.129832 5.219062 3.782117 3.834206 1.097574 17 C 3.412977 4.378912 2.686518 3.722813 1.469216 18 H 3.669515 4.547279 2.744644 3.932047 2.171325 19 H 3.457009 4.439087 3.799633 2.987532 2.130165 20 H 4.214834 5.025276 3.793557 4.782026 2.781200 21 O 5.903402 6.486276 5.098917 6.657045 4.834531 22 O 3.512558 4.175001 3.879378 3.869621 3.364965 16 17 18 19 20 16 H 0.000000 17 C 2.169019 0.000000 18 H 2.519879 1.098028 0.000000 19 H 2.479203 3.484332 4.210036 0.000000 20 H 3.657831 2.150169 3.125671 4.016474 0.000000 21 O 5.474496 3.514530 3.761571 6.582919 2.796439 22 O 4.319445 3.777157 4.780152 2.875671 2.787599 21 22 21 O 0.000000 22 O 5.429609 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): 1.4672817 0.5154383 0.4805762 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 413.9810356205 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000072 -0.000092 -0.000132 Rot= 1.000000 -0.000034 -0.000035 0.000028 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) = -0.214140553930 A.U. after 10 cycles NFock= 9 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=1.46D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.74D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.95D-07 Max=6.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=1.46D-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 0.000019917 -0.000004664 -0.000026274 2 6 0.000046717 0.000059590 0.000005864 3 6 0.000063943 0.000014977 0.000027357 4 8 0.000190387 -0.000117381 -0.000079907 5 6 -0.000049578 -0.000005416 0.000004104 6 8 -0.000250070 0.000035405 0.000038249 7 6 0.000178571 -0.000193976 -0.000081958 8 1 0.000021636 -0.000033177 -0.000012296 9 1 -0.000000923 -0.000012353 -0.000017518 10 1 0.000015544 -0.000011072 0.000002327 11 6 -0.000294727 0.000076967 0.000032600 12 1 -0.000024391 0.000005768 0.000005425 13 1 -0.000031800 0.000009504 -0.000003279 14 1 -0.000025831 0.000008847 0.000010735 15 6 0.000057927 0.000062506 -0.000028106 16 1 0.000008968 0.000006712 -0.000004099 17 6 0.000053514 0.000101781 -0.000001824 18 1 0.000004929 0.000012456 0.000001592 19 1 0.000004100 -0.000004276 -0.000004153 20 1 0.000002917 0.000002551 -0.000000506 21 8 0.000004797 0.000045648 0.000140821 22 8 0.000003452 -0.000060397 -0.000009153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294727 RMS 0.000073723 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 = 0.000000006 at pt 9 Maximum DWI gradient std dev = 0.018943727 at pt 190 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 22.92817 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487274 -0.647437 -0.173114 2 6 0 0.584690 -0.992554 0.196860 3 6 0 2.039866 -0.719079 0.161942 4 8 0 2.268681 0.341327 -0.694820 5 6 0 -2.132171 0.386989 0.833318 6 8 0 -1.818236 1.664963 0.412876 7 6 0 3.634930 0.825206 -0.790904 8 1 0 3.818842 1.493203 0.056636 9 1 0 4.343865 -0.010477 -0.788378 10 1 0 3.639535 1.364252 -1.743386 11 6 0 -1.705424 1.955290 -0.998908 12 1 0 -1.592578 3.048567 -1.000818 13 1 0 -0.807413 1.473283 -1.398737 14 1 0 -2.608445 1.653982 -1.534479 15 6 0 -1.605773 -1.332673 -0.905757 16 1 0 -1.938465 -2.125882 -1.587594 17 6 0 -0.156501 -1.091475 -0.910682 18 1 0 0.289875 -0.994630 -1.909230 19 1 0 -3.562883 -0.849205 -0.217717 20 1 0 0.182309 -1.106268 1.212552 21 8 0 2.934348 -1.269326 0.754631 22 8 0 -2.124802 0.226534 2.029849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.113351 0.000000 3 C 4.540087 1.481062 0.000000 4 O 4.885585 2.325975 1.382338 0.000000 5 C 1.486285 3.112805 4.368069 4.658840 0.000000 6 O 2.477537 3.589306 4.542200 4.436429 1.381500 7 C 6.327063 3.685634 2.415980 1.452586 6.007461 8 H 6.663500 4.081469 2.840781 2.072318 6.102582 9 H 6.888304 4.008312 2.591068 2.106871 6.687818 10 H 6.637050 4.318700 3.244916 2.006266 6.395860 11 C 2.840319 3.919729 4.746264 4.300100 2.449231 12 H 3.891788 4.744006 5.361139 4.725686 3.277073 13 H 2.970107 3.250267 3.917801 3.352489 2.813732 14 H 2.676663 4.494197 5.487810 5.120005 2.727374 15 C 1.335425 2.475798 3.848008 4.225893 2.501743 16 H 2.118429 3.291659 4.568050 4.958250 3.494690 17 C 2.484689 1.336338 2.472494 2.825071 3.021698 18 H 3.293509 2.126625 2.725462 2.678665 3.911105 19 H 1.095278 4.170706 5.617105 5.970941 2.163282 20 H 3.042577 1.098395 2.168920 3.175933 2.780369 21 O 5.535471 2.430761 1.205881 2.266765 5.330964 22 O 2.397553 3.491041 4.661300 5.171043 1.207264 6 7 8 9 10 6 O 0.000000 7 C 5.647239 0.000000 8 H 5.650935 1.094700 0.000000 9 H 6.497815 1.095884 1.802984 0.000000 10 H 5.875981 1.094447 1.813521 1.816040 0.000000 11 C 1.445735 5.462577 5.643157 6.364155 5.428827 12 H 1.990932 5.684562 5.728948 6.681634 5.546470 13 H 2.083374 4.530329 4.849820 5.395345 4.461616 14 H 2.101605 6.341885 6.623256 7.187608 6.258182 15 C 3.281731 5.668740 6.191788 6.095915 5.957204 16 H 4.287988 6.356600 6.996274 6.676927 6.581746 17 C 3.480103 4.250054 4.839382 4.629990 4.597160 18 H 4.112146 3.968859 4.744212 4.319687 4.100249 19 H 3.124497 7.412200 7.749323 7.971560 7.687774 20 H 3.510183 4.434526 4.617116 4.745843 5.176239 21 O 5.595883 2.695655 2.983470 2.439737 3.697717 22 O 2.185786 6.441239 6.389438 7.059902 6.982784 11 12 13 14 15 11 C 0.000000 12 H 1.099087 0.000000 13 H 1.094814 1.804534 0.000000 14 H 1.092277 1.806003 1.815157 0.000000 15 C 3.290792 4.382291 2.958682 3.212593 0.000000 16 H 4.129991 5.219086 3.777424 3.839149 1.097617 17 C 3.419024 4.382965 2.690700 3.733455 1.469215 18 H 3.675858 4.551514 2.748679 3.944090 2.171340 19 H 3.453347 4.437113 3.792278 2.985089 2.130121 20 H 4.222231 5.031092 3.801640 4.790978 2.781319 21 O 5.916125 6.497604 5.114653 6.671455 4.834625 22 O 3.512527 4.175173 3.878801 3.869877 3.364268 16 17 18 19 20 16 H 0.000000 17 C 2.168779 0.000000 18 H 2.519659 1.098057 0.000000 19 H 2.478951 3.484585 4.210238 0.000000 20 H 3.657611 2.150148 3.125629 4.017240 0.000000 21 O 5.473939 3.515429 3.763621 6.583006 2.794637 22 O 4.319082 3.775987 4.778938 2.876951 2.786951 21 22 21 O 0.000000 22 O 5.427593 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): 1.4685712 0.5139249 0.4794932 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 413.8424664738 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000084 -0.000088 -0.000133 Rot= 1.000000 -0.000036 -0.000035 0.000028 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) = -0.214171104097 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.46D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.61D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.95D-07 Max=6.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.47D-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 0.000020187 -0.000002790 -0.000026986 2 6 0.000044088 0.000054465 0.000004850 3 6 0.000061231 0.000013967 0.000028250 4 8 0.000180638 -0.000119040 -0.000078534 5 6 -0.000043991 -0.000004934 0.000003692 6 8 -0.000240347 0.000033906 0.000037174 7 6 0.000168669 -0.000187944 -0.000078747 8 1 0.000020255 -0.000031673 -0.000011733 9 1 -0.000000785 -0.000011979 -0.000016531 10 1 0.000014853 -0.000010918 0.000002103 11 6 -0.000287915 0.000075580 0.000032403 12 1 -0.000023875 0.000005621 0.000005410 13 1 -0.000031469 0.000009588 -0.000003110 14 1 -0.000025029 0.000008676 0.000010851 15 6 0.000055630 0.000061479 -0.000029511 16 1 0.000008564 0.000006722 -0.000004209 17 6 0.000051649 0.000098285 -0.000002907 18 1 0.000004726 0.000012242 0.000001647 19 1 0.000003941 -0.000003818 -0.000004144 20 1 0.000002687 0.000001937 -0.000000715 21 8 0.000001289 0.000051307 0.000142610 22 8 0.000015004 -0.000060678 -0.000011863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287915 RMS 0.000071564 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 = 0.000000006 at pt 9 Maximum DWI gradient std dev = 0.018827074 at pt 190 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.10319 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486502 -0.647510 -0.174287 2 6 0 0.586570 -0.990202 0.197144 3 6 0 2.042114 -0.718582 0.163269 4 8 0 2.274511 0.337532 -0.697821 5 6 0 -2.134130 0.386528 0.833462 6 8 0 -1.826225 1.666400 0.414183 7 6 0 3.642335 0.816859 -0.794593 8 1 0 3.831103 1.480630 0.055191 9 1 0 4.347847 -0.021663 -0.797140 10 1 0 3.646670 1.359760 -1.744892 11 6 0 -1.718390 1.958895 -0.997554 12 1 0 -1.605508 3.052172 -0.998153 13 1 0 -0.822086 1.477440 -1.401740 14 1 0 -2.623556 1.658489 -1.530046 15 6 0 -1.603168 -1.330010 -0.907239 16 1 0 -1.934072 -2.122842 -1.590447 17 6 0 -0.154183 -1.087073 -0.910883 18 1 0 0.292689 -0.987985 -1.909020 19 1 0 -3.561681 -0.851300 -0.219977 20 1 0 0.183638 -1.105405 1.212459 21 8 0 2.934703 -1.267783 0.759834 22 8 0 -2.124122 0.224346 2.029711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.114349 0.000000 3 C 4.541735 1.481058 0.000000 4 O 4.889953 2.326582 1.382339 0.000000 5 C 1.486257 3.114883 4.371664 4.667263 0.000000 6 O 2.477184 3.595304 4.551389 4.451794 1.381547 7 C 6.331808 3.686015 2.415737 1.452605 6.016917 8 H 6.670365 4.080705 2.837022 2.072843 6.114472 9 H 6.891150 4.009223 2.593161 2.106563 6.696380 10 H 6.641667 4.319495 3.245795 2.006023 6.404119 11 C 2.839210 3.929035 4.760019 4.319943 2.449040 12 H 3.891344 4.751287 5.373327 4.744894 3.277181 13 H 2.965187 3.260368 3.933880 3.373990 2.812058 14 H 2.678525 4.505957 5.503295 5.140873 2.728294 15 C 1.335404 2.475901 3.848105 4.226221 2.501692 16 H 2.118323 3.291199 4.567003 4.956046 3.494609 17 C 2.485056 1.336347 2.472510 2.823730 3.022323 18 H 3.293801 2.126570 2.725334 2.674251 3.911515 19 H 1.095275 4.171483 5.618452 5.975181 2.163297 20 H 3.043416 1.098404 2.168955 3.178520 2.782364 21 O 5.535953 2.430514 1.205913 2.266639 5.332470 22 O 2.397720 3.490169 4.661571 5.176892 1.207235 6 7 8 9 10 6 O 0.000000 7 C 5.664627 0.000000 8 H 5.671749 1.094696 0.000000 9 H 6.514293 1.095843 1.802880 0.000000 10 H 5.891368 1.094453 1.813539 1.816098 0.000000 11 C 1.445746 5.484779 5.668675 6.384512 5.449894 12 H 1.990923 5.707707 5.756389 6.703082 5.568416 13 H 2.083645 4.553685 4.875944 5.416739 4.483457 14 H 2.101386 6.364795 6.648851 7.208364 6.281014 15 C 3.282436 5.668953 6.193324 6.094134 5.957963 16 H 4.288184 6.353860 6.995025 6.671340 6.580049 17 C 3.483266 4.248767 4.838274 4.627775 4.596634 18 H 4.114952 3.964786 4.740523 4.314436 4.097320 19 H 3.122944 7.416925 7.756730 7.973834 7.692495 20 H 3.515635 4.436884 4.618533 4.749065 5.178374 21 O 5.603154 2.694944 2.975539 2.444168 3.699261 22 O 2.185908 6.448239 6.398568 7.066681 6.988479 11 12 13 14 15 11 C 0.000000 12 H 1.099090 0.000000 13 H 1.094772 1.804554 0.000000 14 H 1.092299 1.806014 1.815085 0.000000 15 C 3.292162 4.383126 2.955739 3.218727 0.000000 16 H 4.130208 5.219151 3.772817 3.844151 1.097658 17 C 3.425227 4.387176 2.695137 3.744232 1.469214 18 H 3.682297 4.555843 2.752886 3.956252 2.171364 19 H 3.449572 4.435005 3.784834 2.982515 2.130086 20 H 4.229870 5.037191 3.810066 4.800081 2.781410 21 O 5.928839 6.508921 5.130509 6.685870 4.834798 22 O 3.512493 4.175347 3.878195 3.870151 3.363494 16 17 18 19 20 16 H 0.000000 17 C 2.168554 0.000000 18 H 2.519495 1.098085 0.000000 19 H 2.478733 3.484822 4.210430 0.000000 20 H 3.657343 2.150126 3.125590 4.017942 0.000000 21 O 5.473565 3.516414 3.765807 6.583045 2.792775 22 O 4.318675 3.774596 4.777481 2.878313 2.786017 21 22 21 O 0.000000 22 O 5.425011 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): 1.4698252 0.5124530 0.4784469 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 413.7075963222 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000096 -0.000084 -0.000133 Rot= 1.000000 -0.000037 -0.000034 0.000028 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) = -0.214200741938 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.46D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.60D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.71D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.95D-07 Max=6.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.70D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.47D-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 0.000020375 -0.000001060 -0.000027592 2 6 0.000041576 0.000049789 0.000003914 3 6 0.000058729 0.000013048 0.000029000 4 8 0.000171428 -0.000120350 -0.000077022 5 6 -0.000038864 -0.000004485 0.000003356 6 8 -0.000230967 0.000032382 0.000036192 7 6 0.000159338 -0.000182099 -0.000075677 8 1 0.000018970 -0.000030173 -0.000011159 9 1 -0.000000613 -0.000011667 -0.000015572 10 1 0.000014195 -0.000010763 0.000001835 11 6 -0.000280990 0.000074098 0.000032310 12 1 -0.000023356 0.000005460 0.000005399 13 1 -0.000031108 0.000009658 -0.000002916 14 1 -0.000024225 0.000008485 0.000010945 15 6 0.000053422 0.000060366 -0.000030723 16 1 0.000008178 0.000006716 -0.000004299 17 6 0.000049858 0.000094789 -0.000003853 18 1 0.000004533 0.000011994 0.000001702 19 1 0.000003786 -0.000003391 -0.000004131 20 1 0.000002473 0.000001403 -0.000000914 21 8 -0.000002059 0.000056517 0.000143694 22 8 0.000025320 -0.000060716 -0.000014489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280990 RMS 0.000069510 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 = 0.000000005 at pt 19 Maximum DWI gradient std dev = 0.018704102 at pt 190 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.27822 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485696 -0.647513 -0.175526 2 6 0 0.588397 -0.987985 0.197401 3 6 0 2.044282 -0.718099 0.164655 4 8 0 2.280216 0.333602 -0.700871 5 6 0 -2.135922 0.386062 0.833565 6 8 0 -1.834131 1.667835 0.415501 7 6 0 3.649550 0.808526 -0.798243 8 1 0 3.842966 1.468185 0.053693 9 1 0 4.351719 -0.032716 -0.805653 10 1 0 3.653704 1.355142 -1.746417 11 6 0 -1.731424 1.962550 -0.996168 12 1 0 -1.618545 3.055830 -0.995437 13 1 0 -0.836866 1.481699 -1.404803 14 1 0 -2.638763 1.663021 -1.525494 15 6 0 -1.600592 -1.327315 -0.908814 16 1 0 -1.929754 -2.119713 -1.593425 17 6 0 -0.151885 -1.082703 -0.911139 18 1 0 0.295502 -0.981279 -1.908840 19 1 0 -3.560458 -0.853220 -0.222297 20 1 0 0.184883 -1.104799 1.212313 21 8 0 2.934982 -1.266042 0.765250 22 8 0 -2.123079 0.222083 2.029513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115292 0.000000 3 C 4.543282 1.481051 0.000000 4 O 4.894129 2.327173 1.382345 0.000000 5 C 1.486232 3.116830 4.375011 4.675417 0.000000 6 O 2.476830 3.601332 4.560449 4.467026 1.381593 7 C 6.336329 3.686382 2.415500 1.452621 6.026024 8 H 6.676877 4.079907 2.833269 2.073362 6.125871 9 H 6.893858 4.010142 2.595286 2.106250 6.704617 10 H 6.646093 4.320275 3.246654 2.005786 6.412113 11 C 2.838099 3.938507 4.773819 4.339808 2.448848 12 H 3.890881 4.758770 5.385597 4.764203 3.277284 13 H 2.960288 3.270744 3.950104 3.395563 2.810384 14 H 2.680375 4.517827 5.518808 5.161755 2.729218 15 C 1.335385 2.475990 3.848192 4.226412 2.501625 16 H 2.118226 3.290737 4.565997 4.953711 3.494523 17 C 2.485395 1.336357 2.472533 2.822278 3.022858 18 H 3.294061 2.126519 2.725230 2.669681 3.911807 19 H 1.095270 4.172207 5.619707 5.979219 2.163324 20 H 3.044208 1.098415 2.168984 3.181147 2.784287 21 O 5.536370 2.430274 1.205944 2.266515 5.333684 22 O 2.397892 3.488983 4.661388 5.182321 1.207206 6 7 8 9 10 6 O 0.000000 7 C 5.681755 0.000000 8 H 5.692117 1.094693 0.000000 9 H 6.530530 1.095803 1.802778 0.000000 10 H 5.906606 1.094459 1.813558 1.816153 0.000000 11 C 1.445757 5.506890 5.693895 6.404843 5.470962 12 H 1.990917 5.730801 5.783545 6.724521 5.590430 13 H 2.083912 4.577008 4.901858 5.438184 4.505323 14 H 2.101170 6.387639 6.674174 7.229144 6.303866 15 C 3.283181 5.669042 6.194640 6.092341 5.958588 16 H 4.288408 6.351026 6.993590 6.665811 6.578223 17 C 3.486458 4.247400 4.837021 4.625586 4.596008 18 H 4.117731 3.960615 4.736656 4.309256 4.094236 19 H 3.121332 7.421410 7.763748 7.975968 7.697008 20 H 3.521197 4.439264 4.619981 4.752270 5.180551 21 O 5.610205 2.694244 2.967616 2.448667 3.700761 22 O 2.186030 6.454717 6.407053 7.072913 6.993761 11 12 13 14 15 11 C 0.000000 12 H 1.099092 0.000000 13 H 1.094731 1.804575 0.000000 14 H 1.092321 1.806024 1.815014 0.000000 15 C 3.293624 4.384037 2.952938 3.224934 0.000000 16 H 4.130486 5.219260 3.768308 3.849205 1.097695 17 C 3.431580 4.391543 2.699826 3.755129 1.469214 18 H 3.688839 4.560277 2.757276 3.968524 2.171397 19 H 3.445693 4.432769 3.777316 2.979817 2.130058 20 H 4.237718 5.043545 3.818800 4.809302 2.781477 21 O 5.941528 6.520215 5.146459 6.700265 4.835047 22 O 3.512459 4.175524 3.877564 3.870440 3.362647 16 17 18 19 20 16 H 0.000000 17 C 2.168345 0.000000 18 H 2.519381 1.098112 0.000000 19 H 2.478546 3.485045 4.210612 0.000000 20 H 3.657034 2.150104 3.125555 4.018579 0.000000 21 O 5.473368 3.517477 3.768117 6.583040 2.790862 22 O 4.318224 3.772997 4.775798 2.879755 2.784802 21 22 21 O 0.000000 22 O 5.421887 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): 1.4710467 0.5110213 0.4774361 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 413.5763738702 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000107 -0.000081 -0.000133 Rot= 1.000000 -0.000039 -0.000034 0.000028 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) = -0.214229505106 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.46D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.60D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.95D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.74D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.48D-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 0.000020481 0.000000506 -0.000028099 2 6 0.000039205 0.000045556 0.000003054 3 6 0.000056423 0.000012200 0.000029649 4 8 0.000162752 -0.000121314 -0.000075391 5 6 -0.000034157 -0.000004052 0.000003107 6 8 -0.000221927 0.000030853 0.000035299 7 6 0.000150574 -0.000176440 -0.000072739 8 1 0.000017779 -0.000028692 -0.000010584 9 1 -0.000000417 -0.000011405 -0.000014645 10 1 0.000013572 -0.000010607 0.000001536 11 6 -0.000274011 0.000072519 0.000032290 12 1 -0.000022831 0.000005298 0.000005396 13 1 -0.000030712 0.000009709 -0.000002703 14 1 -0.000023411 0.000008280 0.000011016 15 6 0.000051299 0.000059180 -0.000031751 16 1 0.000007808 0.000006694 -0.000004366 17 6 0.000048129 0.000091304 -0.000004674 18 1 0.000004352 0.000011710 0.000001751 19 1 0.000003632 -0.000002993 -0.000004116 20 1 0.000002274 0.000000948 -0.000001101 21 8 -0.000005264 0.000061286 0.000144092 22 8 0.000034451 -0.000060539 -0.000017024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274011 RMS 0.000067548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 21 Maximum DWI gradient std dev = 0.018600316 at pt 190 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.45325 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484859 -0.647447 -0.176829 2 6 0 0.590172 -0.985894 0.197631 3 6 0 2.046373 -0.717627 0.166095 4 8 0 2.285802 0.329545 -0.703967 5 6 0 -2.137554 0.385592 0.833630 6 8 0 -1.841952 1.669268 0.416830 7 6 0 3.656584 0.800211 -0.801852 8 1 0 3.854442 1.455883 0.052136 9 1 0 4.355490 -0.043639 -0.813908 10 1 0 3.660642 1.350391 -1.747970 11 6 0 -1.744515 1.966248 -0.994749 12 1 0 -1.631677 3.059533 -0.992667 13 1 0 -0.851732 1.486056 -1.407912 14 1 0 -2.654045 1.667568 -1.520827 15 6 0 -1.598046 -1.324593 -0.910476 16 1 0 -1.925512 -2.116501 -1.596520 17 6 0 -0.149609 -1.078371 -0.911445 18 1 0 0.298313 -0.974536 -1.908688 19 1 0 -3.559217 -0.854968 -0.224678 20 1 0 0.186046 -1.104424 1.212115 21 8 0 2.935188 -1.264107 0.770860 22 8 0 -2.121693 0.219753 2.029256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.116181 0.000000 3 C 4.544731 1.481041 0.000000 4 O 4.898121 2.327749 1.382354 0.000000 5 C 1.486209 3.118647 4.378120 4.683313 0.000000 6 O 2.476474 3.607376 4.569377 4.482120 1.381639 7 C 6.340638 3.686735 2.415271 1.452636 6.034794 8 H 6.683050 4.079081 2.829531 2.073876 6.136797 9 H 6.896435 4.011068 2.597438 2.105934 6.712543 10 H 6.650339 4.321038 3.247492 2.005555 6.419857 11 C 2.836988 3.948123 4.787648 4.359680 2.448658 12 H 3.890399 4.766435 5.397936 4.783600 3.277382 13 H 2.955419 3.281370 3.966450 3.417189 2.808713 14 H 2.682210 4.529780 5.534328 5.182631 2.730146 15 C 1.335366 2.476068 3.848272 4.226475 2.501541 16 H 2.118139 3.290276 4.565033 4.951258 3.494432 17 C 2.485709 1.336368 2.472562 2.820727 3.023309 18 H 3.294293 2.126473 2.725150 2.664975 3.911994 19 H 1.095263 4.172879 5.620872 5.983063 2.163361 20 H 3.044951 1.098429 2.169006 3.183805 2.786129 21 O 5.536722 2.430040 1.205974 2.266394 5.334619 22 O 2.398069 3.487499 4.660775 5.187348 1.207176 6 7 8 9 10 6 O 0.000000 7 C 5.698627 0.000000 8 H 5.712044 1.094691 0.000000 9 H 6.546530 1.095763 1.802677 0.000000 10 H 5.921704 1.094465 1.813579 1.816206 0.000000 11 C 1.445769 5.528899 5.718808 6.425138 5.492025 12 H 1.990913 5.753838 5.810405 6.745946 5.612511 13 H 2.084175 4.600283 4.927548 5.459667 4.527203 14 H 2.100956 6.410404 6.699211 7.249934 6.326726 15 C 3.283966 5.669014 6.195748 6.090546 5.959087 16 H 4.288660 6.348110 6.991985 6.660347 6.576274 17 C 3.489679 4.245961 4.835634 4.623429 4.595287 18 H 4.120494 3.956362 4.732634 4.304160 4.091011 19 H 3.119663 7.425668 7.770393 7.977972 7.701324 20 H 3.526843 4.441659 4.621456 4.755449 5.182763 21 O 5.617036 2.693556 2.959719 2.453220 3.702213 22 O 2.186153 6.460696 6.414921 7.078619 6.998655 11 12 13 14 15 11 C 0.000000 12 H 1.099094 0.000000 13 H 1.094691 1.804597 0.000000 14 H 1.092343 1.806033 1.814946 0.000000 15 C 3.295177 4.385025 2.950284 3.231206 0.000000 16 H 4.130826 5.219416 3.763906 3.854305 1.097729 17 C 3.438076 4.396063 2.704763 3.766129 1.469216 18 H 3.695489 4.564829 2.761864 3.980900 2.171438 19 H 3.441717 4.430410 3.769736 2.977000 2.130038 20 H 4.245744 5.050120 3.827808 4.818613 2.781519 21 O 5.954174 6.531473 5.162481 6.714617 4.835365 22 O 3.512423 4.175702 3.876912 3.870744 3.361730 16 17 18 19 20 16 H 0.000000 17 C 2.168149 0.000000 18 H 2.519311 1.098138 0.000000 19 H 2.478389 3.485253 4.210787 0.000000 20 H 3.656693 2.150082 3.125522 4.019154 0.000000 21 O 5.473341 3.518611 3.770536 6.582993 2.788904 22 O 4.317732 3.771202 4.773903 2.881270 2.783311 21 22 21 O 0.000000 22 O 5.418251 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): 1.4722390 0.5096283 0.4764593 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 413.4487220815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000117 -0.000077 -0.000133 Rot= 1.000000 -0.000040 -0.000033 0.000028 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) = -0.214257427339 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=1.46D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.59D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.25D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.95D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.48D-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 0.000020514 0.000001932 -0.000028509 2 6 0.000036964 0.000041745 0.000002269 3 6 0.000054296 0.000011435 0.000030174 4 8 0.000154600 -0.000121945 -0.000073649 5 6 -0.000029865 -0.000003645 0.000002923 6 8 -0.000213230 0.000029318 0.000034482 7 6 0.000142361 -0.000170968 -0.000069918 8 1 0.000016675 -0.000027241 -0.000010013 9 1 -0.000000208 -0.000011185 -0.000013752 10 1 0.000012982 -0.000010452 0.000001218 11 6 -0.000266988 0.000070861 0.000032335 12 1 -0.000022305 0.000005131 0.000005399 13 1 -0.000030286 0.000009743 -0.000002473 14 1 -0.000022598 0.000008062 0.000011063 15 6 0.000049261 0.000057924 -0.000032593 16 1 0.000007455 0.000006657 -0.000004413 17 6 0.000046461 0.000087838 -0.000005383 18 1 0.000004182 0.000011396 0.000001792 19 1 0.000003484 -0.000002625 -0.000004098 20 1 0.000002087 0.000000568 -0.000001270 21 8 -0.000008309 0.000065609 0.000143861 22 8 0.000042466 -0.000060157 -0.000019447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266988 RMS 0.000065668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 21 Maximum DWI gradient std dev = 0.018535808 at pt 190 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.62827 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483993 -0.647315 -0.178194 2 6 0 0.591896 -0.983918 0.197836 3 6 0 2.048387 -0.717161 0.167584 4 8 0 2.291273 0.325368 -0.707103 5 6 0 -2.139033 0.385118 0.833657 6 8 0 -1.849689 1.670694 0.418174 7 6 0 3.663445 0.791915 -0.805421 8 1 0 3.865543 1.443736 0.050518 9 1 0 4.359168 -0.054435 -0.821897 10 1 0 3.667491 1.345498 -1.749557 11 6 0 -1.757648 1.969984 -0.993292 12 1 0 -1.644895 3.063276 -0.989840 13 1 0 -0.866670 1.490508 -1.411053 14 1 0 -2.669384 1.672121 -1.516050 15 6 0 -1.595530 -1.321848 -0.912219 16 1 0 -1.921346 -2.113214 -1.599724 17 6 0 -0.147354 -1.074082 -0.911799 18 1 0 0.301122 -0.967778 -1.908561 19 1 0 -3.557961 -0.856550 -0.227117 20 1 0 0.187127 -1.104250 1.211869 21 8 0 2.935321 -1.261985 0.776649 22 8 0 -2.119985 0.217359 2.028938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.117016 0.000000 3 C 4.546087 1.481027 0.000000 4 O 4.901941 2.328310 1.382367 0.000000 5 C 1.486189 3.120336 4.381000 4.690961 0.000000 6 O 2.476119 3.613427 4.578171 4.497079 1.381685 7 C 6.344745 3.687075 2.415049 1.452649 6.043245 8 H 6.688902 4.078232 2.825816 2.074383 6.147269 9 H 6.898892 4.011999 2.599613 2.105616 6.720169 10 H 6.654416 4.321783 3.248306 2.005332 6.427367 11 C 2.835880 3.957863 4.801488 4.379547 2.448468 12 H 3.889903 4.774263 5.410330 4.803072 3.277475 13 H 2.950587 3.292221 3.982895 3.438851 2.807048 14 H 2.684029 4.541794 5.549833 5.203484 2.731075 15 C 1.335348 2.476136 3.848344 4.226420 2.501442 16 H 2.118060 3.289819 4.564112 4.948698 3.494337 17 C 2.485998 1.336379 2.472598 2.819089 3.023684 18 H 3.294500 2.126432 2.725091 2.660155 3.912089 19 H 1.095253 4.173502 5.621953 5.986723 2.163409 20 H 3.045644 1.098445 2.169022 3.186486 2.787881 21 O 5.537012 2.429812 1.206003 2.266276 5.335285 22 O 2.398248 3.485729 4.659753 5.191992 1.207147 6 7 8 9 10 6 O 0.000000 7 C 5.715250 0.000000 8 H 5.731541 1.094690 0.000000 9 H 6.562298 1.095723 1.802578 0.000000 10 H 5.936673 1.094470 1.813600 1.816255 0.000000 11 C 1.445781 5.550801 5.743410 6.445393 5.513081 12 H 1.990911 5.776812 5.836967 6.767355 5.634659 13 H 2.084434 4.623501 4.953000 5.481180 4.549091 14 H 2.100743 6.433076 6.723954 7.270721 6.349582 15 C 3.284791 5.668881 6.196663 6.088754 5.959468 16 H 4.288940 6.345122 6.990227 6.654956 6.574210 17 C 3.492931 4.244461 4.834129 4.621310 4.594481 18 H 4.123253 3.952043 4.728476 4.299159 4.087660 19 H 3.117941 7.429709 7.776684 7.979855 7.705453 20 H 3.532547 4.444062 4.622955 4.758597 5.185002 21 O 5.623649 2.692882 2.951865 2.457817 3.703614 22 O 2.186276 6.466202 6.422204 7.083824 7.003186 11 12 13 14 15 11 C 0.000000 12 H 1.099097 0.000000 13 H 1.094653 1.804620 0.000000 14 H 1.092364 1.806042 1.814879 0.000000 15 C 3.296819 4.386089 2.947782 3.237534 0.000000 16 H 4.131230 5.219620 3.759621 3.859445 1.097761 17 C 3.444709 4.400733 2.709942 3.777218 1.469218 18 H 3.702256 4.569511 2.766662 3.993374 2.171486 19 H 3.437651 4.427935 3.762105 2.974070 2.130024 20 H 4.253916 5.056887 3.837053 4.827984 2.781540 21 O 5.966764 6.542686 5.178551 6.728905 4.835749 22 O 3.512386 4.175880 3.876241 3.871061 3.360747 16 17 18 19 20 16 H 0.000000 17 C 2.167967 0.000000 18 H 2.519279 1.098164 0.000000 19 H 2.478258 3.485448 4.210956 0.000000 20 H 3.656326 2.150060 3.125492 4.019667 0.000000 21 O 5.473477 3.519808 3.773050 6.582905 2.786910 22 O 4.317200 3.769222 4.771814 2.882853 2.781550 21 22 21 O 0.000000 22 O 5.414131 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): 1.4734057 0.5082724 0.4755149 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 413.3245411985 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000127 -0.000074 -0.000132 Rot= 1.000000 -0.000041 -0.000033 0.000027 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) = -0.214284538724 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.46D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.59D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=7.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.24D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.96D-07 Max=6.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.49D-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 0.000020483 0.000003219 -0.000028818 2 6 0.000034853 0.000038345 0.000001558 3 6 0.000052341 0.000010760 0.000030579 4 8 0.000146954 -0.000122261 -0.000071802 5 6 -0.000025962 -0.000003260 0.000002793 6 8 -0.000204875 0.000027790 0.000033732 7 6 0.000134681 -0.000165683 -0.000067204 8 1 0.000015656 -0.000025829 -0.000009453 9 1 0.000000005 -0.000010995 -0.000012894 10 1 0.000012426 -0.000010297 0.000000890 11 6 -0.000259943 0.000069133 0.000032430 12 1 -0.000021778 0.000004958 0.000005403 13 1 -0.000029833 0.000009759 -0.000002230 14 1 -0.000021789 0.000007832 0.000011087 15 6 0.000047303 0.000056608 -0.000033262 16 1 0.000007117 0.000006606 -0.000004440 17 6 0.000044848 0.000084392 -0.000005991 18 1 0.000004023 0.000011053 0.000001821 19 1 0.000003340 -0.000002285 -0.000004075 20 1 0.000001913 0.000000258 -0.000001420 21 8 -0.000011193 0.000069487 0.000143047 22 8 0.000049429 -0.000059589 -0.000021750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259943 RMS 0.000063859 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.018529893 at pt 190 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.80330 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483101 -0.647122 -0.179618 2 6 0 0.593567 -0.982047 0.198016 3 6 0 2.050328 -0.716700 0.169117 4 8 0 2.296634 0.321079 -0.710274 5 6 0 -2.140368 0.384640 0.833646 6 8 0 -1.857341 1.672112 0.419533 7 6 0 3.670142 0.783637 -0.808950 8 1 0 3.876283 1.431752 0.048836 9 1 0 4.362762 -0.065111 -0.829614 10 1 0 3.674261 1.340458 -1.751186 11 6 0 -1.770814 1.973752 -0.991794 12 1 0 -1.658190 3.067054 -0.986953 13 1 0 -0.881662 1.495050 -1.414213 14 1 0 -2.684761 1.676668 -1.511166 15 6 0 -1.593045 -1.319086 -0.914039 16 1 0 -1.917256 -2.109859 -1.603029 17 6 0 -0.145121 -1.069842 -0.912198 18 1 0 0.303931 -0.961028 -1.908457 19 1 0 -3.556692 -0.857973 -0.229615 20 1 0 0.188127 -1.104249 1.211577 21 8 0 2.935382 -1.259685 0.782599 22 8 0 -2.117977 0.214910 2.028561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.117799 0.000000 3 C 4.547354 1.481011 0.000000 4 O 4.905596 2.328855 1.382383 0.000000 5 C 1.486171 3.121901 4.383661 4.698374 0.000000 6 O 2.475763 3.619472 4.586829 4.511902 1.381730 7 C 6.348663 3.687402 2.414835 1.452660 6.051392 8 H 6.694451 4.077365 2.822132 2.074882 6.157309 9 H 6.901237 4.012932 2.601804 2.105296 6.727512 10 H 6.658333 4.322510 3.249096 2.005115 6.434660 11 C 2.834777 3.967706 4.815326 4.399399 2.448280 12 H 3.889392 4.782236 5.422767 4.822610 3.277563 13 H 2.945799 3.303271 3.999417 3.460535 2.805392 14 H 2.685831 4.553845 5.565305 5.224303 2.732003 15 C 1.335332 2.476193 3.848410 4.226259 2.501330 16 H 2.117990 3.289371 4.563235 4.946043 3.494237 17 C 2.486265 1.336392 2.472640 2.817375 3.023987 18 H 3.294688 2.126395 2.725052 2.655241 3.912103 19 H 1.095242 4.174076 5.622954 5.990210 2.163466 20 H 3.046285 1.098463 2.169033 3.189181 2.789536 21 O 5.537242 2.429591 1.206032 2.266160 5.335696 22 O 2.398431 3.483687 4.658346 5.196275 1.207118 6 7 8 9 10 6 O 0.000000 7 C 5.731634 0.000000 8 H 5.750620 1.094689 0.000000 9 H 6.577841 1.095684 1.802481 0.000000 10 H 5.951523 1.094474 1.813622 1.816302 0.000000 11 C 1.445793 5.572594 5.767701 6.465602 5.534128 12 H 1.990911 5.799724 5.863230 6.788747 5.656874 13 H 2.084688 4.646652 4.978209 5.502712 4.570983 14 H 2.100534 6.455649 6.748398 7.291494 6.372425 15 C 3.285656 5.668652 6.197401 6.086971 5.959740 16 H 4.289248 6.342074 6.988331 6.649646 6.572039 17 C 3.496214 4.242909 4.832520 4.619233 4.593596 18 H 4.126022 3.947676 4.724202 4.294261 4.084201 19 H 3.116170 7.433548 7.782640 7.981627 7.709407 20 H 3.538284 4.446467 4.624474 4.761706 5.187262 21 O 5.630048 2.692223 2.944068 2.462448 3.704963 22 O 2.186399 6.471262 6.428932 7.088551 7.007379 11 12 13 14 15 11 C 0.000000 12 H 1.099098 0.000000 13 H 1.094616 1.804645 0.000000 14 H 1.092385 1.806050 1.814814 0.000000 15 C 3.298549 4.387230 2.945437 3.243909 0.000000 16 H 4.131698 5.219874 3.755460 3.864620 1.097790 17 C 3.451474 4.405550 2.715360 3.788383 1.469220 18 H 3.709146 4.574334 2.771683 4.005941 2.171541 19 H 3.433503 4.425348 3.754434 2.971034 2.130017 20 H 4.262203 5.063812 3.846502 4.837387 2.781542 21 O 5.979285 6.553845 5.194648 6.743109 4.836192 22 O 3.512349 4.176058 3.875556 3.871389 3.359702 16 17 18 19 20 16 H 0.000000 17 C 2.167798 0.000000 18 H 2.519280 1.098189 0.000000 19 H 2.478151 3.485631 4.211121 0.000000 20 H 3.655941 2.150037 3.125465 4.020119 0.000000 21 O 5.473766 3.521062 3.775646 6.582778 2.784886 22 O 4.316629 3.767069 4.769547 2.884500 2.779525 21 22 21 O 0.000000 22 O 5.409555 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): 1.4745503 0.5069519 0.4746012 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 413.2037133484 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000136 -0.000071 -0.000131 Rot= 1.000000 -0.000042 -0.000033 0.000027 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) = -0.214310865999 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.46D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.58D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.26D-05 Max=7.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.24D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.96D-07 Max=6.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 37 RMS=9.83D-08 Max=7.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.49D-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 0.000020391 0.000004374 -0.000029030 2 6 0.000032873 0.000035328 0.000000919 3 6 0.000050538 0.000010165 0.000030870 4 8 0.000139794 -0.000122269 -0.000069864 5 6 -0.000022424 -0.000002896 0.000002707 6 8 -0.000196858 0.000026270 0.000033036 7 6 0.000127514 -0.000160579 -0.000064587 8 1 0.000014715 -0.000024467 -0.000008907 9 1 0.000000217 -0.000010828 -0.000012074 10 1 0.000011904 -0.000010143 0.000000561 11 6 -0.000252902 0.000067345 0.000032559 12 1 -0.000021252 0.000004780 0.000005411 13 1 -0.000029355 0.000009760 -0.000001977 14 1 -0.000020986 0.000007591 0.000011088 15 6 0.000045424 0.000055239 -0.000033762 16 1 0.000006795 0.000006541 -0.000004449 17 6 0.000043283 0.000080982 -0.000006509 18 1 0.000003877 0.000010686 0.000001835 19 1 0.000003202 -0.000001971 -0.000004049 20 1 0.000001750 0.000000013 -0.000001547 21 8 -0.000013911 0.000072928 0.000141692 22 8 0.000055412 -0.000058851 -0.000023923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252902 RMS 0.000062110 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 = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.018598178 at pt 190 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17503 NET REACTION COORDINATE UP TO THIS POINT = 23.97833 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001482 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785999 -0.877247 0.189170 2 6 0 0.211583 -1.387830 -0.128957 3 6 0 1.483439 -0.698332 0.219986 4 8 0 1.694032 0.355189 -0.649711 5 6 0 -1.415945 0.379533 0.891154 6 8 0 -1.294827 1.597972 0.262572 7 6 0 2.863174 1.183003 -0.399768 8 1 0 2.619080 1.877467 0.411654 9 1 0 3.725653 0.561964 -0.132784 10 1 0 3.007814 1.699353 -1.353268 11 6 0 -1.223529 1.728752 -1.172036 12 1 0 -1.279187 2.818772 -1.302216 13 1 0 -0.252749 1.344694 -1.514092 14 1 0 -2.066432 1.235557 -1.660671 15 6 0 -1.704883 -1.218255 -1.194398 16 1 0 -2.531092 -1.501683 -1.822573 17 6 0 -0.347385 -1.269708 -1.438635 18 1 0 0.204243 -1.156549 -2.356482 19 1 0 -2.479735 -1.464839 0.813444 20 1 0 0.016866 -2.256712 0.512541 21 8 0 2.267132 -0.967481 1.097145 22 8 0 -1.286989 0.435914 2.095385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.086200 0.000000 3 C 3.274475 1.488216 0.000000 4 O 3.785926 2.346690 1.382255 0.000000 5 C 1.486344 2.610181 3.165231 3.470852 0.000000 6 O 2.524548 3.367131 3.604662 3.363041 1.376364 7 C 5.119208 3.703168 2.413956 1.454181 4.541245 8 H 5.200257 4.092733 2.821552 2.073534 4.330722 9 H 5.705549 4.018756 2.596212 2.106527 5.245738 10 H 5.656732 4.341491 3.247728 2.006936 5.133127 11 C 2.993407 3.586173 3.893088 3.266751 2.472684 12 H 4.017668 4.614589 4.724322 3.915997 3.283209 13 H 3.192019 3.098530 3.193013 2.348665 2.840734 14 H 2.822145 3.797060 4.458519 3.992265 2.769066 15 C 1.427280 2.199264 3.526500 3.784842 2.643094 16 H 2.234322 3.225456 4.575356 4.761854 3.485232 17 C 2.207574 1.428865 2.535628 2.725816 3.047906 18 H 3.243365 2.239512 2.912815 2.723580 3.941028 19 H 1.102838 2.852585 4.080009 4.782641 2.130587 20 H 2.292993 1.097448 2.159855 3.314475 3.024250 21 O 4.154567 2.430083 1.206658 2.264819 3.927077 22 O 2.367923 3.243371 3.532550 4.053216 1.212428 6 7 8 9 10 6 O 0.000000 7 C 4.230824 0.000000 8 H 3.926705 1.095568 0.000000 9 H 5.141483 1.095828 1.803182 0.000000 10 H 4.597166 1.093938 1.815982 1.816185 0.000000 11 C 1.442319 4.194685 4.158826 5.189975 4.235324 12 H 1.984732 4.544151 4.361180 5.613303 4.431036 13 H 2.075238 3.313131 3.498535 4.283498 3.283735 14 H 2.103707 5.088582 5.163391 6.027970 5.104662 15 C 3.197193 5.221554 5.555138 5.812652 5.545014 16 H 3.934976 6.191124 6.552457 6.801536 6.414542 17 C 3.466314 4.171657 4.704061 4.652946 4.481068 18 H 4.085833 4.046251 4.764375 4.505380 4.125848 19 H 3.329907 6.085198 6.109858 6.596221 6.694770 20 H 4.079413 4.556909 4.886014 4.702816 5.298817 21 O 4.468290 2.687117 2.947456 2.445243 3.696639 22 O 2.170172 4.899774 4.491147 5.487004 5.651090 11 12 13 14 15 11 C 0.000000 12 H 1.099177 0.000000 13 H 1.098598 1.808693 0.000000 14 H 1.092013 1.804111 1.822867 0.000000 15 C 2.986143 4.060841 2.963040 2.523752 0.000000 16 H 3.545226 4.528175 3.658944 2.781115 1.075898 17 C 3.135197 4.195537 2.617202 3.046437 1.380253 18 H 3.430219 4.372095 2.678559 3.370800 2.235846 19 H 3.964745 4.926121 4.274386 3.685676 2.166248 20 H 4.501145 5.543793 4.141263 4.610741 2.637509 21 O 4.960198 5.715682 4.302849 5.589160 4.592490 22 O 3.514470 4.149912 3.863141 3.918536 3.705886 16 17 18 19 20 16 H 0.000000 17 C 2.229304 0.000000 18 H 2.808244 1.076820 0.000000 19 H 2.636775 3.107547 4.164999 0.000000 20 H 3.537644 2.216742 3.078435 2.636404 0.000000 21 O 5.642081 3.654753 4.027257 4.781276 2.658491 22 O 4.544499 4.035009 4.957705 2.584353 3.384623 21 22 21 O 0.000000 22 O 3.949402 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): 1.2444311 0.7670872 0.7293650 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 434.8186292842 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.007793 -0.007138 0.006235 Rot= 0.999987 0.004217 0.001448 -0.002520 Ang= 0.59 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) = -0.139192383065 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9965 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=1.50D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.90D-04 Max=9.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.58D-04 Max=2.61D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.60D-05 Max=4.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.27D-06 Max=6.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.48D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=3.41D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=8.06D-08 Max=8.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.35D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=1.94D-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 0.006792890 -0.001750838 0.001349857 2 6 -0.004033311 0.000906581 0.002704612 3 6 -0.001692797 0.000841924 0.000910743 4 8 -0.000418369 -0.000190570 0.000042856 5 6 -0.000374655 0.000806885 0.000092779 6 8 -0.000077101 0.000428103 0.000018447 7 6 -0.000078506 -0.000205977 0.000001756 8 1 -0.000003947 -0.000012352 -0.000004177 9 1 -0.000011179 -0.000022403 -0.000003844 10 1 -0.000014012 -0.000024054 -0.000005082 11 6 -0.000033823 0.000057251 -0.000058314 12 1 0.000005958 0.000003915 -0.000013370 13 1 -0.000007500 -0.000014048 0.000002643 14 1 -0.000008161 0.000007238 0.000005782 15 6 0.000598405 0.000994896 -0.002346442 16 1 -0.000087877 0.000654263 -0.000092871 17 6 -0.001307928 -0.001176645 -0.001835755 18 1 0.000050636 -0.000560215 -0.000018828 19 1 0.001032684 -0.000496426 0.000162495 20 1 0.000523647 -0.000409204 -0.000553631 21 8 -0.000635055 -0.000168355 -0.000499185 22 8 -0.000219998 0.000330032 0.000139527 ------------------------------------------------------------------- Cartesian Forces: Max 0.006792890 RMS 0.001219325 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 = 0.000000151 at pt 1 Maximum DWI gradient std dev = 0.020569082 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17506 NET REACTION COORDINATE UP TO THIS POINT = 0.17506 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769892 -0.881244 0.192369 2 6 0 0.202229 -1.385368 -0.122796 3 6 0 1.479420 -0.696302 0.222077 4 8 0 1.693283 0.354839 -0.649626 5 6 0 -1.416787 0.381496 0.891335 6 8 0 -1.294981 1.598722 0.262613 7 6 0 2.862981 1.182511 -0.399764 8 1 0 2.618956 1.877120 0.411542 9 1 0 3.725345 0.561332 -0.132890 10 1 0 3.007406 1.698672 -1.353415 11 6 0 -1.223613 1.728884 -1.172165 12 1 0 -1.279015 2.818881 -1.302562 13 1 0 -0.252959 1.344267 -1.514000 14 1 0 -2.066669 1.235748 -1.660524 15 6 0 -1.703071 -1.215918 -1.200026 16 1 0 -2.535000 -1.483955 -1.826076 17 6 0 -0.350785 -1.272473 -1.442900 18 1 0 0.206374 -1.172096 -2.358170 19 1 0 -2.452004 -1.479917 0.819216 20 1 0 0.030166 -2.272673 0.500260 21 8 0 2.266012 -0.967792 1.096279 22 8 0 -1.287391 0.436504 2.095684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.059790 0.000000 3 C 3.254707 1.491632 0.000000 4 O 3.772325 2.351406 1.382209 0.000000 5 C 1.485850 2.602208 3.161893 3.470994 0.000000 6 O 2.526006 3.360799 3.600844 3.362907 1.375415 7 C 5.106194 3.708142 2.414719 1.454533 4.541472 8 H 5.188314 4.095109 2.820806 2.073714 4.330625 9 H 5.690734 4.025182 2.598427 2.106878 5.246227 10 H 5.645175 4.346809 3.248510 2.007020 5.132966 11 C 2.995520 3.582285 3.889964 3.266393 2.472004 12 H 4.020783 4.611035 4.721228 3.915659 3.282226 13 H 3.188366 3.097346 3.190458 2.348184 2.840257 14 H 2.828947 3.792460 4.455530 3.991885 2.768407 15 C 1.433610 2.195292 3.524291 3.782253 2.647166 16 H 2.241153 3.225415 4.575029 4.758526 3.480607 17 C 2.200234 1.435703 2.540427 2.730502 3.052970 18 H 3.239671 2.245528 2.916281 2.731584 3.950643 19 H 1.103007 2.818028 4.052989 4.765210 2.131135 20 H 2.295884 1.097777 2.159321 3.315421 3.048151 21 O 4.136795 2.433047 1.206923 2.263969 3.927542 22 O 2.364714 3.234167 3.528299 4.053123 1.212528 6 7 8 9 10 6 O 0.000000 7 C 4.230912 0.000000 8 H 3.926651 1.095558 0.000000 9 H 5.141622 1.095791 1.803275 0.000000 10 H 4.596963 1.093952 1.815987 1.816222 0.000000 11 C 1.442437 4.194684 4.158779 5.189938 4.235007 12 H 1.984644 4.544104 4.361106 5.613224 4.430673 13 H 2.075310 3.313121 3.498506 4.283382 3.283500 14 H 2.103736 5.088594 5.163322 6.027929 5.104395 15 C 3.198132 5.219359 5.553734 5.810775 5.541386 16 H 3.924686 6.187293 6.547291 6.800146 6.408649 17 C 3.470452 4.176526 4.709380 4.657661 4.484770 18 H 4.098780 4.054268 4.773843 4.509967 4.134807 19 H 3.335646 6.068237 6.095124 6.575169 6.680488 20 H 4.098803 4.557760 4.891880 4.699661 5.298269 21 O 4.467960 2.686692 2.947365 2.445143 3.696038 22 O 2.170474 4.899935 4.491242 5.487225 5.651073 11 12 13 14 15 11 C 0.000000 12 H 1.099166 0.000000 13 H 1.098613 1.808863 0.000000 14 H 1.091980 1.804119 1.822851 0.000000 15 C 2.983708 4.058318 2.959046 2.520898 0.000000 16 H 3.531241 4.512866 3.647456 2.764692 1.075121 17 C 3.137398 4.197676 2.619533 3.046767 1.375086 18 H 3.444873 4.387321 2.693639 3.383954 2.233651 19 H 3.971266 4.935333 4.272671 3.697625 2.169778 20 H 4.514579 5.557701 4.149657 4.623280 2.647983 21 O 4.959373 5.714941 4.301673 5.588173 4.592190 22 O 3.514705 4.150164 3.863147 3.918566 3.710121 16 17 18 19 20 16 H 0.000000 17 C 2.227631 0.000000 18 H 2.809895 1.076207 0.000000 19 H 2.646597 3.094402 4.154216 0.000000 20 H 3.551618 2.218422 3.068051 2.625141 0.000000 21 O 5.644138 3.658947 4.027042 4.753811 2.656495 22 O 4.541463 4.039728 4.965454 2.580380 3.408954 21 22 21 O 0.000000 22 O 3.949371 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): 1.2429985 0.7680405 0.7303702 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 434.8717798116 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000404 -0.000328 -0.000129 Rot= 1.000000 -0.000046 -0.000028 -0.000034 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) = -0.140042472842 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9965 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=1.50D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.83D-04 Max=9.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.57D-04 Max=2.67D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.67D-05 Max=4.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.40D-06 Max=6.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=1.35D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=3.50D-07 Max=4.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=8.15D-08 Max=8.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.38D-08 Max=1.65D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.83D-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 0.013510220 -0.003382015 0.002548131 2 6 -0.007879902 0.001888437 0.005116162 3 6 -0.003370503 0.001665895 0.001770893 4 8 -0.000847849 -0.000390247 0.000089415 5 6 -0.000724349 0.001599337 0.000199180 6 8 -0.000178107 0.000838770 0.000043679 7 6 -0.000166365 -0.000415378 0.000006776 8 1 -0.000008312 -0.000024625 -0.000007899 9 1 -0.000021989 -0.000044883 -0.000007508 10 1 -0.000029792 -0.000048776 -0.000010205 11 6 -0.000071841 0.000107744 -0.000108416 12 1 0.000011979 0.000007645 -0.000024931 13 1 -0.000013986 -0.000029943 0.000007651 14 1 -0.000016269 0.000014595 0.000010663 15 6 0.001246631 0.001970046 -0.004530069 16 1 -0.000226262 0.001252785 -0.000203680 17 6 -0.002555237 -0.002319540 -0.003541003 18 1 0.000124765 -0.001096742 -0.000080625 19 1 0.001975297 -0.000997625 0.000350542 20 1 0.000972131 -0.000926685 -0.000969509 21 8 -0.001275224 -0.000342361 -0.000982805 22 8 -0.000455038 0.000673566 0.000323558 ------------------------------------------------------------------- Cartesian Forces: Max 0.013510220 RMS 0.002396556 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 = 0.000001066 at pt 18 Maximum DWI gradient std dev = 0.012447693 at pt 23 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17500 NET REACTION COORDINATE UP TO THIS POINT = 0.35007 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753514 -0.885244 0.195397 2 6 0 0.192794 -1.382969 -0.116773 3 6 0 1.475347 -0.694286 0.224192 4 8 0 1.692502 0.354479 -0.649540 5 6 0 -1.417650 0.383425 0.891580 6 8 0 -1.295156 1.599471 0.262657 7 6 0 2.862771 1.182003 -0.399754 8 1 0 2.618834 1.876765 0.411430 9 1 0 3.725019 0.560676 -0.133000 10 1 0 3.006971 1.697965 -1.353563 11 6 0 -1.223700 1.729011 -1.172292 12 1 0 -1.278836 2.818987 -1.302914 13 1 0 -0.253165 1.343830 -1.513883 14 1 0 -2.066912 1.235960 -1.660382 15 6 0 -1.701459 -1.213537 -1.205454 16 1 0 -2.538819 -1.466328 -1.829270 17 6 0 -0.353924 -1.275273 -1.447138 18 1 0 0.208454 -1.187672 -2.359782 19 1 0 -2.424257 -1.494510 0.824618 20 1 0 0.043588 -2.287705 0.487783 21 8 0 2.264843 -0.968106 1.095392 22 8 0 -1.287813 0.437124 2.095997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.033050 0.000000 3 C 3.234631 1.495154 0.000000 4 O 3.758438 2.356203 1.382198 0.000000 5 C 1.485597 2.594312 3.158528 3.471158 0.000000 6 O 2.527533 3.354536 3.597011 3.362768 1.374524 7 C 5.092917 3.713212 2.415515 1.454895 4.541726 8 H 5.176176 4.097626 2.820093 2.073910 4.330568 9 H 5.675637 4.031704 2.600681 2.107239 5.246735 10 H 5.633335 4.352172 3.249315 2.007096 5.132831 11 C 2.997600 3.578407 3.886822 3.266013 2.471393 12 H 4.023876 4.607500 4.718120 3.915296 3.281316 13 H 3.184566 3.096164 3.187879 2.347664 2.839834 14 H 2.835779 3.787848 4.452535 3.991492 2.767827 15 C 1.439746 2.191376 3.522159 3.779773 2.651110 16 H 2.248030 3.225105 4.574525 4.755121 3.475864 17 C 2.192919 1.442349 2.545019 2.734979 3.058168 18 H 3.235695 2.251550 2.919823 2.739627 3.960292 19 H 1.103186 2.783453 4.025889 4.747589 2.131755 20 H 2.298252 1.098315 2.158332 3.315653 3.071352 21 O 4.118744 2.436153 1.207175 2.263093 3.927968 22 O 2.361740 3.225103 3.524031 4.053034 1.212585 6 7 8 9 10 6 O 0.000000 7 C 4.231008 0.000000 8 H 3.926621 1.095545 0.000000 9 H 5.141770 1.095754 1.803368 0.000000 10 H 4.596757 1.093966 1.815990 1.816258 0.000000 11 C 1.442554 4.194673 4.158735 5.189890 4.234667 12 H 1.984564 4.544042 4.361031 5.613130 4.430282 13 H 2.075378 3.313085 3.498461 4.283237 3.283230 14 H 2.103764 5.088602 5.163260 6.027883 5.104104 15 C 3.198976 5.217276 5.552406 5.809015 5.537879 16 H 3.914330 6.183393 6.542048 6.798658 6.402721 17 C 3.474689 4.181190 4.714542 4.662129 4.488264 18 H 4.111714 4.062323 4.783338 4.514589 4.143799 19 H 3.341165 6.051072 6.080213 6.553962 6.665929 20 H 4.117408 4.557893 4.896992 4.695912 5.296958 21 O 4.467605 2.686251 2.947270 2.445043 3.695411 22 O 2.170770 4.900099 4.491350 5.487457 5.651049 11 12 13 14 15 11 C 0.000000 12 H 1.099159 0.000000 13 H 1.098630 1.809032 0.000000 14 H 1.091942 1.804112 1.822849 0.000000 15 C 2.981265 4.055781 2.955134 2.518046 0.000000 16 H 3.517293 4.497614 3.636025 2.748379 1.074347 17 C 3.139708 4.199907 2.621890 3.047309 1.370428 18 H 3.459514 4.402535 2.708715 3.397123 2.231796 19 H 3.977445 4.944151 4.270644 3.709230 2.173148 20 H 4.527237 5.570790 4.157256 4.635196 2.658209 21 O 4.958504 5.714157 4.300433 5.587155 4.591915 22 O 3.514938 4.150415 3.863140 3.918611 3.714211 16 17 18 19 20 16 H 0.000000 17 C 2.226273 0.000000 18 H 2.811868 1.075576 0.000000 19 H 2.656509 3.081431 4.143153 0.000000 20 H 3.565420 2.219675 3.057104 2.613976 0.000000 21 O 5.645976 3.662888 4.026806 4.726318 2.654149 22 O 4.538267 4.044534 4.973203 2.576648 3.432735 21 22 21 O 0.000000 22 O 3.949335 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): 1.2415913 0.7690045 0.7313779 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 434.9279973506 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000406 -0.000315 -0.000131 Rot= 1.000000 -0.000045 -0.000028 -0.000034 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) = -0.141421262026 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9964 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=1.50D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=8.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.56D-04 Max=2.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.68D-05 Max=4.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.37D-06 Max=6.13D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=1.25D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.52D-07 Max=4.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.98D-08 Max=8.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.35D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.64D-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 0.019924045 -0.004871682 0.003491507 2 6 -0.011449186 0.002733437 0.007175387 3 6 -0.004961082 0.002403354 0.002578166 4 8 -0.001287590 -0.000584413 0.000137660 5 6 -0.001050579 0.002276654 0.000355879 6 8 -0.000306648 0.001207771 0.000069954 7 6 -0.000264013 -0.000624667 0.000015061 8 1 -0.000012074 -0.000036663 -0.000011455 9 1 -0.000034554 -0.000068112 -0.000011175 10 1 -0.000045484 -0.000073508 -0.000014813 11 6 -0.000108089 0.000151184 -0.000149835 12 1 0.000019022 0.000010799 -0.000036328 13 1 -0.000020563 -0.000044534 0.000012849 14 1 -0.000025195 0.000023873 0.000014610 15 6 0.001660680 0.002917431 -0.006336864 16 1 -0.000346445 0.001788169 -0.000277390 17 6 -0.003458353 -0.003418644 -0.005084164 18 1 0.000191239 -0.001576208 -0.000128357 19 1 0.002835669 -0.001414883 0.000493237 20 1 0.001379590 -0.001325788 -0.001350484 21 8 -0.001935897 -0.000505213 -0.001454422 22 8 -0.000704494 0.001031643 0.000510978 ------------------------------------------------------------------- Cartesian Forces: Max 0.019924045 RMS 0.003483860 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 = 0.000001522 at pt 27 Maximum DWI gradient std dev = 0.007100394 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.52508 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736808 -0.889255 0.198235 2 6 0 0.183295 -1.380635 -0.110935 3 6 0 1.471195 -0.692284 0.226331 4 8 0 1.691677 0.354108 -0.649450 5 6 0 -1.418509 0.385305 0.891894 6 8 0 -1.295366 1.600218 0.262704 7 6 0 2.862540 1.181471 -0.399739 8 1 0 2.618714 1.876396 0.411317 9 1 0 3.724661 0.559983 -0.133112 10 1 0 3.006510 1.697222 -1.353712 11 6 0 -1.223791 1.729134 -1.172413 12 1 0 -1.278637 2.819091 -1.303273 13 1 0 -0.253373 1.343383 -1.513748 14 1 0 -2.067172 1.236208 -1.660244 15 6 0 -1.700052 -1.211088 -1.210652 16 1 0 -2.542578 -1.448851 -1.832090 17 6 0 -0.356775 -1.278132 -1.451342 18 1 0 0.210521 -1.203164 -2.361304 19 1 0 -2.396518 -1.508575 0.829638 20 1 0 0.056937 -2.301672 0.475274 21 8 0 2.263604 -0.968425 1.094477 22 8 0 -1.288270 0.437786 2.096333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.005950 0.000000 3 C 3.214167 1.498754 0.000000 4 O 3.744199 2.361048 1.382223 0.000000 5 C 1.485590 2.586500 3.155085 3.471307 0.000000 6 O 2.529131 3.348362 3.593153 3.362624 1.373703 7 C 5.079319 3.718353 2.416354 1.455268 4.541979 8 H 5.163797 4.100276 2.819422 2.074123 4.330528 9 H 5.660187 4.038287 2.602975 2.107608 5.247223 10 H 5.621162 4.357550 3.250149 2.007168 5.132705 11 C 2.999637 3.574534 3.883646 3.265600 2.470861 12 H 4.026944 4.603978 4.714979 3.914894 3.280493 13 H 3.180587 3.094969 3.185271 2.347104 2.839466 14 H 2.842653 3.783229 4.449527 3.991084 2.767347 15 C 1.445645 2.187491 3.520069 3.777382 2.654889 16 H 2.254913 3.224502 4.573824 4.751654 3.470986 17 C 2.185594 1.448749 2.549369 2.739232 3.063504 18 H 3.231388 2.257520 2.923381 2.747611 3.969921 19 H 1.103379 2.748905 3.998689 4.729759 2.132406 20 H 2.299825 1.099053 2.156902 3.315199 3.093599 21 O 4.100343 2.439390 1.207411 2.262183 3.928305 22 O 2.359025 3.216239 3.519746 4.052951 1.212596 6 7 8 9 10 6 O 0.000000 7 C 4.231118 0.000000 8 H 3.926625 1.095529 0.000000 9 H 5.141929 1.095715 1.803460 0.000000 10 H 4.596558 1.093979 1.815990 1.816293 0.000000 11 C 1.442672 4.194647 4.158694 5.189821 4.234304 12 H 1.984494 4.543954 4.360945 5.613006 4.429856 13 H 2.075451 3.313026 3.498409 4.283063 3.282933 14 H 2.103787 5.088608 5.163210 6.027831 5.103797 15 C 3.199686 5.215282 5.551134 5.807348 5.534479 16 H 3.903911 6.179444 6.536748 6.797075 6.396796 17 C 3.479053 4.185631 4.719543 4.666317 4.491542 18 H 4.124569 4.070311 4.792757 4.519149 4.152715 19 H 3.346423 6.033689 6.065111 6.532583 6.651079 20 H 4.135052 4.557340 4.901331 4.691631 5.294934 21 O 4.467219 2.685788 2.947171 2.444931 3.694754 22 O 2.171058 4.900272 4.491481 5.487699 5.651029 11 12 13 14 15 11 C 0.000000 12 H 1.099153 0.000000 13 H 1.098647 1.809194 0.000000 14 H 1.091901 1.804088 1.822859 0.000000 15 C 2.978791 4.053210 2.951283 2.515187 0.000000 16 H 3.503422 4.482468 3.624689 2.732230 1.073577 17 C 3.142160 4.202260 2.624295 3.048115 1.366317 18 H 3.474060 4.417642 2.723683 3.410265 2.230325 19 H 3.983247 4.952540 4.268277 3.720459 2.176314 20 H 4.539002 5.582939 4.164004 4.646383 2.668095 21 O 4.957574 5.713314 4.299124 5.586100 4.591631 22 O 3.515172 4.150666 3.863134 3.918678 3.718131 16 17 18 19 20 16 H 0.000000 17 C 2.225275 0.000000 18 H 2.814246 1.074930 0.000000 19 H 2.666401 3.068636 4.131832 0.000000 20 H 3.578927 2.220505 3.045733 2.602694 0.000000 21 O 5.647565 3.666538 4.026497 4.698791 2.651479 22 O 4.534886 4.049452 4.980926 2.573140 3.455726 21 22 21 O 0.000000 22 O 3.949298 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): 1.2402155 0.7699865 0.7323944 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 434.9885129909 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000405 -0.000299 -0.000130 Rot= 1.000000 -0.000044 -0.000028 -0.000033 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) = -0.143271445833 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9964 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=1.50D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=8.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.64D-05 Max=4.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.21D-06 Max=6.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.45D-07 Max=3.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.57D-08 Max=8.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.27D-08 Max=1.19D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.44D-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 0.025804813 -0.006181857 0.004147894 2 6 -0.014576521 0.003411934 0.008773872 3 6 -0.006430137 0.003034963 0.003301923 4 8 -0.001734442 -0.000765700 0.000187559 5 6 -0.001297042 0.002809237 0.000547263 6 8 -0.000467703 0.001530625 0.000096885 7 6 -0.000373399 -0.000834044 0.000026470 8 1 -0.000015241 -0.000048433 -0.000014690 9 1 -0.000048653 -0.000092244 -0.000014547 10 1 -0.000061332 -0.000098332 -0.000018988 11 6 -0.000142338 0.000187151 -0.000181371 12 1 0.000026903 0.000013472 -0.000047016 13 1 -0.000026661 -0.000058308 0.000018612 14 1 -0.000034266 0.000034730 0.000017630 15 6 0.001867152 0.003816014 -0.007698405 16 1 -0.000448007 0.002243130 -0.000312077 17 6 -0.004001358 -0.004432917 -0.006391536 18 1 0.000249767 -0.001984822 -0.000163857 19 1 0.003580000 -0.001740364 0.000591783 20 1 0.001716743 -0.001594663 -0.001672805 21 8 -0.002613101 -0.000654030 -0.001900910 22 8 -0.000975176 0.001404457 0.000706311 ------------------------------------------------------------------- Cartesian Forces: Max 0.025804813 RMS 0.004443012 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 = 0.000001766 at pt 28 Maximum DWI gradient std dev = 0.004940234 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.70010 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719747 -0.893280 0.200875 2 6 0 0.173763 -1.378369 -0.105322 3 6 0 1.466945 -0.690295 0.228496 4 8 0 1.690797 0.353726 -0.649353 5 6 0 -1.419331 0.387122 0.892275 6 8 0 -1.295618 1.600967 0.262755 7 6 0 2.862281 1.180909 -0.399719 8 1 0 2.618595 1.876010 0.411203 9 1 0 3.724260 0.559236 -0.133227 10 1 0 3.006017 1.696434 -1.353863 11 6 0 -1.223886 1.729256 -1.172528 12 1 0 -1.278415 2.819194 -1.303642 13 1 0 -0.253585 1.342920 -1.513594 14 1 0 -2.067450 1.236494 -1.660112 15 6 0 -1.698836 -1.208554 -1.215600 16 1 0 -2.546293 -1.431531 -1.834496 17 6 0 -0.359330 -1.281061 -1.455506 18 1 0 0.212589 -1.218546 -2.362739 19 1 0 -2.368832 -1.522093 0.834280 20 1 0 0.070067 -2.314511 0.462855 21 8 0 2.262278 -0.968750 1.093531 22 8 0 -1.288773 0.438501 2.096697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.978496 0.000000 3 C 3.193269 1.502398 0.000000 4 O 3.729574 2.365907 1.382283 0.000000 5 C 1.485837 2.578781 3.151511 3.471403 0.000000 6 O 2.530807 3.342306 3.589263 3.362474 1.372961 7 C 5.065367 3.723533 2.417234 1.455652 4.542197 8 H 5.151156 4.103046 2.818794 2.074352 4.330481 9 H 5.644346 4.044888 2.605311 2.107983 5.247648 10 H 5.608625 4.362904 3.251012 2.007238 5.132558 11 C 3.001634 3.570670 3.880420 3.265145 2.470412 12 H 4.029989 4.600471 4.711790 3.914442 3.279770 13 H 3.176416 3.093747 3.182619 2.346496 2.839141 14 H 2.849580 3.778613 4.446493 3.990656 2.766979 15 C 1.451287 2.183617 3.517979 3.775046 2.658466 16 H 2.261774 3.223596 4.572903 4.748119 3.465951 17 C 2.178234 1.454872 2.553457 2.743252 3.068959 18 H 3.226738 2.263401 2.926937 2.755509 3.979504 19 H 1.103594 2.714461 3.971403 4.711735 2.133076 20 H 2.300427 1.099972 2.155057 3.314100 3.114727 21 O 4.081550 2.442730 1.207633 2.261234 3.928504 22 O 2.356591 3.207634 3.515443 4.052878 1.212566 6 7 8 9 10 6 O 0.000000 7 C 4.231246 0.000000 8 H 3.926671 1.095511 0.000000 9 H 5.142099 1.095675 1.803550 0.000000 10 H 4.596372 1.093991 1.815985 1.816327 0.000000 11 C 1.442789 4.194600 4.158653 5.189724 4.233915 12 H 1.984433 4.543833 4.360846 5.612846 4.429388 13 H 2.075533 3.312942 3.498349 4.282853 3.282605 14 H 2.103803 5.088607 5.163171 6.027765 5.103469 15 C 3.200239 5.213347 5.549886 5.805738 5.531159 16 H 3.893416 6.175442 6.531390 6.795388 6.390878 17 C 3.483553 4.189839 4.724376 4.670205 4.494593 18 H 4.137338 4.078198 4.802072 4.523612 4.161512 19 H 3.351407 6.016104 6.049836 6.511050 6.635954 20 H 4.151638 4.556145 4.904909 4.686882 5.292254 21 O 4.466795 2.685300 2.947066 2.444805 3.694062 22 O 2.171340 4.900460 4.491642 5.487954 5.651016 11 12 13 14 15 11 C 0.000000 12 H 1.099150 0.000000 13 H 1.098665 1.809349 0.000000 14 H 1.091858 1.804047 1.822882 0.000000 15 C 2.976266 4.050588 2.947469 2.512315 0.000000 16 H 3.489632 4.467435 3.613455 2.716257 1.072815 17 C 3.144763 4.204744 2.626753 3.049199 1.362751 18 H 3.488495 4.432621 2.738517 3.423373 2.229255 19 H 3.988664 4.960493 4.265569 3.731303 2.179267 20 H 4.549817 5.594090 4.169880 4.656780 2.677568 21 O 4.956571 5.712396 4.297731 5.584998 4.591299 22 O 3.515407 4.150917 3.863132 3.918769 3.721862 16 17 18 19 20 16 H 0.000000 17 C 2.224653 0.000000 18 H 2.817061 1.074278 0.000000 19 H 2.676202 3.056029 4.120292 0.000000 20 H 3.592048 2.220925 3.034046 2.591160 0.000000 21 O 5.648881 3.669871 4.026094 4.671250 2.648512 22 O 4.531297 4.054491 4.988634 2.569855 3.477781 21 22 21 O 0.000000 22 O 3.949261 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): 1.2388759 0.7709926 0.7334247 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 435.0542329838 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000401 -0.000283 -0.000128 Rot= 1.000000 -0.000042 -0.000028 -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) = -0.145522901387 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9963 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=1.50D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=7.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.48D-04 Max=2.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.54D-05 Max=4.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.95D-06 Max=6.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.39D-06 Max=1.20D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.30D-07 Max=3.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=7.00D-08 Max=7.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-08 Max=1.01D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.92D-09 Max=1.24D-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 0.031002919 -0.007283193 0.004535512 2 6 -0.017153196 0.003914424 0.009878568 3 6 -0.007752821 0.003553557 0.003921156 4 8 -0.002184667 -0.000928301 0.000239861 5 6 -0.001430513 0.003183550 0.000756249 6 8 -0.000662778 0.001802940 0.000124809 7 6 -0.000495250 -0.001042999 0.000040133 8 1 -0.000017858 -0.000059976 -0.000017528 9 1 -0.000064421 -0.000117355 -0.000017517 10 1 -0.000077087 -0.000123043 -0.000022666 11 6 -0.000173444 0.000215929 -0.000202078 12 1 0.000035578 0.000015665 -0.000056700 13 1 -0.000032319 -0.000071231 0.000024722 14 1 -0.000043195 0.000046756 0.000019650 15 6 0.001919683 0.004649079 -0.008611974 16 1 -0.000530194 0.002610801 -0.000308331 17 6 -0.004224559 -0.005341431 -0.007443016 18 1 0.000299642 -0.002315126 -0.000187652 19 1 0.004189465 -0.001972603 0.000649731 20 1 0.001966981 -0.001738319 -0.001921459 21 8 -0.003301453 -0.000787147 -0.002311059 22 8 -0.001270514 0.001788024 0.000909589 ------------------------------------------------------------------- Cartesian Forces: Max 0.031002919 RMS 0.005254976 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 = 0.000001843 at pt 19 Maximum DWI gradient std dev = 0.003720524 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 0.87512 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702318 -0.897318 0.203319 2 6 0 0.164239 -1.376178 -0.099965 3 6 0 1.462582 -0.688316 0.230681 4 8 0 1.689852 0.353333 -0.649248 5 6 0 -1.420088 0.388863 0.892721 6 8 0 -1.295921 1.601718 0.262811 7 6 0 2.861987 1.180309 -0.399694 8 1 0 2.618476 1.875602 0.411087 9 1 0 3.723806 0.558425 -0.133345 10 1 0 3.005490 1.695593 -1.354016 11 6 0 -1.223983 1.729375 -1.172636 12 1 0 -1.278165 2.819297 -1.304021 13 1 0 -0.253805 1.342438 -1.513421 14 1 0 -2.067747 1.236822 -1.659988 15 6 0 -1.697785 -1.205924 -1.220285 16 1 0 -2.549971 -1.414369 -1.836449 17 6 0 -0.361597 -1.284065 -1.459627 18 1 0 0.214668 -1.233803 -2.364093 19 1 0 -2.341255 -1.535045 0.838556 20 1 0 0.082847 -2.326191 0.450637 21 8 0 2.260848 -0.969083 1.092553 22 8 0 -1.289333 0.439277 2.097096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.950723 0.000000 3 C 3.171911 1.506047 0.000000 4 O 3.714541 2.370741 1.382374 0.000000 5 C 1.486335 2.571165 3.147760 3.471405 0.000000 6 O 2.532563 3.336396 3.585335 3.362315 1.372305 7 C 5.051043 3.728714 2.418154 1.456045 4.542344 8 H 5.138240 4.105914 2.818211 2.074598 4.330399 9 H 5.628086 4.051460 2.607684 2.108362 5.247972 10 H 5.595706 4.368195 3.251900 2.007302 5.132359 11 C 3.003593 3.566825 3.877133 3.264638 2.470047 12 H 4.033014 4.596987 4.708540 3.913928 3.279151 13 H 3.172048 3.092490 3.179912 2.345832 2.838845 14 H 2.856571 3.774016 4.443423 3.990200 2.766734 15 C 1.456676 2.179733 3.515842 3.772725 2.661815 16 H 2.268591 3.222385 4.571735 4.744503 3.460730 17 C 2.170828 1.460709 2.557282 2.747040 3.074514 18 H 3.221747 2.269160 2.930477 2.763306 3.989023 19 H 1.103840 2.680216 3.944064 4.693544 2.133754 20 H 2.299926 1.101050 2.152831 3.312410 3.134609 21 O 4.062336 2.446139 1.207842 2.260241 3.928516 22 O 2.354450 3.199348 3.511126 4.052818 1.212500 6 7 8 9 10 6 O 0.000000 7 C 4.231395 0.000000 8 H 3.926767 1.095489 0.000000 9 H 5.142282 1.095634 1.803640 0.000000 10 H 4.596203 1.094002 1.815977 1.816361 0.000000 11 C 1.442907 4.194528 4.158612 5.189593 4.233495 12 H 1.984384 4.543671 4.360730 5.612641 4.428872 13 H 2.075629 3.312829 3.498284 4.282602 3.282244 14 H 2.103811 5.088596 5.163145 6.027682 5.103118 15 C 3.200613 5.211430 5.548629 5.804139 5.527882 16 H 3.882822 6.171378 6.525960 6.793582 6.384962 17 C 3.488194 4.193816 4.729049 4.673791 4.497420 18 H 4.150022 4.085963 4.811269 4.527954 4.170168 19 H 3.356112 5.998345 6.034416 6.489390 6.620579 20 H 4.167103 4.554363 4.907753 4.681734 5.288984 21 O 4.466329 2.684782 2.946952 2.444658 3.693330 22 O 2.171615 4.900668 4.491839 5.488226 5.651018 11 12 13 14 15 11 C 0.000000 12 H 1.099149 0.000000 13 H 1.098681 1.809496 0.000000 14 H 1.091813 1.803990 1.822915 0.000000 15 C 2.973674 4.047900 2.943664 2.509426 0.000000 16 H 3.475919 4.452515 3.602320 2.700461 1.072067 17 C 3.147522 4.207361 2.629264 3.050567 1.359702 18 H 3.502814 4.447462 2.753203 3.436446 2.228576 19 H 3.993698 4.968007 4.262529 3.741761 2.182017 20 H 4.559653 5.604215 4.174889 4.666353 2.686565 21 O 4.955483 5.711392 4.296244 5.583836 4.590870 22 O 3.515647 4.151170 3.863140 3.918888 3.725391 16 17 18 19 20 16 H 0.000000 17 C 2.224399 0.000000 18 H 2.820326 1.073622 0.000000 19 H 2.685847 3.043630 4.108582 0.000000 20 H 3.604707 2.220961 3.022150 2.579276 0.000000 21 O 5.649894 3.672881 4.025584 4.643725 2.645276 22 O 4.527470 4.059665 4.996340 2.566791 3.498789 21 22 21 O 0.000000 22 O 3.949224 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): 1.2375757 0.7720278 0.7344731 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 435.1258910339 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000396 -0.000266 -0.000124 Rot= 1.000000 -0.000040 -0.000028 -0.000030 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) = -0.148100675725 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9963 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=1.49D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=2.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.41D-05 Max=4.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.61D-06 Max=5.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.07D-07 Max=3.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=6.34D-08 Max=7.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=9.02D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.69D-09 Max=1.12D-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 0.035428631 -0.008155838 0.004699013 2 6 -0.019119545 0.004244105 0.010507396 3 6 -0.008911711 0.003961743 0.004423767 4 8 -0.002634539 -0.001067408 0.000294693 5 6 -0.001435032 0.003402041 0.000966648 6 8 -0.000890344 0.002022163 0.000154554 7 6 -0.000629395 -0.001250851 0.000055222 8 1 -0.000020002 -0.000071323 -0.000019923 9 1 -0.000081852 -0.000143420 -0.000020048 10 1 -0.000092501 -0.000147444 -0.000025826 11 6 -0.000200638 0.000238232 -0.000211755 12 1 0.000044985 0.000017405 -0.000065059 13 1 -0.000037620 -0.000083320 0.000030988 14 1 -0.000051745 0.000059549 0.000020683 15 6 0.001883216 0.005403138 -0.009115034 16 1 -0.000593233 0.002892676 -0.000270103 17 6 -0.004197021 -0.006133936 -0.008249505 18 1 0.000340277 -0.002567764 -0.000201881 19 1 0.004656964 -0.002116991 0.000673411 20 1 0.002126659 -0.001774657 -0.002090558 21 8 -0.003994519 -0.000904220 -0.002675659 22 8 -0.001591037 0.002176120 0.001118977 ------------------------------------------------------------------- Cartesian Forces: Max 0.035428631 RMS 0.005913590 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 = 0.000001819 at pt 19 Maximum DWI gradient std dev = 0.002925907 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.05014 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684520 -0.901359 0.205577 2 6 0 0.154768 -1.374069 -0.094888 3 6 0 1.458094 -0.686344 0.232884 4 8 0 1.688830 0.352930 -0.649132 5 6 0 -1.420748 0.390519 0.893228 6 8 0 -1.296284 1.602471 0.262873 7 6 0 2.861653 1.179664 -0.399664 8 1 0 2.618356 1.875166 0.410968 9 1 0 3.723290 0.557535 -0.133465 10 1 0 3.004923 1.694689 -1.354172 11 6 0 -1.224085 1.729493 -1.172737 12 1 0 -1.277881 2.819399 -1.304410 13 1 0 -0.254034 1.341933 -1.513228 14 1 0 -2.068064 1.237195 -1.659870 15 6 0 -1.696864 -1.203188 -1.224702 16 1 0 -2.553615 -1.397354 -1.837916 17 6 0 -0.363595 -1.287153 -1.463713 18 1 0 0.216758 -1.248933 -2.365373 19 1 0 -2.313851 -1.547417 0.842482 20 1 0 0.095175 -2.336720 0.438718 21 8 0 2.259297 -0.969426 1.091539 22 8 0 -1.289962 0.440123 2.097534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.922684 0.000000 3 C 3.150079 1.509656 0.000000 4 O 3.699089 2.375512 1.382491 0.000000 5 C 1.487074 2.563668 3.143791 3.471277 0.000000 6 O 2.534398 3.330666 3.581365 3.362144 1.371738 7 C 5.036334 3.733854 2.419107 1.456447 4.542386 8 H 5.125039 4.108855 2.817668 2.074858 4.330255 9 H 5.611392 4.057947 2.610087 2.108744 5.248153 10 H 5.582396 4.373380 3.252805 2.007361 5.132078 11 C 3.005517 3.563016 3.873774 3.264071 2.469765 12 H 4.036021 4.593539 4.705218 3.913341 3.278640 13 H 3.167482 3.091192 3.177136 2.345103 2.838562 14 H 2.863637 3.769463 4.440306 3.989708 2.766620 15 C 1.461831 2.175826 3.513609 3.770372 2.664914 16 H 2.275347 3.220874 4.570291 4.740785 3.455289 17 C 2.163379 1.466266 2.560853 2.750611 3.080150 18 H 3.216434 2.274776 2.934002 2.771001 3.998463 19 H 1.104127 2.646279 3.916712 4.675221 2.134433 20 H 2.298244 1.102263 2.150270 3.310192 3.153163 21 O 4.042679 2.449569 1.208035 2.259202 3.928296 22 O 2.352606 3.191434 3.506802 4.052774 1.212403 6 7 8 9 10 6 O 0.000000 7 C 4.231568 0.000000 8 H 3.926921 1.095464 0.000000 9 H 5.142480 1.095593 1.803729 0.000000 10 H 4.596055 1.094012 1.815964 1.816396 0.000000 11 C 1.443026 4.194425 4.158569 5.189420 4.233040 12 H 1.984346 4.543461 4.360593 5.612384 4.428302 13 H 2.075741 3.312681 3.498213 4.282304 3.281849 14 H 2.103809 5.088569 5.163130 6.027572 5.102739 15 C 3.200791 5.209486 5.547324 5.802500 5.524604 16 H 3.872098 6.167229 6.520441 6.791633 6.379034 17 C 3.492984 4.197572 4.733574 4.677078 4.500032 18 H 4.162629 4.093600 4.820347 4.532164 4.178672 19 H 3.360533 5.980446 6.018883 6.467640 6.604990 20 H 4.181424 4.552059 4.909909 4.676251 5.285200 21 O 4.465815 2.684233 2.946830 2.444488 3.692555 22 O 2.171882 4.900900 4.492082 5.488518 5.651039 11 12 13 14 15 11 C 0.000000 12 H 1.099149 0.000000 13 H 1.098697 1.809635 0.000000 14 H 1.091768 1.803915 1.822959 0.000000 15 C 2.970999 4.045134 2.939837 2.506517 0.000000 16 H 3.462265 4.437694 3.591265 2.684829 1.071333 17 C 3.150438 4.210115 2.631833 3.052217 1.357123 18 H 3.517020 4.462165 2.767740 3.449490 2.228266 19 H 3.998354 4.975085 4.259174 3.751832 2.184587 20 H 4.568514 5.613319 4.179058 4.675098 2.695044 21 O 4.954297 5.710289 4.294650 5.582606 4.590297 22 O 3.515891 4.151424 3.863160 3.919038 3.728712 16 17 18 19 20 16 H 0.000000 17 C 2.224491 0.000000 18 H 2.824041 1.072968 0.000000 19 H 2.695281 3.031464 4.096756 0.000000 20 H 3.616844 2.220654 3.010148 2.566989 0.000000 21 O 5.650571 3.675572 4.024964 4.616253 2.641798 22 O 4.523374 4.064987 5.004064 2.563947 3.518684 21 22 21 O 0.000000 22 O 3.949189 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): 1.2363163 0.7730961 0.7355437 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 435.2040461590 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000389 -0.000250 -0.000119 Rot= 1.000000 -0.000038 -0.000028 -0.000029 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) = -0.150930182260 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=5.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=2.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.26D-05 Max=3.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.24D-06 Max=5.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.80D-07 Max=3.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=5.63D-08 Max=6.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.34D-09 Max=8.08D-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 0.039031146 -0.008787732 0.004693024 2 6 -0.020449715 0.004409391 0.010706071 3 6 -0.009895188 0.004267704 0.004804385 4 8 -0.003080477 -0.001178968 0.000351513 5 6 -0.001307355 0.003477926 0.001165221 6 8 -0.001146805 0.002187407 0.000186855 7 6 -0.000775011 -0.001456717 0.000070971 8 1 -0.000021752 -0.000082488 -0.000021849 9 1 -0.000100842 -0.000170334 -0.000022133 10 1 -0.000107336 -0.000171344 -0.000028469 11 6 -0.000223525 0.000254928 -0.000210579 12 1 0.000055052 0.000018737 -0.000071789 13 1 -0.000042579 -0.000094648 0.000037247 14 1 -0.000059749 0.000072777 0.000020802 15 6 0.001817239 0.006068963 -0.009263833 16 1 -0.000637801 0.003095309 -0.000203069 17 6 -0.003992015 -0.006808468 -0.008838205 18 1 0.000371046 -0.002748433 -0.000209249 19 1 0.004984153 -0.002182927 0.000670300 20 1 0.002201482 -0.001727051 -0.002181775 21 8 -0.004684988 -0.001005684 -0.002987177 22 8 -0.001934983 0.002561652 0.001331738 ------------------------------------------------------------------- Cartesian Forces: Max 0.039031146 RMS 0.006419881 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 = 0.000001749 at pt 29 Maximum DWI gradient std dev = 0.002417013 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.22516 # 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 -1.666358 -0.905390 0.207667 2 6 0 0.145406 -1.372050 -0.090112 3 6 0 1.453475 -0.684374 0.235099 4 8 0 1.687720 0.352519 -0.649004 5 6 0 -1.421283 0.392081 0.893789 6 8 0 -1.296716 1.603226 0.262942 7 6 0 2.861271 1.178965 -0.399629 8 1 0 2.618236 1.874697 0.410848 9 1 0 3.722698 0.556553 -0.133588 10 1 0 3.004312 1.693713 -1.354331 11 6 0 -1.224189 1.729610 -1.172829 12 1 0 -1.277560 2.819502 -1.304807 13 1 0 -0.254275 1.341399 -1.513013 14 1 0 -2.068403 1.237618 -1.659762 15 6 0 -1.696032 -1.200336 -1.228849 16 1 0 -2.557225 -1.380463 -1.838868 17 6 0 -0.365345 -1.290334 -1.467774 18 1 0 0.218855 -1.263951 -2.366596 19 1 0 -2.286681 -1.559198 0.846083 20 1 0 0.106975 -2.346135 0.427181 21 8 0 2.257608 -0.969780 1.090492 22 8 0 -1.290672 0.441048 2.098018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.894448 0.000000 3 C 3.127772 1.513177 0.000000 4 O 3.683214 2.380175 1.382626 0.000000 5 C 1.488038 2.556313 3.139564 3.470976 0.000000 6 O 2.536306 3.325151 3.577351 3.361960 1.371260 7 C 5.021232 3.738904 2.420083 1.456854 4.542288 8 H 5.111547 4.111839 2.817162 2.075132 4.330022 9 H 5.594253 4.064286 2.612509 2.109128 5.248152 10 H 5.568692 4.378413 3.253718 2.007412 5.131684 11 C 3.007409 3.559264 3.870331 3.263432 2.469563 12 H 4.039006 4.590144 4.701809 3.912668 3.278239 13 H 3.162717 3.089854 3.174281 2.344299 2.838275 14 H 2.870787 3.764986 4.437136 3.989173 2.766644 15 C 1.466783 2.171889 3.511233 3.767938 2.667747 16 H 2.282026 3.219073 4.568543 4.736935 3.449593 17 C 2.155903 1.471563 2.564190 2.753984 3.085856 18 H 3.210829 2.280233 2.937519 2.778608 4.007818 19 H 1.104463 2.612764 3.889394 4.656803 2.135106 20 H 2.295352 1.103589 2.147418 3.307516 3.170351 21 O 4.022566 2.452966 1.208215 2.258116 3.927798 22 O 2.351055 3.183953 3.502482 4.052751 1.212281 6 7 8 9 10 6 O 0.000000 7 C 4.231767 0.000000 8 H 3.927139 1.095437 0.000000 9 H 5.142692 1.095551 1.803816 0.000000 10 H 4.595934 1.094021 1.815948 1.816431 0.000000 11 C 1.443147 4.194286 4.158523 5.189198 4.232547 12 H 1.984322 4.543196 4.360430 5.612065 4.427672 13 H 2.075874 3.312496 3.498137 4.281952 3.281416 14 H 2.103797 5.088523 5.163127 6.027430 5.102328 15 C 3.200759 5.207465 5.545931 5.800767 5.521277 16 H 3.861203 6.162968 6.514805 6.789510 6.373070 17 C 3.497931 4.201122 4.737974 4.680080 4.502443 18 H 4.175180 4.101117 4.829321 4.536240 4.187031 19 H 3.364670 5.962445 6.003272 6.445836 6.589223 20 H 4.194613 4.549295 4.911427 4.670494 5.280977 21 O 4.465245 2.683649 2.946696 2.444290 3.691736 22 O 2.172141 4.901163 4.492377 5.488833 5.651086 11 12 13 14 15 11 C 0.000000 12 H 1.099151 0.000000 13 H 1.098711 1.809765 0.000000 14 H 1.091722 1.803825 1.823011 0.000000 15 C 2.968225 4.042275 2.935955 2.503591 0.000000 16 H 3.448644 4.422948 3.580264 2.669339 1.070617 17 C 3.153516 4.213009 2.634464 3.054146 1.354958 18 H 3.531127 4.476744 2.782140 3.462515 2.228297 19 H 4.002643 4.981733 4.255522 3.761526 2.187005 20 H 4.576432 5.621434 4.182435 4.683043 2.702985 21 O 4.953003 5.709073 4.292940 5.581297 4.589528 22 O 3.516142 4.151678 3.863197 3.919222 3.731823 16 17 18 19 20 16 H 0.000000 17 C 2.224897 0.000000 18 H 2.828195 1.072318 0.000000 19 H 2.704459 3.019562 4.084873 0.000000 20 H 3.628424 2.220058 2.998138 2.554279 0.000000 21 O 5.650878 3.677957 4.024240 4.588869 2.638097 22 O 4.518974 4.070477 5.011833 2.561319 3.537443 21 22 21 O 0.000000 22 O 3.949156 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): 1.2350977 0.7742012 0.7366400 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 435.2891037447 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000380 -0.000233 -0.000112 Rot= 1.000000 -0.000035 -0.000028 -0.000027 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) = -0.153939825711 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.49D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=5.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.10D-05 Max=3.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.85D-06 Max=5.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=9.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.50D-07 Max=2.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.93D-08 Max=5.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.15D-09 Max=7.30D-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 0.041780591 -0.009172625 0.004570755 2 6 -0.021137482 0.004419149 0.010529886 3 6 -0.010695464 0.004481350 0.005062024 4 8 -0.003518939 -0.001259219 0.000409115 5 6 -0.001052678 0.003430381 0.001342891 6 8 -0.001427302 0.002299203 0.000221996 7 6 -0.000930817 -0.001659416 0.000086648 8 1 -0.000023175 -0.000093451 -0.000023277 9 1 -0.000121237 -0.000197946 -0.000023789 10 1 -0.000121345 -0.000194532 -0.000030603 11 6 -0.000241857 0.000266835 -0.000198949 12 1 0.000065714 0.000019731 -0.000076628 13 1 -0.000047269 -0.000105264 0.000043415 14 1 -0.000067087 0.000086181 0.000020111 15 6 0.001767535 0.006641574 -0.009117881 16 1 -0.000664763 0.003227499 -0.000113573 17 6 -0.003673013 -0.007368658 -0.009240931 18 1 0.000391336 -0.002865215 -0.000212600 19 1 0.005178179 -0.002181477 0.000647841 20 1 0.002202670 -0.001619578 -0.002201836 21 8 -0.005364675 -0.001092132 -0.003239198 22 8 -0.002298921 0.002937608 0.001544582 ------------------------------------------------------------------- Cartesian Forces: Max 0.041780591 RMS 0.006777861 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 = 0.000001668 at pt 29 Maximum DWI gradient std dev = 0.002046557 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.40019 # 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 -1.647847 -0.909392 0.209610 2 6 0 0.136218 -1.370136 -0.085655 3 6 0 1.448716 -0.682401 0.237320 4 8 0 1.686510 0.352102 -0.648862 5 6 0 -1.421663 0.393543 0.894403 6 8 0 -1.297227 1.603981 0.263021 7 6 0 2.860834 1.178205 -0.399588 8 1 0 2.618113 1.874189 0.410726 9 1 0 3.722020 0.555462 -0.133714 10 1 0 3.003654 1.692654 -1.354494 11 6 0 -1.224297 1.729727 -1.172911 12 1 0 -1.277193 2.819606 -1.305209 13 1 0 -0.254530 1.340832 -1.512774 14 1 0 -2.068766 1.238095 -1.659662 15 6 0 -1.695248 -1.197360 -1.232727 16 1 0 -2.560795 -1.363659 -1.839275 17 6 0 -0.366873 -1.293619 -1.471827 18 1 0 0.220949 -1.278883 -2.367782 19 1 0 -2.259799 -1.570381 0.849387 20 1 0 0.118206 -2.354500 0.416089 21 8 0 2.255762 -0.970146 1.089410 22 8 0 -1.291478 0.442058 2.098553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.866107 0.000000 3 C 3.104995 1.516556 0.000000 4 O 3.666916 2.384682 1.382773 0.000000 5 C 1.489208 2.549131 3.135042 3.470464 0.000000 6 O 2.538273 3.319896 3.573291 3.361758 1.370871 7 C 5.005735 3.743811 2.421071 1.457264 4.542013 8 H 5.097763 4.114832 2.816685 2.075419 4.329671 9 H 5.576660 4.070407 2.614935 2.109510 5.247925 10 H 5.554595 4.383244 3.254627 2.007453 5.131146 11 C 3.009270 3.555598 3.866795 3.262709 2.469438 12 H 4.041965 4.586826 4.698300 3.911892 3.277947 13 H 3.157759 3.088478 3.171332 2.343409 2.837966 14 H 2.878029 3.760628 4.433906 3.988584 2.766813 15 C 1.471566 2.167924 3.508665 3.765371 2.670300 16 H 2.288616 3.217002 4.566457 4.732918 3.443599 17 C 2.148431 1.476628 2.567320 2.757182 3.091625 18 H 3.204976 2.285522 2.941047 2.786156 4.017093 19 H 1.104856 2.579787 3.862152 4.638323 2.135766 20 H 2.291269 1.105008 2.144324 3.304450 3.186177 21 O 4.001988 2.456265 1.208379 2.256984 3.926975 22 O 2.349792 3.176968 3.498179 4.052751 1.212138 6 7 8 9 10 6 O 0.000000 7 C 4.231997 0.000000 8 H 3.927431 1.095407 0.000000 9 H 5.142920 1.095509 1.803903 0.000000 10 H 4.595845 1.094030 1.815929 1.816468 0.000000 11 C 1.443271 4.194102 4.158472 5.188918 4.232011 12 H 1.984310 4.542863 4.360235 5.611673 4.426974 13 H 2.076032 3.312268 3.498057 4.281537 3.280945 14 H 2.103772 5.088451 5.163135 6.027247 5.101883 15 C 3.200499 5.205315 5.544406 5.798880 5.517852 16 H 3.850084 6.158557 6.509013 6.787174 6.367037 17 C 3.503048 4.204486 4.742274 4.682809 4.504670 18 H 4.187707 4.108535 4.838220 4.540196 4.195264 19 H 3.368523 5.944370 5.987613 6.424006 6.573312 20 H 4.206715 4.546134 4.912369 4.664508 5.276384 21 O 4.464615 2.683028 2.946549 2.444059 3.690869 22 O 2.172389 4.901460 4.492734 5.489175 5.651167 11 12 13 14 15 11 C 0.000000 12 H 1.099153 0.000000 13 H 1.098723 1.809888 0.000000 14 H 1.091677 1.803719 1.823070 0.000000 15 C 2.965334 4.039311 2.931981 2.500646 0.000000 16 H 3.435012 4.408238 3.569276 2.653955 1.069920 17 C 3.156762 4.216048 2.637163 3.056354 1.353150 18 H 3.545164 4.491225 2.796431 3.475545 2.228634 19 H 4.006578 4.987963 4.251596 3.770856 2.189305 20 H 4.583464 5.628620 4.185083 4.690237 2.710384 21 O 4.951588 5.707731 4.291101 5.579899 4.588511 22 O 3.516401 4.151930 3.863254 3.919443 3.734721 16 17 18 19 20 16 H 0.000000 17 C 2.225582 0.000000 18 H 2.832773 1.071675 0.000000 19 H 2.713344 3.007956 4.072991 0.000000 20 H 3.639434 2.219234 2.986209 2.541161 0.000000 21 O 5.650776 3.680053 4.023427 4.561599 2.634187 22 O 4.514230 4.076161 5.019683 2.558901 3.555085 21 22 21 O 0.000000 22 O 3.949127 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): 1.2339180 0.7753460 0.7377653 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 435.3813424428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000370 -0.000218 -0.000104 Rot= 1.000000 -0.000033 -0.000028 -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) = -0.157061857957 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.49D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.90D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.94D-05 Max=3.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.47D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.88D-07 Max=1.00D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.20D-07 Max=2.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=4.26D-08 Max=4.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.01D-09 Max=6.79D-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 0.043655726 -0.009308434 0.004378026 2 6 -0.021186683 0.004279868 0.010032602 3 6 -0.011306287 0.004612074 0.005198097 4 8 -0.003946368 -0.001304465 0.000465799 5 6 -0.000681468 0.003281248 0.001494528 6 8 -0.001726264 0.002359153 0.000259733 7 6 -0.001095253 -0.001857392 0.000101564 8 1 -0.000024284 -0.000104181 -0.000024201 9 1 -0.000142865 -0.000226067 -0.000025027 10 1 -0.000134266 -0.000216783 -0.000032230 11 6 -0.000255491 0.000274654 -0.000177303 12 1 0.000076917 0.000020457 -0.000079354 13 1 -0.000051726 -0.000115195 0.000049443 14 1 -0.000073695 0.000099595 0.000018730 15 6 0.001764384 0.007119520 -0.008731471 16 1 -0.000674976 0.003298380 -0.000007994 17 6 -0.003288482 -0.007821301 -0.009486991 18 1 0.000400547 -0.002926768 -0.000214623 19 1 0.005249113 -0.002123836 0.000612740 20 1 0.002144119 -0.001474246 -0.002160389 21 8 -0.006024512 -0.001163891 -0.003425901 22 8 -0.002678186 0.003297611 0.001754224 ------------------------------------------------------------------- Cartesian Forces: Max 0.043655726 RMS 0.006992127 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 = 0.000001596 at pt 29 Maximum DWI gradient std dev = 0.001766710 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.57521 # 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 -1.629008 -0.913339 0.211430 2 6 0 0.127280 -1.368344 -0.081538 3 6 0 1.443810 -0.680420 0.239539 4 8 0 1.685184 0.351683 -0.648705 5 6 0 -1.421857 0.394902 0.895066 6 8 0 -1.297827 1.604737 0.263111 7 6 0 2.860331 1.177373 -0.399542 8 1 0 2.617987 1.873635 0.410603 9 1 0 3.721240 0.554245 -0.133844 10 1 0 3.002944 1.691503 -1.354661 11 6 0 -1.224407 1.729845 -1.172980 12 1 0 -1.276774 2.819711 -1.305613 13 1 0 -0.254804 1.340225 -1.512508 14 1 0 -2.069156 1.238633 -1.659572 15 6 0 -1.694469 -1.194245 -1.236334 16 1 0 -2.564319 -1.346889 -1.839111 17 6 0 -0.368201 -1.297026 -1.475893 18 1 0 0.223026 -1.293778 -2.368957 19 1 0 -2.233247 -1.580967 0.852428 20 1 0 0.128853 -2.361898 0.405485 21 8 0 2.253738 -0.970528 1.088297 22 8 0 -1.292394 0.443166 2.099145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.837772 0.000000 3 C 3.081761 1.519731 0.000000 4 O 3.650202 2.388982 1.382923 0.000000 5 C 1.490558 2.542168 3.130189 3.469697 0.000000 6 O 2.540287 3.314954 3.569184 3.361533 1.370567 7 C 4.989842 3.748516 2.422055 1.457676 4.541521 8 H 5.083686 4.117797 2.816230 2.075715 4.329169 9 H 5.558612 4.076227 2.617345 2.109890 5.247427 10 H 5.540110 4.387818 3.255517 2.007482 5.130430 11 C 3.011098 3.552053 3.863156 3.261888 2.469388 12 H 4.044892 4.583615 4.694676 3.910995 3.277764 13 H 3.152610 3.087071 3.168275 2.342418 2.837616 14 H 2.885371 3.756441 4.430611 3.987931 2.767138 15 C 1.476216 2.163940 3.505854 3.762612 2.672559 16 H 2.295102 3.214690 4.563997 4.728688 3.437263 17 C 2.141007 1.481491 2.570272 2.760230 3.097460 18 H 3.198932 2.290637 2.944618 2.793692 4.026305 19 H 1.105310 2.547467 3.835019 4.619809 2.136405 20 H 2.286056 1.106500 2.141032 3.301061 3.200677 21 O 3.980940 2.459389 1.208526 2.255808 3.925779 22 O 2.348804 3.170555 3.493908 4.052779 1.211981 6 7 8 9 10 6 O 0.000000 7 C 4.232260 0.000000 8 H 3.927806 1.095375 0.000000 9 H 5.143164 1.095467 1.803990 0.000000 10 H 4.595797 1.094038 1.815908 1.816507 0.000000 11 C 1.443399 4.193867 4.158414 5.188570 4.231428 12 H 1.984313 4.542452 4.360002 5.611196 4.426200 13 H 2.076219 3.311991 3.497973 4.281052 3.280432 14 H 2.103733 5.088346 5.163154 6.027015 5.101398 15 C 3.199994 5.202979 5.542704 5.796775 5.514275 16 H 3.838676 6.153949 6.503022 6.784578 6.360891 17 C 3.508357 4.207684 4.746502 4.685277 4.506730 18 H 4.200258 4.115891 4.847092 4.544053 4.203408 19 H 3.372093 5.926247 5.971931 6.402169 6.557286 20 H 4.217805 4.542629 4.912795 4.658327 5.271486 21 O 4.463915 2.682368 2.946389 2.443792 3.689954 22 O 2.172625 4.901799 4.493162 5.489545 5.651288 11 12 13 14 15 11 C 0.000000 12 H 1.099155 0.000000 13 H 1.098733 1.810002 0.000000 14 H 1.091632 1.803598 1.823135 0.000000 15 C 2.962308 4.036224 2.927873 2.497681 0.000000 16 H 3.421313 4.393512 3.558245 2.638625 1.069243 17 C 3.160188 4.219244 2.639941 3.058847 1.351643 18 H 3.559174 4.505651 2.810658 3.488614 2.229244 19 H 4.010176 4.993791 4.247414 3.779843 2.191521 20 H 4.589686 5.634954 4.187076 4.696756 2.717257 21 O 4.950039 5.706244 4.289120 5.578404 4.587189 22 O 3.516670 4.152179 3.863334 3.919705 3.737406 16 17 18 19 20 16 H 0.000000 17 C 2.226510 0.000000 18 H 2.837755 1.071039 0.000000 19 H 2.721908 2.996682 4.061167 0.000000 20 H 3.649881 2.218242 2.974438 2.527672 0.000000 21 O 5.650225 3.681880 4.022548 4.534458 2.630073 22 O 4.509096 4.082071 5.027665 2.556681 3.571668 21 22 21 O 0.000000 22 O 3.949101 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): 1.2327744 0.7765338 0.7389226 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 435.4809370248 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000359 -0.000204 -0.000095 Rot= 1.000000 -0.000030 -0.000029 -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) = -0.160232296506 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.49D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=4.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.80D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.22D-06 Max=4.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.83D-07 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.90D-07 Max=1.73D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=3.65D-08 Max=3.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.98D-09 Max=5.85D-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 0.044637726 -0.009196336 0.004151126 2 6 -0.020606437 0.003994655 0.009261221 3 6 -0.011721527 0.004667404 0.005214804 4 8 -0.004358935 -0.001310821 0.000519528 5 6 -0.000207595 0.003052816 0.001618326 6 8 -0.002037663 0.002369826 0.000299334 7 6 -0.001266494 -0.002048670 0.000114996 8 1 -0.000025078 -0.000114609 -0.000024603 9 1 -0.000165547 -0.000254490 -0.000025863 10 1 -0.000145805 -0.000237826 -0.000033343 11 6 -0.000264361 0.000278970 -0.000146094 12 1 0.000088627 0.000020994 -0.000079785 13 1 -0.000055922 -0.000124457 0.000055308 14 1 -0.000079545 0.000112927 0.000016770 15 6 0.001824424 0.007503900 -0.008150457 16 1 -0.000669159 0.003316354 0.000107520 17 6 -0.002872144 -0.008174545 -0.009599585 18 1 0.000398047 -0.002941273 -0.000217715 19 1 0.005208242 -0.002020468 0.000570644 20 1 0.002040393 -0.001309752 -0.002068463 21 8 -0.006654154 -0.001220749 -0.003541389 22 8 -0.003067094 0.003636149 0.001957720 ------------------------------------------------------------------- Cartesian Forces: Max 0.044637726 RMS 0.007066971 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 = 0.000001540 at pt 29 Maximum DWI gradient std dev = 0.001563512 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.75023 # 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 -1.609868 -0.917203 0.213156 2 6 0 0.118685 -1.366701 -0.077786 3 6 0 1.438752 -0.678423 0.241749 4 8 0 1.683723 0.351268 -0.648530 5 6 0 -1.421831 0.396154 0.895780 6 8 0 -1.298531 1.605491 0.263214 7 6 0 2.859753 1.176459 -0.399490 8 1 0 2.617858 1.873027 0.410479 9 1 0 3.720339 0.552878 -0.133977 10 1 0 3.002177 1.690243 -1.354833 11 6 0 -1.224521 1.729964 -1.173034 12 1 0 -1.276292 2.819819 -1.306015 13 1 0 -0.255099 1.339570 -1.512212 14 1 0 -2.069574 1.239240 -1.659494 15 6 0 -1.693649 -1.190973 -1.239670 16 1 0 -2.567788 -1.330081 -1.838343 17 6 0 -0.369349 -1.300577 -1.479996 18 1 0 0.225066 -1.308699 -2.370158 19 1 0 -2.207055 -1.590958 0.855247 20 1 0 0.138930 -2.368430 0.395393 21 8 0 2.251511 -0.970926 1.087155 22 8 0 -1.293440 0.444382 2.099804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.809583 0.000000 3 C 3.058090 1.522631 0.000000 4 O 3.633079 2.393013 1.383066 0.000000 5 C 1.492059 2.535483 3.124964 3.468627 0.000000 6 O 2.542327 3.310394 3.565030 3.361278 1.370343 7 C 4.973557 3.752946 2.423018 1.458083 4.540766 8 H 5.069319 4.120692 2.815788 2.076020 4.328482 9 H 5.540103 4.081648 2.619715 2.110264 5.246605 10 H 5.525244 4.392070 3.256371 2.007496 5.129500 11 C 3.012891 3.548676 3.859399 3.260950 2.469407 12 H 4.047776 4.580551 4.690920 3.909951 3.277687 13 H 3.147272 3.085643 3.165092 2.341307 2.837203 14 H 2.892818 3.752493 4.427245 3.987202 2.767632 15 C 1.480768 2.159956 3.502748 3.759600 2.674509 16 H 2.301462 3.212170 4.561118 4.724186 3.430529 17 C 2.133689 1.486184 2.573074 2.763156 3.103373 18 H 3.192767 2.295572 2.948277 2.801280 4.035485 19 H 1.105829 2.515931 3.808019 4.601276 2.137015 20 H 2.279816 1.108048 2.137584 3.297411 3.213920 21 O 3.959420 2.462250 1.208655 2.254592 3.924153 22 O 2.348080 3.164809 3.489689 4.052840 1.211811 6 7 8 9 10 6 O 0.000000 7 C 4.232560 0.000000 8 H 3.928277 1.095340 0.000000 9 H 5.143423 1.095426 1.804076 0.000000 10 H 4.595796 1.094047 1.815885 1.816548 0.000000 11 C 1.443530 4.193570 4.158348 5.188141 4.230793 12 H 1.984329 4.541947 4.359721 5.610616 4.425339 13 H 2.076440 3.311655 3.497885 4.280482 3.279876 14 H 2.103676 5.088203 5.163186 6.026722 5.100870 15 C 3.199217 5.200394 5.540774 5.794379 5.510485 16 H 3.826897 6.149084 6.496771 6.781662 6.354577 17 C 3.513886 4.210736 4.750691 4.687495 4.508642 18 H 4.212896 4.123240 4.856004 4.547846 4.211517 19 H 3.375383 5.908088 5.956241 6.380328 6.541164 20 H 4.227980 4.538827 4.912766 4.651963 5.266336 21 O 4.463138 2.681666 2.946213 2.443480 3.688987 22 O 2.172848 4.902185 4.493674 5.489947 5.651461 11 12 13 14 15 11 C 0.000000 12 H 1.099158 0.000000 13 H 1.098740 1.810107 0.000000 14 H 1.091589 1.803461 1.823205 0.000000 15 C 2.959120 4.032993 2.923585 2.494695 0.000000 16 H 3.407474 4.378699 3.547101 2.623283 1.068588 17 C 3.163815 4.222615 2.642814 3.061642 1.350385 18 H 3.573217 4.520081 2.824882 3.501772 2.230096 19 H 4.013455 4.999233 4.242993 3.788515 2.193684 20 H 4.595192 5.640529 4.188493 4.702694 2.723634 21 O 4.948340 5.704595 4.286980 5.576799 4.585501 22 O 3.516951 4.152421 3.863441 3.920014 3.739872 16 17 18 19 20 16 H 0.000000 17 C 2.227648 0.000000 18 H 2.843117 1.070412 0.000000 19 H 2.730131 2.985774 4.049459 0.000000 20 H 3.659790 2.217147 2.962890 2.513876 0.000000 21 O 5.649175 3.683455 4.021639 4.507442 2.625748 22 O 4.503520 4.088251 5.035843 2.554648 3.587285 21 22 21 O 0.000000 22 O 3.949080 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): 1.2316623 0.7777678 0.7401151 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 435.5879753815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000348 -0.000191 -0.000086 Rot= 1.000000 -0.000027 -0.000029 -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) = -0.163390565036 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.49D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=4.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.69D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.65D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.00D-06 Max=4.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.39D-07 Max=9.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.62D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.11D-08 Max=3.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=4.84D-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 0.044709205 -0.008840821 0.003916692 2 6 -0.019411169 0.003563480 0.008254784 3 6 -0.011933797 0.004652451 0.005114078 4 8 -0.004752328 -0.001274059 0.000568054 5 6 0.000352510 0.002766996 0.001715069 6 8 -0.002355066 0.002334532 0.000339725 7 6 -0.001442439 -0.002230703 0.000126158 8 1 -0.000025507 -0.000124626 -0.000024468 9 1 -0.000189087 -0.000282965 -0.000026300 10 1 -0.000155617 -0.000257330 -0.000033914 11 6 -0.000268368 0.000280263 -0.000105742 12 1 0.000100830 0.000021414 -0.000077773 13 1 -0.000059824 -0.000133032 0.000061006 14 1 -0.000084629 0.000126145 0.000014329 15 6 0.001953586 0.007797311 -0.007412203 16 1 -0.000647809 0.003288603 0.000227103 17 6 -0.002445647 -0.008436582 -0.009594690 18 1 0.000383123 -0.002915940 -0.000223909 19 1 0.005067060 -0.001880751 0.000526013 20 1 0.001905494 -0.001141191 -0.001937448 21 8 -0.007241554 -0.001261737 -0.003579168 22 8 -0.003458967 0.003948544 0.002152605 ------------------------------------------------------------------- Cartesian Forces: Max 0.044709205 RMS 0.007006614 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= -0.0008597456 Current lowest Hessian eigenvalue = 0.0000497479 Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001500 at pt 29 Maximum DWI gradient std dev = 0.001430936 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 1.92525 # 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 -1.590466 -0.920949 0.214819 2 6 0 0.110546 -1.365243 -0.074436 3 6 0 1.433533 -0.676403 0.243939 4 8 0 1.682104 0.350863 -0.648337 5 6 0 -1.421543 0.397300 0.896546 6 8 0 -1.299354 1.606244 0.263332 7 6 0 2.859084 1.175446 -0.399433 8 1 0 2.617725 1.872355 0.410353 9 1 0 3.719293 0.551332 -0.134114 10 1 0 3.001347 1.688858 -1.355011 11 6 0 -1.224638 1.730086 -1.173070 12 1 0 -1.275734 2.819931 -1.306408 13 1 0 -0.255420 1.338858 -1.511881 14 1 0 -2.070026 1.239930 -1.659427 15 6 0 -1.692742 -1.187518 -1.242726 16 1 0 -2.571186 -1.313146 -1.836938 17 6 0 -0.370333 -1.304304 -1.484165 18 1 0 0.227039 -1.323733 -2.371427 19 1 0 -2.181241 -1.600359 0.857887 20 1 0 0.148479 -2.374209 0.385816 21 8 0 2.249050 -0.971344 1.085988 22 8 0 -1.294637 0.445723 2.100541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.781715 0.000000 3 C 3.034010 1.525175 0.000000 4 O 3.615558 2.396702 1.383192 0.000000 5 C 1.493676 2.529162 3.119326 3.467196 0.000000 6 O 2.544368 3.306304 3.560832 3.360985 1.370196 7 C 4.956881 3.757018 2.423936 1.458483 4.539696 8 H 5.054666 4.123470 2.815345 2.076331 4.327569 9 H 5.521132 4.086548 2.622013 2.110628 5.245396 10 H 5.510009 4.395923 3.257167 2.007491 5.128312 11 C 3.014640 3.545529 3.855512 3.259870 2.469494 12 H 4.050602 4.577687 4.687009 3.908729 3.277714 13 H 3.141746 3.084208 3.161762 2.340051 2.836705 14 H 2.900375 3.748869 4.423805 3.986380 2.768312 15 C 1.485246 2.156000 3.499286 3.756261 2.676132 16 H 2.307669 3.209488 4.557769 4.719341 3.423338 17 C 2.126553 1.490736 2.575759 2.765987 3.109386 18 H 3.186570 2.300318 2.952084 2.809008 4.044679 19 H 1.106414 2.485316 3.781167 4.582731 2.137587 20 H 2.272693 1.109632 2.134020 3.293554 3.226000 21 O 3.937431 2.464739 1.208763 2.253341 3.922032 22 O 2.347606 3.159851 3.485548 4.052939 1.211632 6 7 8 9 10 6 O 0.000000 7 C 4.232901 0.000000 8 H 3.928860 1.095303 0.000000 9 H 5.143697 1.095387 1.804161 0.000000 10 H 4.595856 1.094056 1.815860 1.816591 0.000000 11 C 1.443665 4.193200 4.158272 5.187615 4.230101 12 H 1.984359 4.541327 4.359381 5.609912 4.424377 13 H 2.076698 3.311250 3.497794 4.279811 3.279274 14 H 2.103598 5.088012 5.163232 6.026355 5.100297 15 C 3.198136 5.197486 5.538557 5.791609 5.506416 16 H 3.814647 6.143887 6.490188 6.778349 6.348024 17 C 3.519676 4.213661 4.754877 4.689463 4.510424 18 H 4.225707 4.130656 4.865045 4.551623 4.219667 19 H 3.378392 5.889892 5.940548 6.358470 6.524959 20 H 4.237362 4.534760 4.912340 4.645409 5.260974 21 O 4.462275 2.680920 2.946019 2.443114 3.687967 22 O 2.173055 4.902627 4.494284 5.490384 5.651698 11 12 13 14 15 11 C 0.000000 12 H 1.099160 0.000000 13 H 1.098743 1.810204 0.000000 14 H 1.091548 1.803310 1.823280 0.000000 15 C 2.955738 4.029590 2.919060 2.491683 0.000000 16 H 3.393402 4.363713 3.535754 2.607848 1.067958 17 C 3.167671 4.226188 2.645804 3.064767 1.349332 18 H 3.587372 4.534595 2.839186 3.515085 2.231161 19 H 4.016434 5.004307 4.238347 3.796905 2.195825 20 H 4.600089 5.645450 4.189421 4.708161 2.729557 21 O 4.946472 5.702757 4.284662 5.575075 4.583380 22 O 3.517245 4.152653 3.863580 3.920376 3.742111 16 17 18 19 20 16 H 0.000000 17 C 2.228964 0.000000 18 H 2.848834 1.069798 0.000000 19 H 2.737998 2.975272 4.037922 0.000000 20 H 3.669205 2.216008 2.951620 2.499858 0.000000 21 O 5.647566 3.684796 4.020750 4.480533 2.621196 22 O 4.497437 4.094758 5.044301 2.552784 3.602066 21 22 21 O 0.000000 22 O 3.949065 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): 1.2305755 0.7790519 0.7413458 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 435.7024587217 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000336 -0.000180 -0.000076 Rot= 1.000000 -0.000024 -0.000030 -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) = -0.166479350227 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.59D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=9.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.42D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=2.76D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.57D-09 Max=3.86D-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 0.043858050 -0.008250882 0.003692214 2 6 -0.017625055 0.002984679 0.007045908 3 6 -0.011933657 0.004569596 0.004896999 4 8 -0.005121358 -0.001189521 0.000608987 5 6 0.000979860 0.002445112 0.001787446 6 8 -0.002671470 0.002257249 0.000379667 7 6 -0.001620567 -0.002400163 0.000134174 8 1 -0.000025478 -0.000134075 -0.000023778 9 1 -0.000213274 -0.000311186 -0.000026343 10 1 -0.000163291 -0.000274876 -0.000033913 11 6 -0.000267341 0.000278957 -0.000056675 12 1 0.000113526 0.000021797 -0.000073197 13 1 -0.000063380 -0.000140883 0.000066536 14 1 -0.000088951 0.000139248 0.000011497 15 6 0.002149836 0.008002969 -0.006547271 16 1 -0.000611157 0.003220952 0.000345066 17 6 -0.002021925 -0.008614794 -0.009481211 18 1 0.000354946 -0.002856841 -0.000234851 19 1 0.004836843 -0.001712947 0.000482117 20 1 0.001752135 -0.000980255 -0.001778514 21 8 -0.007772361 -0.001284932 -0.003531752 22 8 -0.003845932 0.004230797 0.002336895 ------------------------------------------------------------------- Cartesian Forces: Max 0.043858050 RMS 0.006816327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001468 at pt 29 Maximum DWI gradient std dev = 0.001369447 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 2.10026 # 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 -1.570855 -0.924533 0.216451 2 6 0 0.103007 -1.364025 -0.071537 3 6 0 1.428148 -0.674352 0.246094 4 8 0 1.680297 0.350479 -0.648124 5 6 0 -1.420947 0.398343 0.897373 6 8 0 -1.300319 1.606996 0.263469 7 6 0 2.858306 1.174319 -0.399371 8 1 0 2.617588 1.871605 0.410229 9 1 0 3.718071 0.549570 -0.134256 10 1 0 3.000447 1.687327 -1.355194 11 6 0 -1.224759 1.730212 -1.173083 12 1 0 -1.275084 2.820051 -1.306786 13 1 0 -0.255773 1.338075 -1.511506 14 1 0 -2.070518 1.240719 -1.659373 15 6 0 -1.691696 -1.183845 -1.245489 16 1 0 -2.574491 -1.295973 -1.834854 17 6 0 -0.371165 -1.308249 -1.488429 18 1 0 0.228903 -1.338990 -2.372825 19 1 0 -2.155819 -1.609171 0.860398 20 1 0 0.157567 -2.379362 0.376740 21 8 0 2.246318 -0.971784 1.084806 22 8 0 -1.296013 0.447211 2.101369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.754395 0.000000 3 C 3.009566 1.527265 0.000000 4 O 3.597657 2.399963 1.383287 0.000000 5 C 1.495369 2.523324 3.113227 3.465338 0.000000 6 O 2.546378 3.302804 3.556597 3.360641 1.370119 7 C 4.939826 3.760630 2.424780 1.458867 4.538247 8 H 5.039741 4.126078 2.814890 2.076644 4.326381 9 H 5.501701 4.090779 2.624195 2.110976 5.243723 10 H 5.494423 4.399282 3.257879 2.007462 5.126818 11 C 3.016332 3.542692 3.851481 3.258618 2.469646 12 H 4.053349 4.575092 4.682921 3.907288 3.277844 13 H 3.136028 3.082787 3.158260 2.338619 2.836093 14 H 2.908040 3.745681 4.420291 3.985445 2.769204 15 C 1.489669 2.152112 3.495401 3.752510 2.677402 16 H 2.313678 3.206698 4.553886 4.714059 3.415616 17 C 2.119695 1.495169 2.578356 2.768752 3.115533 18 H 3.180449 2.304865 2.956124 2.816992 4.053952 19 H 1.107059 2.455788 3.754474 4.564171 2.138111 20 H 2.264876 1.111233 2.130376 3.289542 3.237037 21 O 3.914981 2.466732 1.208845 2.252067 3.919338 22 O 2.347368 3.155844 3.481523 4.053084 1.211447 6 7 8 9 10 6 O 0.000000 7 C 4.233288 0.000000 8 H 3.929574 1.095265 0.000000 9 H 5.143985 1.095351 1.804246 0.000000 10 H 4.595989 1.094065 1.815835 1.816636 0.000000 11 C 1.443805 4.192739 4.158184 5.186969 4.229346 12 H 1.984399 4.540566 4.358966 5.609056 4.423299 13 H 2.077000 3.310762 3.497702 4.279018 3.278624 14 H 2.103494 5.087762 5.163295 6.025898 5.099674 15 C 3.196705 5.194167 5.535983 5.788363 5.501988 16 H 3.801802 6.138259 6.483181 6.774541 6.341142 17 C 3.525780 4.216476 4.759098 4.691175 4.512094 18 H 4.238797 4.138236 4.874333 4.555452 4.227957 19 H 3.381115 5.871651 5.924852 6.336568 6.508673 20 H 4.246094 4.530451 4.911573 4.638636 5.255428 21 O 4.461315 2.680125 2.945804 2.442681 3.686894 22 O 2.173246 4.903137 4.495012 5.490859 5.652016 11 12 13 14 15 11 C 0.000000 12 H 1.099162 0.000000 13 H 1.098743 1.810292 0.000000 14 H 1.091509 1.803142 1.823361 0.000000 15 C 2.952118 4.025979 2.914227 2.488638 0.000000 16 H 3.378981 4.348444 3.524091 2.592217 1.067356 17 C 3.171800 4.230003 2.648939 3.068267 1.348443 18 H 3.601739 4.549290 2.853675 3.528634 2.232411 19 H 4.019129 5.009031 4.233481 3.805049 2.197970 20 H 4.604495 5.649836 4.189948 4.713291 2.735081 21 O 4.944413 5.700702 4.282142 5.573219 4.580742 22 O 3.517556 4.152870 3.863755 3.920803 3.744111 16 17 18 19 20 16 H 0.000000 17 C 2.230427 0.000000 18 H 2.854870 1.069198 0.000000 19 H 2.745498 2.965220 4.026615 0.000000 20 H 3.678182 2.214880 2.940675 2.485734 0.000000 21 O 5.645326 3.685914 4.019952 4.453699 2.616392 22 O 4.490773 4.101662 5.053147 2.551075 3.616179 21 22 21 O 0.000000 22 O 3.949057 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): 1.2295059 0.7803905 0.7426176 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 435.8242739407 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000325 -0.000170 -0.000066 Rot= 1.000000 -0.000021 -0.000030 -0.000012 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) = -0.169445069236 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.60D-06 Max=3.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=9.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.49D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.55D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=2.96D-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 0.042086624 -0.007442210 0.003486675 2 6 -0.015291681 0.002257449 0.005664290 3 6 -0.011709195 0.004418542 0.004563566 4 8 -0.005459591 -0.001052129 0.000639895 5 6 0.001652213 0.002107716 0.001839465 6 8 -0.002979039 0.002142788 0.000417908 7 6 -0.001797565 -0.002552632 0.000138021 8 1 -0.000024865 -0.000142728 -0.000022520 9 1 -0.000237818 -0.000338721 -0.000025988 10 1 -0.000168341 -0.000289924 -0.000033297 11 6 -0.000261044 0.000275453 0.000000659 12 1 0.000126730 0.000022212 -0.000065966 13 1 -0.000066525 -0.000147959 0.000071900 14 1 -0.000092496 0.000152264 0.000008342 15 6 0.002405188 0.008123736 -0.005581981 16 1 -0.000559274 0.003117981 0.000455735 17 6 -0.001608338 -0.008715061 -0.009262138 18 1 0.000312614 -0.002768947 -0.000251730 19 1 0.004528667 -0.001524314 0.000441008 20 1 0.001591370 -0.000835636 -0.001602343 21 8 -0.008229075 -0.001287274 -0.003390415 22 8 -0.004218558 0.004479394 0.002508911 ------------------------------------------------------------------- Cartesian Forces: Max 0.042086624 RMS 0.006504434 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 = 0.000001432 at pt 29 Maximum DWI gradient std dev = 0.001383101 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 2.27527 # 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 -1.551112 -0.927900 0.218087 2 6 0 0.096248 -1.363121 -0.069165 3 6 0 1.422599 -0.672266 0.248191 4 8 0 1.678263 0.350133 -0.647889 5 6 0 -1.419983 0.399287 0.898271 6 8 0 -1.301452 1.607746 0.263627 7 6 0 2.857395 1.173053 -0.399305 8 1 0 2.617448 1.870763 0.410105 9 1 0 3.716634 0.547545 -0.134403 10 1 0 2.999472 1.685624 -1.355383 11 6 0 -1.224882 1.730344 -1.173067 12 1 0 -1.274315 2.820181 -1.307138 13 1 0 -0.256164 1.337206 -1.511077 14 1 0 -2.071059 1.241632 -1.659336 15 6 0 -1.690452 -1.179908 -1.247934 16 1 0 -2.577665 -1.278431 -1.832045 17 6 0 -0.371848 -1.312467 -1.492822 18 1 0 0.230597 -1.354605 -2.374427 19 1 0 -2.130807 -1.617386 0.862828 20 1 0 0.166289 -2.384027 0.368133 21 8 0 2.243269 -0.972248 1.083621 22 8 0 -1.297605 0.448874 2.102308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.727925 0.000000 3 C 2.984830 1.528791 0.000000 4 O 3.579405 2.402693 1.383338 0.000000 5 C 1.497087 2.518128 3.106622 3.462970 0.000000 6 O 2.548314 3.300055 3.552344 3.360231 1.370108 7 C 4.922409 3.763656 2.425510 1.459228 4.536341 8 H 5.024567 4.128457 2.814406 2.076954 4.324859 9 H 5.481818 4.094153 2.626198 2.111301 5.241491 10 H 5.478515 4.402035 3.258470 2.007406 5.124960 11 C 3.017945 3.540270 3.847293 3.257153 2.469862 12 H 4.055987 4.572859 4.678630 3.905569 3.278075 13 H 3.130112 3.081407 3.154560 2.336967 2.835336 14 H 2.915807 3.743074 4.416708 3.984371 2.770343 15 C 1.494035 2.148339 3.491014 3.748243 2.678284 16 H 2.319423 3.203861 4.549387 4.708223 3.407285 17 C 2.113235 1.499493 2.580896 2.771481 3.121861 18 H 3.174538 2.309189 2.960503 2.825386 4.063386 19 H 1.107759 2.427558 3.727965 4.545593 2.138573 20 H 2.256609 1.112828 2.126694 3.285422 3.247174 21 O 3.892099 2.468075 1.208896 2.250788 3.915977 22 O 2.347352 3.153005 3.477673 4.053285 1.211255 6 7 8 9 10 6 O 0.000000 7 C 4.233727 0.000000 8 H 3.930447 1.095225 0.000000 9 H 5.144282 1.095319 1.804330 0.000000 10 H 4.596217 1.094075 1.815810 1.816683 0.000000 11 C 1.443947 4.192168 4.158083 5.186175 4.228523 12 H 1.984449 4.539628 4.358456 5.608008 4.422082 13 H 2.077353 3.310171 3.497609 4.278074 3.277926 14 H 2.103360 5.087440 5.163380 6.025327 5.099000 15 C 3.194864 5.190329 5.532964 5.784516 5.497110 16 H 3.788216 6.132080 6.475636 6.770108 6.333821 17 C 3.532269 4.219195 4.763400 4.692614 4.513672 18 H 4.252297 4.146111 4.884023 4.559422 4.236522 19 H 3.383541 5.853349 5.909152 6.314583 6.492311 20 H 4.254343 4.525908 4.910518 4.631588 5.249714 21 O 4.460247 2.679279 2.945564 2.442162 3.685765 22 O 2.173418 4.903726 4.495883 5.491375 5.652438 11 12 13 14 15 11 C 0.000000 12 H 1.099165 0.000000 13 H 1.098737 1.810370 0.000000 14 H 1.091473 1.802959 1.823448 0.000000 15 C 2.948207 4.022112 2.909002 2.485552 0.000000 16 H 3.364075 4.332767 3.511972 2.576276 1.066789 17 C 3.176257 4.234112 2.652260 3.072209 1.347687 18 H 3.616435 4.564286 2.868477 3.542517 2.233817 19 H 4.021550 5.013415 4.228396 3.812986 2.200140 20 H 4.608547 5.653818 4.190164 4.718237 2.740267 21 O 4.942136 5.698389 4.279392 5.571221 4.577492 22 O 3.517887 4.153066 3.863973 3.921308 3.745848 16 17 18 19 20 16 H 0.000000 17 C 2.232008 0.000000 18 H 2.861173 1.068617 0.000000 19 H 2.752619 2.955673 4.015607 0.000000 20 H 3.686788 2.213817 2.930099 2.471662 0.000000 21 O 5.642362 3.686820 4.019345 4.426906 2.611301 22 O 4.483444 4.109052 5.062518 2.549503 3.629831 21 22 21 O 0.000000 22 O 3.949063 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): 1.2284431 0.7817884 0.7439330 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 435.9531131410 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000313 -0.000163 -0.000056 Rot= 1.000000 -0.000018 -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) = -0.172239361374 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.44D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=1.00D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.41D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-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 0.039427367 -0.006441615 0.003300564 2 6 -0.012488626 0.001386402 0.004142608 3 6 -0.011247126 0.004196084 0.004113218 4 8 -0.005758702 -0.000856780 0.000658360 5 6 0.002342919 0.001775173 0.001876045 6 8 -0.003268635 0.001996937 0.000453401 7 6 -0.001968914 -0.002682097 0.000136490 8 1 -0.000023500 -0.000150256 -0.000020687 9 1 -0.000262305 -0.000364954 -0.000025238 10 1 -0.000170174 -0.000301775 -0.000032023 11 6 -0.000249110 0.000270220 0.000065711 12 1 0.000140466 0.000022735 -0.000056034 13 1 -0.000069191 -0.000154194 0.000077089 14 1 -0.000095245 0.000165208 0.000004943 15 6 0.002706411 0.008161520 -0.004542088 16 1 -0.000492200 0.002983264 0.000553291 17 6 -0.001209546 -0.008741421 -0.008936328 18 1 0.000255341 -0.002656273 -0.000275195 19 1 0.004153961 -0.001321460 0.000403533 20 1 0.001432329 -0.000713356 -0.001419050 21 8 -0.008590202 -0.001264306 -0.003145499 22 8 -0.004565320 0.004690944 0.002666890 ------------------------------------------------------------------- Cartesian Forces: Max 0.039427367 RMS 0.006085180 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 = 0.000001373 at pt 29 Maximum DWI gradient std dev = 0.001474033 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17499 NET REACTION COORDINATE UP TO THIS POINT = 2.45026 # 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 -1.531354 -0.930979 0.219762 2 6 0 0.090495 -1.362635 -0.067422 3 6 0 1.416901 -0.670146 0.250194 4 8 0 1.675954 0.349846 -0.647630 5 6 0 -1.418582 0.400139 0.899259 6 8 0 -1.302786 1.608496 0.263812 7 6 0 2.856324 1.171624 -0.399235 8 1 0 2.617308 1.869810 0.409985 9 1 0 3.714927 0.545196 -0.134557 10 1 0 2.998418 1.683720 -1.355578 11 6 0 -1.225008 1.730483 -1.173013 12 1 0 -1.273397 2.820326 -1.307448 13 1 0 -0.256601 1.336230 -1.510582 14 1 0 -2.071659 1.242700 -1.659317 15 6 0 -1.688942 -1.175649 -1.250019 16 1 0 -2.580648 -1.260380 -1.828462 17 6 0 -0.372380 -1.317026 -1.497376 18 1 0 0.232028 -1.370732 -2.376331 19 1 0 -2.106253 -1.624976 0.865229 20 1 0 0.174757 -2.388361 0.359945 21 8 0 2.239851 -0.972734 1.082457 22 8 0 -1.299456 0.450748 2.103383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.702702 0.000000 3 C 2.959927 1.529632 0.000000 4 O 3.560857 2.404769 1.383322 0.000000 5 C 1.498769 2.513793 3.099477 3.459992 0.000000 6 O 2.550121 3.298267 3.548111 3.359735 1.370156 7 C 4.904672 3.765950 2.426069 1.459551 4.533883 8 H 5.009192 4.130545 2.813874 2.077254 4.322931 9 H 5.461511 4.096442 2.627930 2.111591 5.238581 10 H 5.462342 4.404048 3.258893 2.007317 5.122671 11 C 3.019446 3.538398 3.842945 3.255421 2.470142 12 H 4.058472 4.571108 4.674114 3.903498 3.278405 13 H 3.123991 3.080107 3.150633 2.335040 2.834396 14 H 2.923653 3.741231 4.413079 3.983127 2.771774 15 C 1.498317 2.144737 3.486035 3.743333 2.678731 16 H 2.324811 3.201051 4.544182 4.701687 3.398262 17 C 2.107324 1.503696 2.583405 2.774204 3.128427 18 H 3.169005 2.313257 2.965364 2.834382 4.073081 19 H 1.108499 2.400908 3.701700 4.527003 2.138958 20 H 2.248205 1.114386 2.123024 3.281246 3.256581 21 O 3.868846 2.468597 1.208911 2.249533 3.911837 22 O 2.347547 3.151621 3.474091 4.053557 1.211060 6 7 8 9 10 6 O 0.000000 7 C 4.234227 0.000000 8 H 3.931512 1.095184 0.000000 9 H 5.144584 1.095293 1.804410 0.000000 10 H 4.596568 1.094086 1.815788 1.816732 0.000000 11 C 1.444090 4.191458 4.157967 5.185196 4.227628 12 H 1.984503 4.538464 4.357825 5.606716 4.420700 13 H 2.077764 3.309454 3.497519 4.276940 3.277182 14 H 2.103187 5.087029 5.163496 6.024615 5.098278 15 C 3.192533 5.185843 5.529397 5.779911 5.491674 16 H 3.773724 6.125194 6.467418 6.764887 6.325925 17 C 3.539226 4.221827 4.767828 4.693743 4.515182 18 H 4.266358 4.154445 4.894306 4.563652 4.245531 19 H 3.385647 5.834982 5.893455 6.292484 6.475888 20 H 4.262304 4.521133 4.909234 4.624185 5.243846 21 O 4.459058 2.678381 2.945293 2.441533 3.684588 22 O 2.173572 4.904413 4.496930 5.491934 5.652995 11 12 13 14 15 11 C 0.000000 12 H 1.099168 0.000000 13 H 1.098726 1.810436 0.000000 14 H 1.091440 1.802758 1.823542 0.000000 15 C 2.943938 4.017934 2.903280 2.482420 0.000000 16 H 3.348528 4.316541 3.499232 2.559901 1.066263 17 C 3.181116 4.238583 2.655814 3.076682 1.347037 18 H 3.631593 4.579714 2.883735 3.556840 2.235344 19 H 4.023697 5.017458 4.223083 3.820746 2.202343 20 H 4.612394 5.657540 4.190169 4.723178 2.745183 21 O 4.939613 5.695775 4.276381 5.569074 4.573514 22 O 3.518244 4.153233 3.864243 3.921912 3.747289 16 17 18 19 20 16 H 0.000000 17 C 2.233669 0.000000 18 H 2.867662 1.068061 0.000000 19 H 2.759339 2.946702 4.004985 0.000000 20 H 3.695095 2.212862 2.919941 2.457860 0.000000 21 O 5.638564 3.687522 4.019075 4.400139 2.605884 22 O 4.475357 4.117033 5.072581 2.548054 3.643271 21 22 21 O 0.000000 22 O 3.949087 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): 1.2273735 0.7832498 0.7452923 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 436.0883006007 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000302 -0.000159 -0.000045 Rot= 1.000000 -0.000015 -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) = -0.174821911773 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.24D-07 Max=9.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.30D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=2.49D-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 0.035966474 -0.005292390 0.003126126 2 6 -0.009347553 0.000387608 0.002524634 3 6 -0.010535804 0.003896565 0.003546511 4 8 -0.006007846 -0.000599445 0.000662201 5 6 0.003019193 0.001467261 0.001902455 6 8 -0.003529304 0.001826974 0.000485438 7 6 -0.002128098 -0.002780365 0.000128204 8 1 -0.000021182 -0.000156197 -0.000018300 9 1 -0.000286078 -0.000388954 -0.000024120 10 1 -0.000168128 -0.000309530 -0.000030063 11 6 -0.000231047 0.000263900 0.000137719 12 1 0.000154738 0.000023433 -0.000043441 13 1 -0.000071296 -0.000159521 0.000082068 14 1 -0.000097136 0.000178058 0.000001404 15 6 0.003034885 0.008116644 -0.003457543 16 1 -0.000410409 0.002819859 0.000631689 17 6 -0.000830155 -0.008695802 -0.008501573 18 1 0.000182867 -0.002522195 -0.000305088 19 1 0.003725617 -0.001110791 0.000369274 20 1 0.001281950 -0.000616940 -0.001238175 21 8 -0.008829743 -0.001210017 -0.002787781 22 8 -0.004871943 0.004861844 0.002808361 ------------------------------------------------------------------- Cartesian Forces: Max 0.035966474 RMS 0.005582240 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 = 0.000001271 at pt 29 Maximum DWI gradient std dev = 0.001634403 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17497 NET REACTION COORDINATE UP TO THIS POINT = 2.62523 # 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 -1.511761 -0.933684 0.221507 2 6 0 0.086015 -1.362707 -0.066446 3 6 0 1.411103 -0.668006 0.252043 4 8 0 1.673314 0.349656 -0.647346 5 6 0 -1.416660 0.400913 0.900361 6 8 0 -1.304361 1.609246 0.264028 7 6 0 2.855056 1.170004 -0.399166 8 1 0 2.617174 1.868726 0.409871 9 1 0 3.712889 0.542453 -0.134718 10 1 0 2.997285 1.681585 -1.355776 11 6 0 -1.225134 1.730633 -1.172911 12 1 0 -1.272284 2.820491 -1.307695 13 1 0 -0.257095 1.335120 -1.510003 14 1 0 -2.072330 1.243965 -1.659320 15 6 0 -1.687087 -1.171004 -1.251686 16 1 0 -2.583349 -1.241690 -1.824068 17 6 0 -0.372752 -1.322006 -1.502113 18 1 0 0.233062 -1.387528 -2.378661 19 1 0 -2.082267 -1.631885 0.867643 20 1 0 0.183102 -2.392535 0.352113 21 8 0 2.236011 -0.973238 1.081354 22 8 0 -1.301618 0.452880 2.104627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.679246 0.000000 3 C 2.935073 1.529674 0.000000 4 O 3.542114 2.406066 1.383217 0.000000 5 C 1.500345 2.510598 3.091787 3.456294 0.000000 6 O 2.551728 3.297705 3.543975 3.359124 1.370255 7 C 4.886699 3.767348 2.426386 1.459821 4.530765 8 H 4.993705 4.132288 2.813276 2.077535 4.320518 9 H 5.440849 4.097378 2.629260 2.111829 5.234854 10 H 5.446003 4.405177 3.259085 2.007189 5.119882 11 C 3.020785 3.537249 3.838452 3.253355 2.470486 12 H 4.060744 4.569992 4.669364 3.900979 3.278829 13 H 3.117657 3.078937 3.146459 2.332766 2.833229 14 H 2.931536 3.740380 4.409450 3.981675 2.773556 15 C 1.502450 2.141363 3.480372 3.737637 2.678686 16 H 2.329709 3.198341 4.538172 4.694277 3.388484 17 C 2.102142 1.507735 2.585908 2.776953 3.135295 18 H 3.164057 2.317019 2.970875 2.844220 4.083147 19 H 1.109258 2.376221 3.675822 4.508447 2.139245 20 H 2.240059 1.115868 2.119434 3.277081 3.265450 21 O 3.845347 2.468119 1.208882 2.248351 3.906796 22 O 2.347949 3.152053 3.470924 4.053916 1.210864 6 7 8 9 10 6 O 0.000000 7 C 4.234797 0.000000 8 H 3.932815 1.095144 0.000000 9 H 5.144884 1.095276 1.804485 0.000000 10 H 4.597081 1.094097 1.815769 1.816782 0.000000 11 C 1.444233 4.190577 4.157836 5.183984 4.226661 12 H 1.984555 4.537011 4.357037 5.605112 4.419122 13 H 2.078243 3.308581 3.497438 4.275571 3.276403 14 H 2.102969 5.086511 5.163655 6.023727 5.097514 15 C 3.189617 5.180557 5.525160 5.774365 5.485567 16 H 3.758163 6.117423 6.458375 6.758674 6.317303 17 C 3.546743 4.224375 4.772432 4.694511 4.516650 18 H 4.281137 4.163438 4.905414 4.568293 4.255194 19 H 3.387391 5.816575 5.877804 6.270271 6.459453 20 H 4.270193 4.516131 4.907788 4.616335 5.237840 21 O 4.457743 2.677432 2.944985 2.440762 3.683372 22 O 2.173705 4.905220 4.498194 5.492537 5.653731 11 12 13 14 15 11 C 0.000000 12 H 1.099173 0.000000 13 H 1.098708 1.810487 0.000000 14 H 1.091413 1.802540 1.823645 0.000000 15 C 2.939236 4.013382 2.896940 2.479245 0.000000 16 H 3.332185 4.299634 3.485691 2.542983 1.065788 17 C 3.186462 4.243494 2.659654 3.081800 1.346474 18 H 3.647342 4.595701 2.899592 3.571700 2.236947 19 H 4.025552 5.021138 4.217531 3.828336 2.204571 20 H 4.616204 5.661162 4.190066 4.728316 2.749893 21 O 4.936817 5.692809 4.273082 5.566785 4.568685 22 O 3.518631 4.153358 3.864573 3.922641 3.748389 16 17 18 19 20 16 H 0.000000 17 C 2.235363 0.000000 18 H 2.874199 1.067539 0.000000 19 H 2.765618 2.938403 3.994866 0.000000 20 H 3.703168 2.212048 2.910268 2.444639 0.000000 21 O 5.633806 3.688033 4.019346 4.373444 2.600121 22 O 4.466435 4.125723 5.083524 2.546721 3.656786 21 22 21 O 0.000000 22 O 3.949141 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): 1.2262800 0.7847764 0.7466916 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 436.2284790098 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000290 -0.000157 -0.000036 Rot= 1.000000 -0.000013 -0.000034 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) = -0.177164775948 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.89D-05 Max=1.01D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.08D-07 Max=8.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.46D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.22D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.98D-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 0.031873675 -0.004060831 0.002948061 2 6 -0.006073473 -0.000702869 0.000875665 3 6 -0.009573020 0.003512667 0.002868927 4 8 -0.006193217 -0.000279686 0.000649983 5 6 0.003640887 0.001202740 0.001923828 6 8 -0.003747933 0.001642199 0.000513968 7 6 -0.002265766 -0.002836633 0.000111716 8 1 -0.000017708 -0.000159924 -0.000015432 9 1 -0.000308105 -0.000409314 -0.000022705 10 1 -0.000161550 -0.000312090 -0.000027429 11 6 -0.000206278 0.000257452 0.000215469 12 1 0.000169501 0.000024363 -0.000028405 13 1 -0.000072757 -0.000163873 0.000086789 14 1 -0.000098074 0.000190706 -0.000002110 15 6 0.003365564 0.007987719 -0.002368654 16 1 -0.000315579 0.002631144 0.000684931 17 6 -0.000477542 -0.008578216 -0.007959475 18 1 0.000096286 -0.002369931 -0.000340039 19 1 0.003259752 -0.000899203 0.000336635 20 1 0.001144646 -0.000547360 -0.001068563 21 8 -0.008918213 -0.001116946 -0.002312196 22 8 -0.005121095 0.004987887 0.002929036 ------------------------------------------------------------------- Cartesian Forces: Max 0.031873675 RMS 0.005031524 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 = 0.000001111 at pt 33 Maximum DWI gradient std dev = 0.001836671 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17493 NET REACTION COORDINATE UP TO THIS POINT = 2.80016 # 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 -1.492599 -0.935916 0.223339 2 6 0 0.083085 -1.363509 -0.066403 3 6 0 1.405309 -0.665887 0.253643 4 8 0 1.670286 0.349612 -0.647038 5 6 0 -1.414137 0.401626 0.901607 6 8 0 -1.306217 1.609995 0.264284 7 6 0 2.853557 1.168169 -0.399102 8 1 0 2.617055 1.867495 0.409767 9 1 0 3.710448 0.539243 -0.134886 10 1 0 2.996086 1.679198 -1.355977 11 6 0 -1.225257 1.730797 -1.172746 12 1 0 -1.270922 2.820686 -1.307847 13 1 0 -0.257657 1.333847 -1.509319 14 1 0 -2.073086 1.245477 -1.659351 15 6 0 -1.684806 -1.165913 -1.252860 16 1 0 -2.585632 -1.222291 -1.818865 17 6 0 -0.372949 -1.327484 -1.507036 18 1 0 0.233519 -1.405112 -2.381559 19 1 0 -2.059073 -1.638013 0.870092 20 1 0 0.191444 -2.396737 0.344562 21 8 0 2.231710 -0.973747 1.080378 22 8 0 -1.304142 0.455316 2.106074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.658181 0.000000 3 C 2.910619 1.528850 0.000000 4 O 3.523348 2.406476 1.382996 0.000000 5 C 1.501739 2.508868 3.083621 3.451764 0.000000 6 O 2.553052 3.298672 3.540074 3.358369 1.370396 7 C 4.868642 3.767705 2.426368 1.460013 4.526881 8 H 4.978265 4.133658 2.812601 2.077781 4.317545 9 H 5.419974 4.096696 2.630012 2.111995 5.230166 10 H 5.429673 4.405297 3.258968 2.007023 5.116537 11 C 3.021900 3.537016 3.833870 3.250879 2.470893 12 H 4.062724 4.569683 4.664403 3.897895 3.279337 13 H 3.111110 3.077960 3.142042 2.330067 2.831793 14 H 2.939381 3.740770 4.405915 3.979973 2.775753 15 C 1.506322 2.138262 3.473959 3.731016 2.678090 16 H 2.333951 3.195796 4.531278 4.685818 3.377939 17 C 2.097890 1.511518 2.588417 2.779759 3.142524 18 H 3.159925 2.320412 2.977220 2.855157 4.093685 19 H 1.110010 2.353978 3.650613 4.490039 2.139407 20 H 2.232643 1.117226 2.116028 3.273022 3.273992 21 O 3.821835 2.466498 1.208804 2.247319 3.900745 22 O 2.348559 3.154707 3.468389 4.054383 1.210669 6 7 8 9 10 6 O 0.000000 7 C 4.235447 0.000000 8 H 3.934404 1.095106 0.000000 9 H 5.145170 1.095272 1.804552 0.000000 10 H 4.597809 1.094109 1.815756 1.816831 0.000000 11 C 1.444369 4.189487 4.157691 5.182484 4.225633 12 H 1.984594 4.535191 4.356047 5.603113 4.417315 13 H 2.078799 3.307519 3.497376 4.273912 3.275611 14 H 2.102696 5.085864 5.163872 6.022626 5.096730 15 C 3.186019 5.174320 5.520136 5.767686 5.478690 16 H 3.741424 6.108584 6.448374 6.751253 6.307811 17 C 3.554905 4.226836 4.777253 4.694848 4.518114 18 H 4.296760 4.173310 4.917591 4.573521 4.265743 19 H 3.388709 5.798227 5.862308 6.248023 6.443128 20 H 4.278239 4.510924 4.906273 4.607954 5.231739 21 O 4.456306 2.676445 2.944633 2.439810 3.682148 22 O 2.173816 4.906172 4.499721 5.493183 5.654701 11 12 13 14 15 11 C 0.000000 12 H 1.099179 0.000000 13 H 1.098681 1.810522 0.000000 14 H 1.091391 1.802305 1.823760 0.000000 15 C 2.934030 4.008403 2.889866 2.476045 0.000000 16 H 3.314939 4.281969 3.471185 2.525476 1.065376 17 C 3.192376 4.248923 2.663828 3.087685 1.345987 18 H 3.663766 4.612328 2.916153 3.587148 2.238560 19 H 4.027073 5.024400 4.211727 3.835725 2.206779 20 H 4.620152 5.664845 4.189967 4.733866 2.754451 21 O 4.933735 5.689444 4.269481 5.564381 4.562897 22 O 3.519052 4.153424 3.864972 3.923525 3.749096 16 17 18 19 20 16 H 0.000000 17 C 2.237022 0.000000 18 H 2.880566 1.067061 0.000000 19 H 2.771385 2.930901 3.985405 0.000000 20 H 3.711049 2.211392 2.901177 2.432420 0.000000 21 O 5.627980 3.688372 4.020429 4.346986 2.594033 22 O 4.456649 4.135222 5.095532 2.545506 3.670682 21 22 21 O 0.000000 22 O 3.949243 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): 1.2251419 0.7863631 0.7481181 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 436.3711454122 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000276 -0.000157 -0.000028 Rot= 1.000000 -0.000011 -0.000036 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) = -0.179257223375 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.66D-05 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=9.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.43D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=2.16D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.80D-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 0.027426857 -0.002838410 0.002747342 2 6 -0.002947948 -0.001821299 -0.000708652 3 6 -0.008380013 0.003038368 0.002097541 4 8 -0.006298589 0.000094567 0.000622077 5 6 0.004161329 0.000996961 0.001943792 6 8 -0.003909810 0.001454294 0.000539778 7 6 -0.002369337 -0.002837913 0.000085908 8 1 -0.000012946 -0.000160649 -0.000012259 9 1 -0.000326835 -0.000424045 -0.000021146 10 1 -0.000150051 -0.000308286 -0.000024233 11 6 -0.000174215 0.000252304 0.000297050 12 1 0.000184594 0.000025558 -0.000011460 13 1 -0.000073495 -0.000167204 0.000091165 14 1 -0.000097930 0.000202912 -0.000005317 15 6 0.003666290 0.007772589 -0.001332081 16 1 -0.000211760 0.002422081 0.000707971 17 6 -0.000164366 -0.008387833 -0.007322687 18 1 -0.000000722 -0.002203313 -0.000376900 19 1 0.002777766 -0.000694807 0.000303166 20 1 0.001021843 -0.000502700 -0.000917756 21 8 -0.008827441 -0.000977234 -0.001725159 22 8 -0.005293222 0.005064059 0.003021860 ------------------------------------------------------------------- Cartesian Forces: Max 0.027426857 RMS 0.004479906 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 = 0.000000897 at pt 33 Maximum DWI gradient std dev = 0.002021237 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17488 NET REACTION COORDINATE UP TO THIS POINT = 2.97504 # 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 -1.474208 -0.937580 0.225252 2 6 0 0.081911 -1.365217 -0.067449 3 6 0 1.399697 -0.663873 0.254865 4 8 0 1.666832 0.349777 -0.646708 5 6 0 -1.410958 0.402305 0.903028 6 8 0 -1.308385 1.610742 0.264586 7 6 0 2.851805 1.166119 -0.399052 8 1 0 2.616968 1.866114 0.409678 9 1 0 3.707551 0.535521 -0.135062 10 1 0 2.994852 1.676566 -1.356174 11 6 0 -1.225370 1.730980 -1.172498 12 1 0 -1.269252 2.820919 -1.307867 13 1 0 -0.258293 1.332382 -1.508510 14 1 0 -2.073935 1.247289 -1.659410 15 6 0 -1.682035 -1.160346 -1.253469 16 1 0 -2.587324 -1.202239 -1.812938 17 6 0 -0.372958 -1.333512 -1.512110 18 1 0 0.233184 -1.423498 -2.385159 19 1 0 -2.037024 -1.643227 0.872556 20 1 0 0.199860 -2.401150 0.337221 21 8 0 2.226952 -0.974231 1.079621 22 8 0 -1.307063 0.458098 2.107752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.640138 0.000000 3 C 2.887060 1.527197 0.000000 4 O 3.504816 2.405976 1.382636 0.000000 5 C 1.502888 2.508907 3.075163 3.446336 0.000000 6 O 2.554015 3.301440 3.536619 3.357440 1.370565 7 C 4.850741 3.766953 2.425922 1.460106 4.522164 8 H 4.963107 4.134691 2.811859 2.077977 4.313968 9 H 5.399117 4.094220 2.629977 2.112065 5.224414 10 H 5.413609 4.404371 3.258469 2.006825 5.112621 11 C 3.022721 3.537874 3.829315 3.247923 2.471362 12 H 4.064330 4.570341 4.659312 3.894131 3.279913 13 H 3.104369 3.077245 3.137428 2.326869 2.830052 14 H 2.947079 3.742619 4.402624 3.977993 2.778421 15 C 1.509779 2.135444 3.466789 3.723377 2.676908 16 H 2.337369 3.193448 4.523492 4.676183 3.366729 17 C 2.094741 1.514911 2.590930 2.782647 3.150142 18 H 3.156825 2.323372 2.984545 2.867414 4.104745 19 H 1.110721 2.334691 3.626531 4.471999 2.139413 20 H 2.226449 1.118404 2.112942 3.269209 3.282412 21 O 3.798667 2.463705 1.208675 2.246541 3.893639 22 O 2.349395 3.159941 3.466779 4.054977 1.210482 6 7 8 9 10 6 O 0.000000 7 C 4.236187 0.000000 8 H 3.936326 1.095073 0.000000 9 H 5.145428 1.095284 1.804603 0.000000 10 H 4.598809 1.094121 1.815753 1.816876 0.000000 11 C 1.444493 4.188154 4.157535 5.180647 4.224567 12 H 1.984608 4.532926 4.354804 5.600632 4.415253 13 H 2.079435 3.306244 3.497348 4.271916 3.274847 14 H 2.102362 5.085076 5.164168 6.021281 5.095962 15 C 3.181671 5.167027 5.514249 5.759725 5.471004 16 H 3.723527 6.098550 6.437349 6.742442 6.297367 17 C 3.563749 4.229202 4.782314 4.694688 4.519627 18 H 4.313258 4.184246 4.931034 4.579511 4.277385 19 H 3.389521 5.780143 5.847167 6.225943 6.427133 20 H 4.286649 4.505588 4.904815 4.599020 5.225642 21 O 4.454770 2.675446 2.944231 2.438642 3.680963 22 O 2.173902 4.907295 4.501553 5.493866 5.655963 11 12 13 14 15 11 C 0.000000 12 H 1.099190 0.000000 13 H 1.098645 1.810535 0.000000 14 H 1.091377 1.802057 1.823887 0.000000 15 C 2.928287 4.002976 2.881975 2.472868 0.000000 16 H 3.296794 4.263591 3.455628 2.507454 1.065039 17 C 3.198914 4.254921 2.668361 3.094439 1.345573 18 H 3.680850 4.629573 2.933418 3.603139 2.240097 19 H 4.028188 5.027158 4.205664 3.842824 2.208885 20 H 4.624395 5.668740 4.189975 4.740019 2.758880 21 O 4.930388 5.685658 4.265599 5.561930 4.556109 22 O 3.519509 4.153409 3.865442 3.924592 3.749369 16 17 18 19 20 16 H 0.000000 17 C 2.238559 0.000000 18 H 2.886461 1.066639 0.000000 19 H 2.776541 2.924324 3.976786 0.000000 20 H 3.718732 2.210882 2.892796 2.421710 0.000000 21 O 5.621044 3.688588 4.022642 4.321102 2.587732 22 O 4.446076 4.145578 5.108719 2.544428 3.685226 21 22 21 O 0.000000 22 O 3.949415 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): 1.2239358 0.7879930 0.7495457 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 436.5122531184 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000259 -0.000158 -0.000023 Rot= 1.000000 -0.000009 -0.000037 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) = -0.181108733565 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.89D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.49D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.98D-07 Max=9.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.41D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.11D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.64D-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 0.022999919 -0.001731402 0.002509239 2 6 -0.000285229 -0.002876284 -0.002105502 3 6 -0.007019302 0.002474538 0.001269487 4 8 -0.006308260 0.000500827 0.000582104 5 6 0.004534035 0.000857772 0.001962705 6 8 -0.004001170 0.001276584 0.000564624 7 6 -0.002424482 -0.002771816 0.000050751 8 1 -0.000007000 -0.000157577 -0.000009088 9 1 -0.000340214 -0.000430679 -0.000019695 10 1 -0.000133964 -0.000297260 -0.000020751 11 6 -0.000134580 0.000250398 0.000379623 12 1 0.000199691 0.000027005 0.000006421 13 1 -0.000073443 -0.000169503 0.000095112 14 1 -0.000096566 0.000214269 -0.000007825 15 6 0.003900094 0.007470955 -0.000420623 16 1 -0.000106385 0.002200602 0.000698626 17 6 0.000090710 -0.008125329 -0.006622071 18 1 -0.000100753 -0.002027597 -0.000410510 19 1 0.002306960 -0.000507182 0.000266596 20 1 0.000911886 -0.000477983 -0.000790694 21 8 -0.008541730 -0.000785335 -0.001055209 22 8 -0.005370216 0.005084995 0.003076679 ------------------------------------------------------------------- Cartesian Forces: Max 0.022999919 RMS 0.003974991 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 = 0.000000640 at pt 33 Maximum DWI gradient std dev = 0.002107779 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17484 NET REACTION COORDINATE UP TO THIS POINT = 3.14988 # 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 -1.456929 -0.938627 0.227205 2 6 0 0.082511 -1.367962 -0.069662 3 6 0 1.394504 -0.662094 0.255560 4 8 0 1.662952 0.350215 -0.646362 5 6 0 -1.407129 0.402981 0.904644 6 8 0 -1.310869 1.611484 0.264944 7 6 0 2.849802 1.163887 -0.399028 8 1 0 2.616930 1.864606 0.409609 9 1 0 3.704181 0.531295 -0.135248 10 1 0 2.993632 1.673734 -1.356363 11 6 0 -1.225461 1.731187 -1.172151 12 1 0 -1.267217 2.821200 -1.307714 13 1 0 -0.259007 1.330708 -1.507559 14 1 0 -2.074876 1.249442 -1.659497 15 6 0 -1.678755 -1.154333 -1.253483 16 1 0 -2.588259 -1.181751 -1.806487 17 6 0 -0.372783 -1.340083 -1.517262 18 1 0 0.231865 -1.442551 -2.389531 19 1 0 -2.016548 -1.647402 0.874966 20 1 0 0.208336 -2.405926 0.330030 21 8 0 2.221807 -0.974643 1.079190 22 8 0 -1.310381 0.461237 2.109671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.625525 0.000000 3 C 2.864951 1.524908 0.000000 4 O 3.486817 2.404685 1.382135 0.000000 5 C 1.503768 2.510884 3.066732 3.440030 0.000000 6 O 2.554569 3.306141 3.533877 3.356321 1.370752 7 C 4.833287 3.765188 2.424991 1.460085 4.516636 8 H 4.948506 4.135514 2.811098 2.078107 4.309810 9 H 5.378577 4.089984 2.628976 2.112023 5.217598 10 H 5.398112 4.402516 3.257545 2.006617 5.108196 11 C 3.023191 3.539915 3.824967 3.244452 2.471884 12 H 4.065498 4.572048 4.654238 3.889607 3.280531 13 H 3.097468 3.076850 3.132722 2.323134 2.828000 14 H 2.954514 3.746024 4.399774 3.975728 2.781582 15 C 1.512671 2.132868 3.458964 3.714737 2.675167 16 H 2.339855 3.191277 4.514918 4.665363 3.355097 17 C 2.092774 1.517767 2.593428 2.785640 3.158128 18 H 3.154880 2.325868 2.992883 2.881086 4.116294 19 H 1.111363 2.318719 3.604133 4.454620 2.139239 20 H 2.221856 1.119354 2.110329 3.265817 3.290877 21 O 3.776278 2.459909 1.208505 2.246130 3.885550 22 O 2.350483 3.167903 3.466411 4.055707 1.210307 6 7 8 9 10 6 O 0.000000 7 C 4.237025 0.000000 8 H 3.938605 1.095048 0.000000 9 H 5.145647 1.095315 1.804633 0.000000 10 H 4.600135 1.094131 1.815762 1.816912 0.000000 11 C 1.444598 4.186564 4.157371 5.178444 4.223503 12 H 1.984583 4.530149 4.353260 5.597602 4.412922 13 H 2.080148 3.304748 3.497370 4.269561 3.274169 14 H 2.101964 5.084148 5.164560 6.019682 5.095261 15 C 3.176586 5.158688 5.507521 5.750460 5.462577 16 H 3.704688 6.087320 6.425369 6.732189 6.286010 17 C 3.573235 4.231473 4.787614 4.694001 4.521253 18 H 4.330518 4.196333 4.945807 4.586375 4.290224 19 H 3.389756 5.762618 5.832656 6.204352 6.411761 20 H 4.295556 4.500270 4.903580 4.589627 5.219715 21 O 4.453184 2.674475 2.943773 2.437240 3.679883 22 O 2.173956 4.908606 4.503713 5.494579 5.657568 11 12 13 14 15 11 C 0.000000 12 H 1.099204 0.000000 13 H 1.098598 1.810523 0.000000 14 H 1.091371 1.801802 1.824026 0.000000 15 C 2.922040 3.997145 2.873268 2.469796 0.000000 16 H 3.277928 4.244708 3.439073 2.489150 1.064783 17 C 3.206066 4.261479 2.673231 3.102094 1.345231 18 H 3.698435 4.647273 2.951236 3.619506 2.241460 19 H 4.028817 5.029313 4.199347 3.849494 2.210772 20 H 4.629041 5.672946 4.190176 4.746892 2.763171 21 O 4.926836 5.681464 4.261497 5.559537 4.548411 22 O 3.519991 4.153289 3.865970 3.925856 3.749209 16 17 18 19 20 16 H 0.000000 17 C 2.239878 0.000000 18 H 2.891549 1.066279 0.000000 19 H 2.780985 2.918761 3.969164 0.000000 20 H 3.726158 2.210477 2.885248 2.412970 0.000000 21 O 5.613089 3.688768 4.026269 4.296274 2.581449 22 O 4.434938 4.156740 5.123060 2.543526 3.700574 21 22 21 O 0.000000 22 O 3.949683 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): 1.2226387 0.7896357 0.7509353 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 436.6464416892 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000239 -0.000160 -0.000021 Rot= 1.000000 -0.000008 -0.000038 0.000020 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) = -0.182746268819 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=2.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=2.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=9.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.39D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.07D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=2.51D-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 0.018977114 -0.000830358 0.002233701 2 6 0.001673720 -0.003767817 -0.003194303 3 6 -0.005601114 0.001837240 0.000444435 4 8 -0.006212709 0.000898979 0.000537909 5 6 0.004726893 0.000780708 0.001976166 6 8 -0.004014178 0.001121193 0.000590708 7 6 -0.002420140 -0.002632397 0.000008261 8 1 -0.000000386 -0.000150222 -0.000006342 9 1 -0.000346126 -0.000426894 -0.000018687 10 1 -0.000114870 -0.000279069 -0.000017446 11 6 -0.000087695 0.000253891 0.000459683 12 1 0.000214294 0.000028640 0.000023881 13 1 -0.000072564 -0.000170800 0.000098570 14 1 -0.000093909 0.000224289 -0.000009191 15 6 0.004033480 0.007088753 0.000292429 16 1 -0.000009527 0.001977771 0.000659835 17 6 0.000267720 -0.007796249 -0.005906320 18 1 -0.000193238 -0.001849650 -0.000434505 19 1 0.001876697 -0.000345979 0.000226298 20 1 0.000810882 -0.000465843 -0.000687983 21 8 -0.008072219 -0.000542527 -0.000359119 22 8 -0.005342124 0.005046341 0.003082020 ------------------------------------------------------------------- Cartesian Forces: Max 0.018977114 RMS 0.003546940 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.002063225 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17482 NET REACTION COORDINATE UP TO THIS POINT = 3.32470 # 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 -1.440966 -0.939079 0.229135 2 6 0 0.084652 -1.371765 -0.072977 3 6 0 1.389960 -0.660710 0.255606 4 8 0 1.658700 0.350965 -0.646003 5 6 0 -1.402739 0.403689 0.906459 6 8 0 -1.313639 1.612220 0.265363 7 6 0 2.847586 1.161542 -0.399042 8 1 0 2.616960 1.863019 0.409558 9 1 0 3.700384 0.526655 -0.135449 10 1 0 2.992477 1.670791 -1.356544 11 6 0 -1.225518 1.731425 -1.171689 12 1 0 -1.264778 2.821538 -1.307358 13 1 0 -0.259790 1.328818 -1.506457 14 1 0 -2.075899 1.251958 -1.659603 15 6 0 -1.675013 -1.147968 -1.252949 16 1 0 -2.588341 -1.161151 -1.799795 17 6 0 -0.372458 -1.347130 -1.522399 18 1 0 0.229473 -1.462007 -2.394640 19 1 0 -1.997971 -1.650489 0.877217 20 1 0 0.216763 -2.411147 0.322956 21 8 0 2.216410 -0.974922 1.079177 22 8 0 -1.314051 0.464713 2.111812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.614311 0.000000 3 C 2.844703 1.522300 0.000000 4 O 3.469584 2.402870 1.381523 0.000000 5 C 1.504412 2.514730 3.058713 3.432976 0.000000 6 O 2.554730 3.312682 3.532103 3.355019 1.370944 7 C 4.816523 3.762681 2.423600 1.459957 4.510425 8 H 4.934680 4.136334 2.810416 2.078167 4.305175 9 H 5.358617 4.084290 2.626941 2.111873 5.209852 10 H 5.383421 4.400016 3.256222 2.006432 5.103396 11 C 3.023296 3.543093 3.821021 3.240482 2.472447 12 H 4.066214 4.574763 4.649359 3.884307 3.281161 13 H 3.090439 3.076793 3.128060 2.318875 2.825661 14 H 2.961607 3.750905 4.397557 3.973211 2.785208 15 C 1.514921 2.130456 3.450684 3.705243 2.672979 16 H 2.341441 3.189224 4.505774 4.653503 3.343381 17 C 2.091911 1.519994 2.595880 2.788763 3.166418 18 H 3.154048 2.327925 3.002101 2.896082 4.128219 19 H 1.111922 2.306052 3.583873 4.438160 2.138880 20 H 2.218976 1.120059 2.108307 3.263025 3.299480 21 O 3.755031 2.455471 1.208312 2.246167 3.876679 22 O 2.351852 3.178416 3.467529 4.056566 1.210151 6 7 8 9 10 6 O 0.000000 7 C 4.237965 0.000000 8 H 3.941231 1.095031 0.000000 9 H 5.145827 1.095366 1.804636 0.000000 10 H 4.601810 1.094138 1.815787 1.816935 0.000000 11 C 1.444679 4.184725 4.157198 5.175884 4.222479 12 H 1.984513 4.526827 4.351373 5.593987 4.410312 13 H 2.080928 3.303050 3.497453 4.266862 3.273631 14 H 2.101506 5.083099 5.165051 6.017853 5.094674 15 C 3.170883 5.149456 5.500092 5.740041 5.453586 16 H 3.685286 6.075057 6.412645 6.720625 6.273906 17 C 3.583249 4.233680 4.793135 4.692840 4.523068 18 H 4.348296 4.209506 4.961796 4.594121 4.304214 19 H 3.389387 5.745937 5.819024 6.183584 6.397278 20 H 4.304989 4.495177 4.902749 4.580004 5.214166 21 O 4.451611 2.673573 2.943253 2.435617 3.678969 22 O 2.173970 4.910111 4.506193 5.495324 5.659532 11 12 13 14 15 11 C 0.000000 12 H 1.099224 0.000000 13 H 1.098541 1.810485 0.000000 14 H 1.091374 1.801549 1.824174 0.000000 15 C 2.915400 3.991019 2.863842 2.466926 0.000000 16 H 3.258651 4.225652 3.421716 2.470900 1.064604 17 C 3.213754 4.268522 2.678366 3.110594 1.344961 18 H 3.716264 4.665161 2.969335 3.636018 2.242576 19 H 4.028902 5.030803 4.192785 3.855610 2.212338 20 H 4.634118 5.677490 4.190608 4.754491 2.767294 21 O 4.923168 5.676912 4.257263 5.557322 4.540037 22 O 3.520480 4.153045 3.866525 3.927307 3.748687 16 17 18 19 20 16 H 0.000000 17 C 2.240910 0.000000 18 H 2.895588 1.065983 0.000000 19 H 2.784669 2.914186 3.962585 0.000000 20 H 3.733252 2.210124 2.878603 2.406420 0.000000 21 O 5.604355 3.689035 4.031448 4.272960 2.575500 22 O 4.423564 4.168557 5.138368 2.542843 3.716715 21 22 21 O 0.000000 22 O 3.950068 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): 1.2212314 0.7912546 0.7522437 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 436.7683301172 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000215 -0.000160 -0.000023 Rot= 1.000000 -0.000008 -0.000038 0.000027 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) = -0.184204766999 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.78D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=9.81D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=9.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.37D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.03D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=2.42D-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 0.015616426 -0.000174349 0.001937763 2 6 0.002870147 -0.004422482 -0.003905934 3 6 -0.004257593 0.001162482 -0.000306892 4 8 -0.006013885 0.001238928 0.000499598 5 6 0.004736757 0.000748907 0.001975361 6 8 -0.003951408 0.000994910 0.000619526 7 6 -0.002355344 -0.002426068 -0.000037290 8 1 0.000005885 -0.000138796 -0.000004416 9 1 -0.000343235 -0.000411526 -0.000018417 10 1 -0.000095605 -0.000255104 -0.000014868 11 6 -0.000034627 0.000264492 0.000533961 12 1 0.000227850 0.000030367 0.000039562 13 1 -0.000070854 -0.000171120 0.000101545 14 1 -0.000089992 0.000232583 -0.000009132 15 6 0.004048923 0.006640961 0.000763698 16 1 0.000069653 0.001765329 0.000600134 17 6 0.000355416 -0.007412649 -0.005226813 18 1 -0.000267855 -0.001676703 -0.000443675 19 1 0.001509815 -0.000217738 0.000184088 20 1 0.000715030 -0.000458535 -0.000605502 21 8 -0.007462475 -0.000260368 0.000288045 22 8 -0.005213029 0.004946480 0.003029657 ------------------------------------------------------------------- Cartesian Forces: Max 0.015616426 RMS 0.003197062 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 = 0.000000210 at pt 33 Maximum DWI gradient std dev = 0.001967810 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17484 NET REACTION COORDINATE UP TO THIS POINT = 3.49954 # 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 -1.426303 -0.939022 0.230981 2 6 0 0.087930 -1.376538 -0.077201 3 6 0 1.386200 -0.659862 0.254948 4 8 0 1.654160 0.352024 -0.645628 5 6 0 -1.397930 0.404454 0.908461 6 8 0 -1.316646 1.612953 0.265853 7 6 0 2.845216 1.159173 -0.399104 8 1 0 2.617061 1.861417 0.409521 9 1 0 3.696255 0.521751 -0.135674 10 1 0 2.991413 1.667837 -1.356722 11 6 0 -1.225523 1.731705 -1.171103 12 1 0 -1.261907 2.821941 -1.306786 13 1 0 -0.260633 1.326716 -1.505198 14 1 0 -2.076985 1.254845 -1.659713 15 6 0 -1.670905 -1.141373 -1.251995 16 1 0 -2.587587 -1.140725 -1.793141 17 6 0 -0.372044 -1.354554 -1.527451 18 1 0 0.226057 -1.481595 -2.400346 19 1 0 -1.981365 -1.652560 0.879211 20 1 0 0.224976 -2.416829 0.315994 21 8 0 2.210913 -0.975006 1.079620 22 8 0 -1.317999 0.468478 2.114134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.606020 0.000000 3 C 2.826426 1.519689 0.000000 4 O 3.453187 2.400857 1.380852 0.000000 5 C 1.504896 2.520167 3.051431 3.425375 0.000000 6 O 2.554568 3.320779 3.531457 3.353570 1.371138 7 C 4.800553 3.759797 2.421858 1.459752 4.503733 8 H 4.921700 4.137360 2.809939 2.078168 4.300213 9 H 5.339373 4.077613 2.623956 2.111637 5.201413 10 H 5.369612 4.397227 3.254592 2.006306 5.098384 11 C 3.023068 3.547247 3.817632 3.236081 2.473036 12 H 4.066522 4.578336 4.644829 3.878282 3.281777 13 H 3.083290 3.077053 3.123566 2.314156 2.823076 14 H 2.968360 3.757044 4.396099 3.970504 2.789229 15 C 1.516573 2.128132 3.442184 3.695129 2.670518 16 H 2.342292 3.187232 4.496319 4.640852 3.331893 17 C 2.091940 1.521607 2.598263 2.792047 3.174936 18 H 3.154134 2.329618 3.011937 2.912160 4.140376 19 H 1.112399 2.296278 3.565901 4.422729 2.138354 20 H 2.217626 1.120531 2.106918 3.260956 3.308244 21 O 3.735080 2.450820 1.208118 2.246655 3.867293 22 O 2.353519 3.191029 3.470218 4.057533 1.210015 6 7 8 9 10 6 O 0.000000 7 C 4.239007 0.000000 8 H 3.944164 1.095023 0.000000 9 H 5.145982 1.095432 1.804606 0.000000 10 H 4.603818 1.094140 1.815827 1.816941 0.000000 11 C 1.444732 4.182665 4.157000 5.173008 4.221503 12 H 1.984400 4.522957 4.349104 5.589790 4.407401 13 H 2.081759 3.301183 3.497595 4.263863 3.273257 14 H 2.100991 5.081963 5.165629 6.015848 5.094215 15 C 3.164755 5.139580 5.492180 5.728749 5.444249 16 H 3.665718 6.062030 6.399448 6.708032 6.261287 17 C 3.593649 4.235888 4.798862 4.691335 4.525134 18 H 4.366323 4.223579 4.978753 4.602653 4.319174 19 H 3.388455 5.730254 5.806389 6.163845 6.383804 20 H 4.314888 4.490525 4.902469 4.570453 5.209189 21 O 4.450104 2.672767 2.942666 2.433816 3.678255 22 O 2.173928 4.911800 4.508955 5.496109 5.661831 11 12 13 14 15 11 C 0.000000 12 H 1.099248 0.000000 13 H 1.098476 1.810419 0.000000 14 H 1.091386 1.801305 1.824329 0.000000 15 C 2.908520 3.984739 2.853848 2.464345 0.000000 16 H 3.239291 4.206743 3.403806 2.453013 1.064492 17 C 3.221864 4.275939 2.683676 3.119820 1.344754 18 H 3.734089 4.682983 2.987435 3.652484 2.243418 19 H 4.028441 5.031636 4.185978 3.861124 2.213535 20 H 4.639585 5.682337 4.191263 4.762734 2.771235 21 O 4.919465 5.672056 4.252969 5.555380 4.531294 22 O 3.520948 4.152665 3.867061 3.928912 3.747931 16 17 18 19 20 16 H 0.000000 17 C 2.241639 0.000000 18 H 2.898530 1.065743 0.000000 19 H 2.787641 2.910455 3.956947 0.000000 20 H 3.739973 2.209786 2.872832 2.401929 0.000000 21 O 5.595160 3.689518 4.038124 4.251404 2.570200 22 O 4.412276 4.180839 5.154359 2.542418 3.733507 21 22 21 O 0.000000 22 O 3.950580 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): 1.2197024 0.7928198 0.7534374 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 436.8741877237 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000191 -0.000158 -0.000028 Rot= 1.000000 -0.000009 -0.000037 0.000033 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) = -0.185516176337 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=9.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.36D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.01D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.34D-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 0.012973036 0.000257190 0.001644764 2 6 0.003430186 -0.004818758 -0.004251961 3 6 -0.003094158 0.000501741 -0.000926209 4 8 -0.005724965 0.001477829 0.000474772 5 6 0.004590502 0.000740286 0.001950704 6 8 -0.003825278 0.000897266 0.000650744 7 6 -0.002242148 -0.002171715 -0.000080615 8 1 0.000010509 -0.000124290 -0.000003508 9 1 -0.000331646 -0.000385225 -0.000019004 10 1 -0.000079398 -0.000227725 -0.000013425 11 6 0.000023116 0.000282916 0.000600231 12 1 0.000239919 0.000032114 0.000052624 13 1 -0.000068341 -0.000170425 0.000104084 14 1 -0.000084943 0.000239040 -0.000007694 15 6 0.003952067 0.006149505 0.001001414 16 1 0.000126939 0.001571702 0.000530683 17 6 0.000359352 -0.006990819 -0.004616215 18 1 -0.000318905 -0.001514327 -0.000436300 19 1 0.001215131 -0.000123251 0.000143247 20 1 0.000622765 -0.000450123 -0.000536649 21 8 -0.006773726 0.000040034 0.000819926 22 8 -0.005000014 0.004787035 0.002918390 ------------------------------------------------------------------- Cartesian Forces: Max 0.012973036 RMS 0.002906284 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 = 0.000000101 at pt 33 Maximum DWI gradient std dev = 0.001935407 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17489 NET REACTION COORDINATE UP TO THIS POINT = 3.67443 # 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 -1.412752 -0.938570 0.232700 2 6 0 0.091928 -1.382124 -0.082081 3 6 0 1.383239 -0.659642 0.253610 4 8 0 1.649425 0.353345 -0.645228 5 6 0 -1.392854 0.405290 0.910621 6 8 0 -1.319838 1.613690 0.266421 7 6 0 2.842744 1.156862 -0.399219 8 1 0 2.617215 1.859858 0.409487 9 1 0 3.691907 0.516751 -0.135934 10 1 0 2.990422 1.664955 -1.356908 11 6 0 -1.225462 1.732040 -1.170386 12 1 0 -1.258586 2.822416 -1.305996 13 1 0 -0.261519 1.324410 -1.503776 14 1 0 -2.078114 1.258106 -1.659809 15 6 0 -1.666543 -1.134661 -1.250782 16 1 0 -2.586100 -1.120631 -1.786721 17 6 0 -0.371615 -1.362260 -1.532383 18 1 0 0.221768 -1.501128 -2.406456 19 1 0 -1.966544 -1.653771 0.880888 20 1 0 0.232821 -2.422935 0.309169 21 8 0 2.205444 -0.974844 1.080499 22 8 0 -1.322149 0.472477 2.116583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.599966 0.000000 3 C 2.809947 1.517284 0.000000 4 O 3.437547 2.398913 1.380184 0.000000 5 C 1.505301 2.526832 3.045068 3.417430 0.000000 6 O 2.554173 3.330081 3.531973 3.352029 1.371334 7 C 4.785332 3.756863 2.419924 1.459510 4.496758 8 H 4.909490 4.138739 2.809783 2.078130 4.295062 9 H 5.320845 4.070439 2.620228 2.111354 5.192542 10 H 5.356598 4.394444 3.252777 2.006261 5.093285 11 C 3.022562 3.552174 3.814869 3.231341 2.473636 12 H 4.066493 4.582577 4.640726 3.871621 3.282364 13 H 3.075998 3.077575 3.119311 2.309065 2.820286 14 H 2.974842 3.764190 4.395440 3.967684 2.793562 15 C 1.517755 2.125870 3.433658 3.684631 2.667962 16 H 2.342638 3.185281 4.486770 4.627665 3.320832 17 C 2.092606 1.522709 2.600568 2.795523 3.183619 18 H 3.154881 2.331039 3.022096 2.929027 4.152642 19 H 1.112810 2.288757 3.550044 4.408262 2.137694 20 H 2.217453 1.120810 2.106122 3.259659 3.317140 21 O 3.716372 2.446307 1.207940 2.247527 3.857639 22 O 2.355478 3.205195 3.474404 4.058576 1.209899 6 7 8 9 10 6 O 0.000000 7 C 4.240149 0.000000 8 H 3.947335 1.095022 0.000000 9 H 5.146140 1.095509 1.804546 0.000000 10 H 4.606102 1.094136 1.815881 1.816929 0.000000 11 C 1.444759 4.180410 4.156742 5.169868 4.220541 12 H 1.984254 4.518542 4.346405 5.585026 4.404132 13 H 2.082624 3.299177 3.497770 4.260621 3.273021 14 H 2.100425 5.080766 5.166257 6.013730 5.093853 15 C 3.158409 5.129319 5.483997 5.716908 5.434744 16 H 3.646275 6.048511 6.386011 6.694736 6.248346 17 C 3.604318 4.238177 4.804790 4.689665 4.527484 18 H 4.384394 4.238329 4.996392 4.611830 4.334868 19 H 3.387049 5.715556 5.794709 6.145173 6.371278 20 H 4.325150 4.486476 4.902828 4.561266 5.204904 21 O 4.448691 2.672057 2.941997 2.431900 3.677728 22 O 2.173815 4.913652 4.511939 5.496958 5.664399 11 12 13 14 15 11 C 0.000000 12 H 1.099276 0.000000 13 H 1.098406 1.810326 0.000000 14 H 1.091405 1.801076 1.824488 0.000000 15 C 2.901550 3.978434 2.843436 2.462119 0.000000 16 H 3.220083 4.188198 3.385551 2.435682 1.064430 17 C 3.230292 4.283629 2.689077 3.129648 1.344596 18 H 3.751762 4.700584 3.005339 3.668829 2.244013 19 H 4.027486 5.031889 4.178910 3.866086 2.214383 20 H 4.645373 5.687421 4.192104 4.771515 2.775010 21 O 4.915772 5.666925 4.248642 5.553758 4.522466 22 O 3.521365 4.152144 3.867522 3.930628 3.747085 16 17 18 19 20 16 H 0.000000 17 C 2.242101 0.000000 18 H 2.900512 1.065547 0.000000 19 H 2.790022 2.907345 3.952042 0.000000 20 H 3.746340 2.209454 2.867834 2.399100 0.000000 21 O 5.585794 3.690322 4.046085 4.231580 2.565767 22 O 4.401288 4.193414 5.170752 2.542265 3.750745 21 22 21 O 0.000000 22 O 3.951217 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): 1.2180503 0.7943160 0.7544994 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 436.9627007756 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000170 -0.000154 -0.000033 Rot= 1.000000 -0.000010 -0.000035 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) = -0.186703779406 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.20D-05 Max=9.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=9.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.99D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-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 0.010945671 0.000518161 0.001371443 2 6 0.003559717 -0.004981237 -0.004305873 3 6 -0.002158134 -0.000092164 -0.001383594 4 8 -0.005365073 0.001594396 0.000463963 5 6 0.004330877 0.000736648 0.001896067 6 8 -0.003652564 0.000822710 0.000682007 7 6 -0.002100942 -0.001893736 -0.000117346 8 1 0.000012265 -0.000108154 -0.000003535 9 1 -0.000312834 -0.000350186 -0.000020340 10 1 -0.000068630 -0.000199327 -0.000013208 11 6 0.000084056 0.000308948 0.000657310 12 1 0.000250248 0.000033856 0.000062944 13 1 -0.000065084 -0.000168587 0.000106199 14 1 -0.000078897 0.000243818 -0.000005267 15 6 0.003767034 0.005637303 0.001056875 16 1 0.000163692 0.001399907 0.000460927 17 6 0.000300134 -0.006546831 -0.004080516 18 1 -0.000346792 -0.001365327 -0.000414422 19 1 0.000987640 -0.000058084 0.000106667 20 1 0.000535143 -0.000437335 -0.000475599 21 8 -0.006061804 0.000333335 0.001201234 22 8 -0.004725723 0.004571888 0.002754063 ------------------------------------------------------------------- Cartesian Forces: Max 0.010945671 RMS 0.002652446 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 = 0.000000046 at pt 27 Maximum DWI gradient std dev = 0.001994046 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17494 NET REACTION COORDINATE UP TO THIS POINT = 3.84937 # 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 -1.400065 -0.937820 0.234269 2 6 0 0.096326 -1.388357 -0.087385 3 6 0 1.381003 -0.660080 0.251666 4 8 0 1.644575 0.354851 -0.644794 5 6 0 -1.387637 0.406200 0.912907 6 8 0 -1.323176 1.614442 0.267074 7 6 0 2.840206 1.154669 -0.399386 8 1 0 2.617384 1.858387 0.409446 9 1 0 3.687442 0.511814 -0.136244 10 1 0 2.989445 1.662202 -1.357118 11 6 0 -1.225316 1.732445 -1.169531 12 1 0 -1.254788 2.822973 -1.304991 13 1 0 -0.262437 1.321905 -1.502184 14 1 0 -2.079265 1.261755 -1.659878 15 6 0 -1.662019 -1.127913 -1.249458 16 1 0 -2.584017 -1.100899 -1.780634 17 6 0 -0.371236 -1.370184 -1.537187 18 1 0 0.216786 -1.520527 -2.412785 19 1 0 -1.953187 -1.654308 0.882232 20 1 0 0.240197 -2.429405 0.302519 21 8 0 2.200087 -0.974404 1.081753 22 8 0 -1.326441 0.476653 2.119106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595504 0.000000 3 C 2.794957 1.515170 0.000000 4 O 3.422512 2.397197 1.379563 0.000000 5 C 1.505687 2.534397 3.039665 3.409308 0.000000 6 O 2.553630 3.340273 3.533592 3.350465 1.371533 7 C 4.770737 3.754092 2.417944 1.459270 4.489653 8 H 4.897893 4.140522 2.810019 2.078076 4.289815 9 H 5.302967 4.063146 2.616003 2.111058 5.183465 10 H 5.344196 4.391841 3.250887 2.006302 5.088163 11 C 3.021838 3.557693 3.812725 3.226358 2.474231 12 H 4.066201 4.587306 4.637050 3.864427 3.282912 13 H 3.068522 3.078293 3.115309 2.303694 2.817314 14 H 2.981147 3.772138 4.395555 3.964827 2.798132 15 C 1.518618 2.123682 3.425234 3.673932 2.665448 16 H 2.342685 3.183389 4.477271 4.614145 3.310262 17 C 2.093677 1.523440 2.602803 2.799216 3.192424 18 H 3.156050 2.332267 3.032338 2.946425 4.164935 19 H 1.113173 2.282846 3.535947 4.394589 2.136932 20 H 2.218095 1.120939 2.105834 3.259104 3.326120 21 O 3.698739 2.442141 1.207785 2.248661 3.847901 22 O 2.357704 3.220424 3.479907 4.059670 1.209804 6 7 8 9 10 6 O 0.000000 7 C 4.241380 0.000000 8 H 3.950669 1.095024 0.000000 9 H 5.146333 1.095589 1.804457 0.000000 10 H 4.608576 1.094126 1.815948 1.816901 0.000000 11 C 1.444761 4.177968 4.156365 5.166509 4.219518 12 H 1.984090 4.513573 4.343206 5.579702 4.400411 13 H 2.083511 3.297048 3.497929 4.257181 3.272855 14 H 2.099810 5.079518 5.166873 6.011554 5.093509 15 C 3.152014 5.118871 5.475695 5.704795 5.425168 16 H 3.627107 6.034702 6.372472 6.681023 6.235188 17 C 3.615182 4.240618 4.810915 4.688009 4.530118 18 H 4.402403 4.253562 5.014471 4.621526 4.351073 19 H 3.385270 5.701711 5.783828 6.127485 6.359523 20 H 4.335676 4.483113 4.903836 4.552667 5.201347 21 O 4.447382 2.671419 2.941230 2.429935 3.677346 22 O 2.173614 4.915634 4.515072 5.497897 5.667145 11 12 13 14 15 11 C 0.000000 12 H 1.099304 0.000000 13 H 1.098334 1.810207 0.000000 14 H 1.091429 1.800863 1.824650 0.000000 15 C 2.894606 3.972206 2.832721 2.460295 0.000000 16 H 3.201149 4.170115 3.367083 2.418986 1.064405 17 C 3.238971 4.291521 2.694515 3.139988 1.344471 18 H 3.769239 4.717916 3.022957 3.685080 2.244412 19 H 4.026117 5.031674 4.171560 3.870612 2.214943 20 H 4.651414 5.692674 4.193080 4.780750 2.778658 21 O 4.912097 5.661518 4.244266 5.552459 4.513754 22 O 3.521700 4.151481 3.867855 3.932410 3.746261 16 17 18 19 20 16 H 0.000000 17 C 2.242360 0.000000 18 H 2.901758 1.065385 0.000000 19 H 2.791964 2.904631 3.947634 0.000000 20 H 3.752418 2.209144 2.863474 2.397452 0.000000 21 O 5.576461 3.691503 4.055063 4.213284 2.562304 22 O 4.390689 4.206151 5.187323 2.542373 3.768225 21 22 21 O 0.000000 22 O 3.951970 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): 1.2162834 0.7957422 0.7554273 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 437.0345999313 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000151 -0.000148 -0.000037 Rot= 1.000000 -0.000012 -0.000034 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) = -0.187782475691 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.90D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.18D-05 Max=9.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.98D-07 Max=9.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.34D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.97D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=2.23D-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 0.009376224 0.000664311 0.001124840 2 6 0.003442428 -0.004956148 -0.004159636 3 6 -0.001444808 -0.000579750 -0.001677583 4 8 -0.004954064 0.001590831 0.000460114 5 6 0.004000344 0.000727636 0.001810397 6 8 -0.003448872 0.000764434 0.000709756 7 6 -0.001952361 -0.001613771 -0.000145277 8 1 0.000010345 -0.000091826 -0.000004202 9 1 -0.000288976 -0.000309286 -0.000022148 10 1 -0.000064131 -0.000171557 -0.000013959 11 6 0.000147012 0.000341885 0.000704415 12 1 0.000258720 0.000035617 0.000070900 13 1 -0.000061160 -0.000165422 0.000107807 14 1 -0.000071935 0.000247193 -0.000002415 15 6 0.003524700 0.005123001 0.000996257 16 1 0.000184408 0.001248477 0.000396385 17 6 0.000204370 -0.006093223 -0.003608011 18 1 -0.000355961 -0.001230081 -0.000382133 19 1 0.000814505 -0.000015375 0.000075833 20 1 0.000454353 -0.000419011 -0.000418953 21 8 -0.005364060 0.000596083 0.001430661 22 8 -0.004411079 0.004305981 0.002546951 ------------------------------------------------------------------- Cartesian Forces: Max 0.009376224 RMS 0.002419617 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 = 0.000000024 at pt 26 Maximum DWI gradient std dev = 0.002118021 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17498 NET REACTION COORDINATE UP TO THIS POINT = 4.02435 # 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 -1.388019 -0.936845 0.235679 2 6 0 0.100917 -1.395091 -0.092936 3 6 0 1.379383 -0.661147 0.249219 4 8 0 1.639674 0.356452 -0.644321 5 6 0 -1.382373 0.407182 0.915284 6 8 0 -1.326632 1.615216 0.267819 7 6 0 2.837610 1.152631 -0.399603 8 1 0 2.617504 1.857028 0.409387 9 1 0 3.682941 0.507073 -0.136618 10 1 0 2.988392 1.659614 -1.357367 11 6 0 -1.225068 1.732941 -1.168530 12 1 0 -1.250480 2.823627 -1.303769 13 1 0 -0.263372 1.319206 -1.500410 14 1 0 -2.080419 1.265819 -1.659910 15 6 0 -1.657400 -1.121178 -1.248129 16 1 0 -2.581458 -1.081490 -1.774909 17 6 0 -0.370957 -1.378292 -1.541865 18 1 0 0.211268 -1.539800 -2.419182 19 1 0 -1.940960 -1.654334 0.883257 20 1 0 0.247066 -2.436171 0.296088 21 8 0 2.194892 -0.973671 1.083305 22 8 0 -1.330832 0.480957 2.121659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592140 0.000000 3 C 2.781134 1.513346 0.000000 4 O 3.407924 2.395768 1.379012 0.000000 5 C 1.506089 2.542606 3.035172 3.401135 0.000000 6 O 2.553002 3.351118 3.536197 3.348949 1.371738 7 C 4.756620 3.751589 2.416027 1.459054 4.482508 8 H 4.886729 4.142682 2.810659 2.078024 4.284508 9 H 5.285654 4.055987 2.611511 2.110779 5.174349 10 H 5.332201 4.389479 3.248995 2.006416 5.083023 11 C 3.020945 3.563667 3.811146 3.221221 2.474806 12 H 4.065706 4.592382 4.633747 3.856789 3.283413 13 H 3.060817 3.079139 3.111534 2.298123 2.814165 14 H 2.987374 3.780751 4.396385 3.962002 2.802883 15 C 1.519286 2.121599 3.416977 3.663151 2.663059 16 H 2.342580 3.181590 4.467890 4.600420 3.300165 17 C 2.094983 1.523924 2.604989 2.803134 3.201323 18 H 3.157461 2.333353 3.042513 2.964160 4.177211 19 H 1.113505 2.278030 3.523223 4.381518 2.136094 20 H 2.219264 1.120957 2.105954 3.259213 3.335136 21 O 3.681994 2.438415 1.207653 2.249931 3.838205 22 O 2.360159 3.236339 3.486502 4.060795 1.209727 6 7 8 9 10 6 O 0.000000 7 C 4.242681 0.000000 8 H 3.954077 1.095028 0.000000 9 H 5.146588 1.095669 1.804343 0.000000 10 H 4.611142 1.094112 1.816026 1.816860 0.000000 11 C 1.444739 4.175327 4.155789 5.162958 4.218326 12 H 1.983921 4.508018 4.339415 5.573805 4.396116 13 H 2.084412 3.294786 3.498003 4.253572 3.272661 14 H 2.099146 5.078208 5.167398 6.009362 5.093079 15 C 3.145689 5.108358 5.467347 5.692618 5.415544 16 H 3.608261 6.020719 6.358872 6.667100 6.221834 17 C 3.626205 4.243258 4.817217 4.686514 4.533006 18 H 4.420320 4.269140 5.032814 4.631663 4.367621 19 H 3.383212 5.688543 5.773545 6.110654 6.348320 20 H 4.346385 4.480446 4.905443 4.544794 5.198484 21 O 4.446177 2.670817 2.940344 2.427984 3.677053 22 O 2.173312 4.917704 4.518275 5.498946 5.669969 11 12 13 14 15 11 C 0.000000 12 H 1.099333 0.000000 13 H 1.098261 1.810064 0.000000 14 H 1.091459 1.800667 1.824815 0.000000 15 C 2.887774 3.966127 2.821778 2.458915 0.000000 16 H 3.182532 4.152519 3.348464 2.402941 1.064403 17 C 3.247869 4.299579 2.699961 3.150796 1.344368 18 H 3.786557 4.735013 3.040286 3.701326 2.244667 19 H 4.024421 5.031102 4.163905 3.874847 2.215281 20 H 4.657657 5.698040 4.194139 4.790390 2.782230 21 O 4.908425 5.655810 4.239803 5.551471 4.505275 22 O 3.521930 4.150677 3.868011 3.934228 3.745524 16 17 18 19 20 16 H 0.000000 17 C 2.242480 0.000000 18 H 2.902491 1.065248 0.000000 19 H 2.793606 2.902125 3.943514 0.000000 20 H 3.758289 2.208875 2.859624 2.396559 0.000000 21 O 5.567273 3.693077 4.064810 4.196260 2.559813 22 O 4.380473 4.218954 5.203918 2.542708 3.785776 21 22 21 O 0.000000 22 O 3.952828 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): 1.2144173 0.7971064 0.7562279 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 437.0918251021 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000137 -0.000139 -0.000039 Rot= 1.000000 -0.000013 -0.000032 0.000045 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) = -0.188761397902 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=2.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.17D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=9.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.34D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.96D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.23D-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 0.008119456 0.000737741 0.000906227 2 6 0.003201786 -0.004790586 -0.003891381 3 6 -0.000921335 -0.000942259 -0.001825487 4 8 -0.004509939 0.001485551 0.000451726 5 6 0.003632344 0.000709484 0.001696733 6 8 -0.003225998 0.000716848 0.000730338 7 6 -0.001811522 -0.001346180 -0.000164377 8 1 0.000004482 -0.000076398 -0.000005134 9 1 -0.000262273 -0.000265300 -0.000024100 10 1 -0.000065270 -0.000145125 -0.000015202 11 6 0.000211123 0.000380914 0.000740655 12 1 0.000265269 0.000037432 0.000077041 13 1 -0.000056647 -0.000160738 0.000108751 14 1 -0.000064078 0.000249400 0.000000299 15 6 0.003252811 0.004618781 0.000876778 16 1 0.000194059 0.001113721 0.000339052 17 6 0.000096163 -0.005637935 -0.003182156 18 1 -0.000351885 -0.001107461 -0.000343602 19 1 0.000681292 0.000011597 0.000050917 20 1 0.000382129 -0.000395251 -0.000365374 21 8 -0.004700056 0.000810940 0.001529262 22 8 -0.004071912 0.003994823 0.002309032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119456 RMS 0.002198574 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 = 0.000000014 at pt 25 Maximum DWI gradient std dev = 0.002290372 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17500 NET REACTION COORDINATE UP TO THIS POINT = 4.19935 # 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 -1.376442 -0.935690 0.236928 2 6 0 0.105585 -1.402208 -0.098609 3 6 0 1.378264 -0.662784 0.246380 4 8 0 1.634773 0.358056 -0.643817 5 6 0 -1.377124 0.408232 0.917720 6 8 0 -1.330194 1.616023 0.268661 7 6 0 2.834941 1.150770 -0.399866 8 1 0 2.617496 1.855791 0.409305 9 1 0 3.678456 0.502640 -0.137066 10 1 0 2.987165 1.657218 -1.357665 11 6 0 -1.224694 1.733553 -1.167376 12 1 0 -1.245612 2.824399 -1.302319 13 1 0 -0.264312 1.316316 -1.498438 14 1 0 -2.081554 1.270341 -1.659906 15 6 0 -1.652722 -1.114481 -1.246859 16 1 0 -2.578506 -1.062335 -1.769535 17 6 0 -0.370805 -1.386571 -1.546420 18 1 0 0.205328 -1.559004 -2.425534 19 1 0 -1.929586 -1.653975 0.883989 20 1 0 0.253435 -2.443165 0.289916 21 8 0 2.189884 -0.972649 1.085077 22 8 0 -1.335293 0.485339 2.124200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.589537 0.000000 3 C 2.768207 1.511779 0.000000 4 O 3.393657 2.394618 1.378536 0.000000 5 C 1.506521 2.551282 3.031490 3.392998 0.000000 6 O 2.552330 3.362450 3.539661 3.347555 1.371948 7 C 4.742844 3.749378 2.414233 1.458873 4.475364 8 H 4.875820 4.145146 2.811665 2.077985 4.279124 9 H 5.268839 4.049115 2.606939 2.110531 5.165305 10 H 5.320429 4.387347 3.247142 2.006580 5.077830 11 C 3.019927 3.570000 3.810056 3.216000 2.475346 12 H 4.065055 4.597702 4.630728 3.848778 3.283860 13 H 3.052844 3.080051 3.107938 2.292414 2.810834 14 H 2.993616 3.789953 4.397867 3.959266 2.807776 15 C 1.519843 2.119648 3.408910 3.652348 2.660829 16 H 2.342412 3.179914 4.458653 4.586554 3.290475 17 C 2.096409 1.524253 2.607151 2.807268 3.210293 18 H 3.158990 2.334334 3.052558 2.982104 4.189453 19 H 1.113817 2.273941 3.511535 4.368880 2.135193 20 H 2.220763 1.120894 2.106393 3.259876 3.344148 21 O 3.665980 2.435147 1.207542 2.251222 3.828627 22 O 2.362798 3.252667 3.493964 4.061947 1.209665 6 7 8 9 10 6 O 0.000000 7 C 4.244023 0.000000 8 H 3.957464 1.095032 0.000000 9 H 5.146922 1.095743 1.804210 0.000000 10 H 4.613699 1.094094 1.816114 1.816809 0.000000 11 C 1.444696 4.172451 4.154912 5.159221 4.216846 12 H 1.983760 4.501819 4.334913 5.567300 4.391102 13 H 2.085322 3.292360 3.497904 4.249802 3.272328 14 H 2.098430 5.076802 5.167732 6.007172 5.092439 15 C 3.139503 5.097831 5.458953 5.680509 5.405844 16 H 3.589726 6.006600 6.345175 6.653096 6.208245 17 C 3.637378 4.246115 4.823662 4.685287 4.536104 18 H 4.438166 4.284982 5.051306 4.642206 4.384409 19 H 3.380945 5.675878 5.763657 6.094561 6.337464 20 H 4.357218 4.478431 4.907552 4.537714 5.196243 21 O 4.445077 2.670217 2.939318 2.426099 3.676798 22 O 2.172901 4.919813 4.521454 5.500118 5.672771 11 12 13 14 15 11 C 0.000000 12 H 1.099361 0.000000 13 H 1.098190 1.809898 0.000000 14 H 1.091494 1.800490 1.824981 0.000000 15 C 2.881115 3.960252 2.810649 2.458024 0.000000 16 H 3.164237 4.135409 3.329710 2.387542 1.064418 17 C 3.256988 4.307800 2.705409 3.162075 1.344277 18 H 3.803795 4.751954 3.057374 3.717689 2.244822 19 H 4.022476 5.030269 4.155926 3.878933 2.215451 20 H 4.664069 5.703472 4.195232 4.800428 2.785770 21 O 4.904734 5.649768 4.235208 5.550777 4.497074 22 O 3.522037 4.149733 3.867949 3.936063 3.744894 16 17 18 19 20 16 H 0.000000 17 C 2.242511 0.000000 18 H 2.902886 1.065131 0.000000 19 H 2.795054 2.899688 3.939520 0.000000 20 H 3.764030 2.208664 2.856173 2.396106 0.000000 21 O 5.558274 3.695029 4.075128 4.180273 2.558229 22 O 4.370590 4.231753 5.220434 2.543221 3.803261 21 22 21 O 0.000000 22 O 3.953780 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): 1.2124702 0.7984207 0.7569124 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 437.1367775197 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000125 -0.000129 -0.000039 Rot= 1.000000 -0.000015 -0.000031 0.000047 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) = -0.189646254271 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.16D-05 Max=8.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=9.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.34D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=2.15D-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 0.007067504 0.000765459 0.000714817 2 6 0.002907624 -0.004523313 -0.003554567 3 6 -0.000547335 -0.001180261 -0.001853412 4 8 -0.004048066 0.001303939 0.000427162 5 6 0.003249647 0.000682146 0.001560428 6 8 -0.002991688 0.000676157 0.000740836 7 6 -0.001686415 -0.001097840 -0.000176076 8 1 -0.000005106 -0.000062519 -0.000005989 9 1 -0.000234538 -0.000220462 -0.000025904 10 1 -0.000070530 -0.000120040 -0.000016415 11 6 0.000275743 0.000425169 0.000765000 12 1 0.000269810 0.000039312 0.000081842 13 1 -0.000051600 -0.000154360 0.000108847 14 1 -0.000055301 0.000250558 0.000002433 15 6 0.002971494 0.004130803 0.000737170 16 1 0.000196652 0.000991576 0.000288808 17 6 -0.000006841 -0.005184759 -0.002788843 18 1 -0.000339086 -0.000995604 -0.000301976 19 1 0.000575611 0.000028139 0.000031331 20 1 0.000319041 -0.000366770 -0.000314516 21 8 -0.004077818 0.000968143 0.001526865 22 8 -0.003718803 0.003644527 0.002052157 ------------------------------------------------------------------- Cartesian Forces: Max 0.007067504 RMS 0.001984536 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 = 0.000000010 at pt 24 Maximum DWI gradient std dev = 0.002512337 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.37435 # 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 -1.365217 -0.934384 0.238017 2 6 0 0.110265 -1.409615 -0.104319 3 6 0 1.377546 -0.664913 0.243248 4 8 0 1.629908 0.359576 -0.643303 5 6 0 -1.371930 0.409345 0.920183 6 8 0 -1.333857 1.616874 0.269605 7 6 0 2.832165 1.149102 -0.400173 8 1 0 2.617259 1.854674 0.409198 9 1 0 3.674018 0.498608 -0.137600 10 1 0 2.985663 1.655044 -1.358016 11 6 0 -1.224168 1.734313 -1.166060 12 1 0 -1.240121 2.825317 -1.300621 13 1 0 -0.265240 1.313239 -1.496253 14 1 0 -2.082643 1.275384 -1.659873 15 6 0 -1.647998 -1.107835 -1.245683 16 1 0 -2.575208 -1.043369 -1.764493 17 6 0 -0.370791 -1.395025 -1.550846 18 1 0 0.199042 -1.578229 -2.431762 19 1 0 -1.918860 -1.653314 0.884456 20 1 0 0.259339 -2.450327 0.284043 21 8 0 2.185076 -0.971350 1.087003 22 8 0 -1.339806 0.489751 2.126698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587478 0.000000 3 C 2.755974 1.510426 0.000000 4 O 3.379620 2.393712 1.378128 0.000000 5 C 1.506985 2.560297 3.028513 3.384966 0.000000 6 O 2.551646 3.374159 3.543862 3.346356 1.372162 7 C 4.729294 3.747440 2.412583 1.458727 4.468221 8 H 4.865003 4.147807 2.812960 2.077965 4.273606 9 H 5.252470 4.042618 2.602424 2.110320 5.156400 10 H 5.308730 4.385408 3.245348 2.006770 5.072531 11 C 3.018819 3.576631 3.809377 3.210751 2.475840 12 H 4.064284 4.603187 4.627895 3.840444 3.284244 13 H 3.044577 3.080977 3.104464 2.286610 2.807302 14 H 2.999959 3.799712 4.399947 3.956659 2.812796 15 C 1.520334 2.117846 3.401031 3.641542 2.658763 16 H 2.342222 3.178377 4.449553 4.572562 3.281119 17 C 2.097881 1.524489 2.609314 2.811594 3.219319 18 H 3.160564 2.335231 3.062466 3.000176 4.201659 19 H 1.114120 2.270333 3.500626 4.356550 2.134238 20 H 2.222472 1.120771 2.107073 3.260979 3.353123 21 O 3.650579 2.432317 1.207448 2.252450 3.819220 22 O 2.365570 3.269210 3.502090 4.063133 1.209619 6 7 8 9 10 6 O 0.000000 7 C 4.245369 0.000000 8 H 3.960726 1.095034 0.000000 9 H 5.147343 1.095811 1.804063 0.000000 10 H 4.616152 1.094076 1.816210 1.816753 0.000000 11 C 1.444630 4.169280 4.153611 5.155281 4.214950 12 H 1.983615 4.494888 4.329550 5.560121 4.385211 13 H 2.086238 3.289719 3.497527 4.245859 3.271744 14 H 2.097661 5.075247 5.167757 6.004985 5.091462 15 C 3.133500 5.087290 5.450459 5.668542 5.396011 16 H 3.571471 5.992327 6.331295 6.639074 6.194347 17 C 3.648709 4.249184 4.830193 4.684399 4.539371 18 H 4.455990 4.301050 5.069877 4.653160 4.401391 19 H 3.378521 5.663572 5.753974 6.079116 6.326789 20 H 4.368135 4.476994 4.910039 4.531449 5.194542 21 O 4.444090 2.669594 2.938131 2.424330 3.676547 22 O 2.172381 4.921907 4.524509 5.501414 5.675458 11 12 13 14 15 11 C 0.000000 12 H 1.099387 0.000000 13 H 1.098122 1.809708 0.000000 14 H 1.091534 1.800333 1.825146 0.000000 15 C 2.874679 3.954626 2.799358 2.457682 0.000000 16 H 3.146259 4.118782 3.310816 2.372800 1.064443 17 C 3.266354 4.316206 2.710871 3.173863 1.344195 18 H 3.821055 4.768846 3.074301 3.734301 2.244908 19 H 4.020351 5.029253 4.147610 3.883001 2.215491 20 H 4.670631 5.708936 4.196316 4.810884 2.789315 21 O 4.901005 5.643350 4.230438 5.550366 4.489155 22 O 3.522011 4.148653 3.867635 3.937911 3.744358 16 17 18 19 20 16 H 0.000000 17 C 2.242490 0.000000 18 H 2.903065 1.065029 0.000000 19 H 2.796383 2.897227 3.935537 0.000000 20 H 3.769706 2.208516 2.853031 2.395887 0.000000 21 O 5.549461 3.697324 4.085871 4.165140 2.557456 22 O 4.360968 4.244491 5.236808 2.543855 3.820563 21 22 21 O 0.000000 22 O 3.954817 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): 1.2104588 0.7996983 0.7574936 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 437.1718345097 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000116 -0.000117 -0.000038 Rot= 1.000000 -0.000016 -0.000029 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) = -0.190440839561 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.14D-05 Max=8.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=9.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.33D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.93D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.12D-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 0.006148662 0.000763426 0.000549159 2 6 0.002594901 -0.004183728 -0.003180901 3 6 -0.000285757 -0.001307372 -0.001789252 4 8 -0.003580970 0.001071573 0.000377829 5 6 0.002866192 0.000647006 0.001407708 6 8 -0.002750464 0.000639935 0.000739467 7 6 -0.001579142 -0.000870230 -0.000182415 8 1 -0.000017852 -0.000050442 -0.000006528 9 1 -0.000207064 -0.000176364 -0.000027358 10 1 -0.000078150 -0.000096004 -0.000017176 11 6 0.000340323 0.000473592 0.000776542 12 1 0.000272209 0.000041207 0.000085625 13 1 -0.000046049 -0.000146140 0.000107951 14 1 -0.000045552 0.000250636 0.000003710 15 6 0.002692951 0.003660911 0.000598792 16 1 0.000194903 0.000878568 0.000244614 17 6 -0.000093563 -0.004734518 -0.002418198 18 1 -0.000320501 -0.000892385 -0.000259189 19 1 0.000488237 0.000037936 0.000016206 20 1 0.000264574 -0.000334514 -0.000266238 21 8 -0.003499579 0.001064912 0.001452688 22 8 -0.003358310 0.003261994 0.001786962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148662 RMS 0.001775294 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.002796680 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.54937 # 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 -1.354269 -0.932939 0.238948 2 6 0 0.114924 -1.417240 -0.110001 3 6 0 1.377150 -0.667455 0.239914 4 8 0 1.625109 0.360928 -0.642817 5 6 0 -1.366819 0.410521 0.922645 6 8 0 -1.337624 1.617782 0.270655 7 6 0 2.829235 1.147644 -0.400528 8 1 0 2.616672 1.853670 0.409067 9 1 0 3.669639 0.495067 -0.138229 10 1 0 2.983788 1.653137 -1.358418 11 6 0 -1.223453 1.735262 -1.164571 12 1 0 -1.233920 2.826418 -1.298639 13 1 0 -0.266136 1.309984 -1.493832 14 1 0 -2.083651 1.281031 -1.659827 15 6 0 -1.643222 -1.101244 -1.244614 16 1 0 -2.571574 -1.024537 -1.759768 17 6 0 -0.370913 -1.403671 -1.555130 18 1 0 0.192461 -1.597577 -2.437801 19 1 0 -1.908648 -1.652402 0.884679 20 1 0 0.264822 -2.457597 0.278510 21 8 0 2.180475 -0.969795 1.089028 22 8 0 -1.344358 0.494142 2.129126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585825 0.000000 3 C 2.744291 1.509249 0.000000 4 O 3.365754 2.392997 1.377778 0.000000 5 C 1.507476 2.569559 3.026140 3.377095 0.000000 6 O 2.550972 3.386171 3.548698 3.345430 1.372378 7 C 4.715873 3.745733 2.411079 1.458610 4.461055 8 H 4.854123 4.150546 2.814445 2.077964 4.267862 9 H 5.236517 4.036547 2.598067 2.110143 5.147671 10 H 5.296991 4.383622 3.243624 2.006962 5.067063 11 C 3.017661 3.583523 3.809037 3.205515 2.476280 12 H 4.063425 4.608782 4.625147 3.831813 3.284558 13 H 3.035995 3.081874 3.101054 2.280733 2.803552 14 H 3.006494 3.810034 4.402585 3.954213 2.817941 15 C 1.520782 2.116195 3.393324 3.630716 2.656848 16 H 2.342027 3.176983 4.440570 4.558426 3.272027 17 C 2.099356 1.524671 2.611498 2.816067 3.228389 18 H 3.162136 2.336063 3.072258 3.018309 4.213836 19 H 1.114420 2.267054 3.490317 4.344443 2.133230 20 H 2.224321 1.120604 2.107931 3.262409 3.362033 21 O 3.635713 2.429892 1.207367 2.253562 3.810020 22 O 2.368424 3.285814 3.510704 4.064376 1.209584 6 7 8 9 10 6 O 0.000000 7 C 4.246673 0.000000 8 H 3.963743 1.095035 0.000000 9 H 5.147850 1.095872 1.803906 0.000000 10 H 4.618412 1.094058 1.816312 1.816694 0.000000 11 C 1.444545 4.165734 4.151737 5.151098 4.212505 12 H 1.983492 4.487105 4.323142 5.552174 4.378267 13 H 2.087161 3.286791 3.496742 4.241707 3.270795 14 H 2.096835 5.073468 5.167328 6.002778 5.090015 15 C 3.127704 5.076697 5.441772 5.656747 5.385981 16 H 3.553463 5.977846 6.317106 6.625053 6.180055 17 C 3.660219 4.252442 4.836736 4.683895 4.542774 18 H 4.473860 4.317325 5.088474 4.664542 4.418565 19 H 3.375973 5.651508 5.744325 6.064260 6.316170 20 H 4.379111 4.476055 4.912767 4.526000 5.193308 21 O 4.443232 2.668935 2.936762 2.422723 3.676286 22 O 2.171757 4.923931 4.527326 5.502824 5.677947 11 12 13 14 15 11 C 0.000000 12 H 1.099411 0.000000 13 H 1.098057 1.809496 0.000000 14 H 1.091579 1.800200 1.825309 0.000000 15 C 2.868515 3.949301 2.787920 2.457969 0.000000 16 H 3.128607 4.102659 3.291771 2.358749 1.064474 17 C 3.276013 4.324838 2.716369 3.186229 1.344118 18 H 3.838455 4.785810 3.091165 3.751308 2.244944 19 H 4.018107 5.028117 4.138949 3.887179 2.215427 20 H 4.677341 5.714406 4.197355 4.821806 2.792890 21 O 4.897220 5.636513 4.225455 5.550242 4.481498 22 O 3.521852 4.147443 3.867039 3.939786 3.743888 16 17 18 19 20 16 H 0.000000 17 C 2.242439 0.000000 18 H 2.903101 1.064940 0.000000 19 H 2.797640 2.894679 3.931481 0.000000 20 H 3.775365 2.208428 2.850126 2.395778 0.000000 21 O 5.540813 3.699919 4.096929 4.150739 2.557386 22 O 4.351545 4.257116 5.252992 2.544547 3.837578 21 22 21 O 0.000000 22 O 3.955928 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): 1.2083959 0.8009522 0.7579848 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 437.1991039898 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000108 -0.000103 -0.000034 Rot= 1.000000 -0.000017 -0.000028 0.000050 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) = -0.191147950948 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.91D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.13D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.98D-07 Max=9.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.33D-07 Max=9.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.17D-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 0.005317971 0.000740903 0.000407316 2 6 0.002279368 -0.003794027 -0.002787586 3 6 -0.000106729 -0.001343300 -0.001659004 4 8 -0.003118415 0.000810666 0.000299670 5 6 0.002489778 0.000605637 0.001244563 6 8 -0.002504591 0.000606471 0.000725623 7 6 -0.001488078 -0.000661978 -0.000185462 8 1 -0.000032994 -0.000040137 -0.000006636 9 1 -0.000180664 -0.000134033 -0.000028364 10 1 -0.000086569 -0.000072702 -0.000017243 11 6 0.000404286 0.000524709 0.000774841 12 1 0.000272253 0.000042988 0.000088575 13 1 -0.000040004 -0.000135970 0.000105988 14 1 -0.000034764 0.000249456 0.000004018 15 6 0.002423233 0.003208588 0.000470764 16 1 0.000190420 0.000772122 0.000205203 17 6 -0.000157930 -0.004286421 -0.002063966 18 1 -0.000297691 -0.000795704 -0.000216261 19 1 0.000412924 0.000043364 0.000004655 20 1 0.000217564 -0.000299470 -0.000220319 21 8 -0.002964961 0.001103821 0.001331089 22 8 -0.002994409 0.002855016 0.001522537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317971 RMS 0.001570153 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.003163621 at pt 72 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17502 NET REACTION COORDINATE UP TO THIS POINT = 4.72438 # 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 -1.343558 -0.931362 0.239724 2 6 0 0.119541 -1.425024 -0.115592 3 6 0 1.377013 -0.670341 0.236453 4 8 0 1.620400 0.362030 -0.642417 5 6 0 -1.361815 0.411760 0.925081 6 8 0 -1.341504 1.618761 0.271818 7 6 0 2.826087 1.146419 -0.400936 8 1 0 2.615592 1.852770 0.408917 9 1 0 3.665317 0.492112 -0.138968 10 1 0 2.981440 1.651563 -1.358863 11 6 0 -1.222501 1.736452 -1.162896 12 1 0 -1.226902 2.827750 -1.296324 13 1 0 -0.266970 1.306563 -1.491150 14 1 0 -2.084528 1.287389 -1.659791 15 6 0 -1.638377 -1.094712 -1.243661 16 1 0 -2.567593 -1.005802 -1.755360 17 6 0 -0.371154 -1.412532 -1.559248 18 1 0 0.185634 -1.617151 -2.443584 19 1 0 -1.898876 -1.651266 0.884674 20 1 0 0.269920 -2.464923 0.273380 21 8 0 2.176086 -0.968010 1.091110 22 8 0 -1.348940 0.498456 2.131463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584490 0.000000 3 C 2.733067 1.508217 0.000000 4 O 3.352027 2.392422 1.377476 0.000000 5 C 1.507987 2.578990 3.024290 3.369440 0.000000 6 O 2.550326 3.398435 3.554093 3.344857 1.372595 7 C 4.702506 3.744213 2.409709 1.458513 4.453825 8 H 4.843024 4.153229 2.816009 2.077983 4.261771 9 H 5.220969 4.030941 2.593949 2.109992 5.139135 10 H 5.285129 4.381960 3.241983 2.007142 5.061360 11 C 3.016493 3.590662 3.808977 3.200316 2.476664 12 H 4.062508 4.614447 4.622383 3.822891 3.284790 13 H 3.027091 3.082713 3.097652 2.274787 2.799559 14 H 3.013312 3.820949 4.405760 3.951940 2.823226 15 C 1.521195 2.114692 3.385765 3.619837 2.655068 16 H 2.341829 3.175732 4.431678 4.544106 3.263151 17 C 2.100808 1.524822 2.613710 2.820627 3.237490 18 H 3.163681 2.336842 3.081952 3.036431 4.225988 19 H 1.114720 2.264006 3.480497 4.332514 2.132169 20 H 2.226265 1.120403 2.108920 3.264068 3.370842 21 O 3.621339 2.427832 1.207296 2.254531 3.801062 22 O 2.371304 3.302342 3.519655 4.065710 1.209561 6 7 8 9 10 6 O 0.000000 7 C 4.247883 0.000000 8 H 3.966378 1.095035 0.000000 9 H 5.148430 1.095925 1.803743 0.000000 10 H 4.620393 1.094042 1.816418 1.816634 0.000000 11 C 1.444443 4.161705 4.149106 5.146608 4.209362 12 H 1.983395 4.478316 4.315460 5.543328 4.370065 13 H 2.088096 3.283476 3.495391 4.237288 3.269356 14 H 2.095950 5.071364 5.166269 6.000507 5.087947 15 C 3.122138 5.065994 5.432763 5.645133 5.375686 16 H 3.535686 5.963078 6.302455 6.611024 6.165271 17 C 3.671936 4.255851 4.843193 4.683798 4.546286 18 H 4.491846 4.333789 5.107035 4.676370 4.435948 19 H 3.373327 5.639602 5.734547 6.049972 6.305523 20 H 4.390121 4.475542 4.915589 4.521372 5.192495 21 O 4.442528 2.668241 2.935191 2.421334 3.676020 22 O 2.171041 4.925824 4.529772 5.504331 5.680160 11 12 13 14 15 11 C 0.000000 12 H 1.099433 0.000000 13 H 1.097996 1.809264 0.000000 14 H 1.091629 1.800095 1.825466 0.000000 15 C 2.862686 3.944337 2.776353 2.458988 0.000000 16 H 3.111310 4.087088 3.272569 2.345466 1.064511 17 C 3.286029 4.333754 2.721942 3.199270 1.344045 18 H 3.856120 4.802978 3.108067 3.768861 2.244944 19 H 4.015802 5.026916 4.129941 3.891589 2.215270 20 H 4.684204 5.719863 4.198324 4.833262 2.796514 21 O 4.893368 5.629206 4.220222 5.550415 4.474074 22 O 3.521565 4.146110 3.866138 3.941714 3.743450 16 17 18 19 20 16 H 0.000000 17 C 2.242372 0.000000 18 H 2.903042 1.064862 0.000000 19 H 2.798855 2.892003 3.927295 0.000000 20 H 3.781045 2.208399 2.847404 2.395704 0.000000 21 O 5.532297 3.702760 4.108205 4.137000 2.557909 22 O 4.342269 4.269576 5.268943 2.545234 3.854192 21 22 21 O 0.000000 22 O 3.957102 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): 1.2062891 0.8021941 0.7583992 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 437.2203446690 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000101 -0.000086 -0.000029 Rot= 1.000000 -0.000018 -0.000027 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) = -0.191769980457 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.92D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.11D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.98D-07 Max=9.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.33D-07 Max=9.67D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-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 0.004548158 0.000703437 0.000286888 2 6 0.001967425 -0.003371660 -0.002383992 3 6 0.000012277 -0.001308811 -0.001484889 4 8 -0.002667758 0.000539070 0.000193195 5 6 0.002124527 0.000559249 0.001076349 6 8 -0.002254911 0.000574354 0.000699721 7 6 -0.001409786 -0.000470865 -0.000186996 8 1 -0.000049671 -0.000031411 -0.000006318 9 1 -0.000155778 -0.000094087 -0.000028912 10 1 -0.000094623 -0.000049984 -0.000016567 11 6 0.000466927 0.000576417 0.000760137 12 1 0.000269646 0.000044432 0.000090775 13 1 -0.000033460 -0.000123782 0.000102972 14 1 -0.000022863 0.000246700 0.000003403 15 6 0.002164380 0.002772590 0.000355111 16 1 0.000184057 0.000670526 0.000169400 17 6 -0.000197200 -0.003839242 -0.001722707 18 1 -0.000271323 -0.000703675 -0.000173727 19 1 0.000345636 0.000045890 -0.000004123 20 1 0.000176630 -0.000262591 -0.000176477 21 8 -0.002472538 0.001091114 0.001180492 22 8 -0.002629752 0.002432328 0.001266265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004548158 RMS 0.001369422 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.003642493 at pt 72 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17501 NET REACTION COORDINATE UP TO THIS POINT = 4.89940 # 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 -1.333077 -0.929652 0.240343 2 6 0 0.124092 -1.432917 -0.121020 3 6 0 1.377089 -0.673513 0.232928 4 8 0 1.615802 0.362791 -0.642180 5 6 0 -1.356940 0.413066 0.927466 6 8 0 -1.345505 1.619831 0.273101 7 6 0 2.822639 1.145467 -0.401409 8 1 0 2.613835 1.851964 0.408753 9 1 0 3.661039 0.489863 -0.139832 10 1 0 2.978503 1.650413 -1.359342 11 6 0 -1.221248 1.737952 -1.161015 12 1 0 -1.218928 2.829376 -1.293608 13 1 0 -0.267698 1.302998 -1.488168 14 1 0 -2.085204 1.294593 -1.659800 15 6 0 -1.633437 -1.088247 -1.242834 16 1 0 -2.563227 -0.987153 -1.751299 17 6 0 -0.371487 -1.421635 -1.563159 18 1 0 0.178620 -1.637051 -2.449028 19 1 0 -1.889530 -1.649914 0.884441 20 1 0 0.274653 -2.472249 0.268742 21 8 0 2.171915 -0.966018 1.093218 22 8 0 -1.353540 0.502629 2.133689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583414 0.000000 3 C 2.722253 1.507307 0.000000 4 O 3.338434 2.391939 1.377216 0.000000 5 C 1.508508 2.588519 3.022905 3.362069 0.000000 6 O 2.549723 3.410911 3.559994 3.344731 1.372810 7 C 4.689130 3.742838 2.408462 1.458427 4.446482 8 H 4.831549 4.155710 2.817533 2.078020 4.255179 9 H 5.205838 4.025846 2.590140 2.109857 5.130803 10 H 5.273087 4.380414 3.240445 2.007298 5.055353 11 C 3.015363 3.598046 3.809146 3.195169 2.476992 12 H 4.061567 4.620152 4.619508 3.813672 3.284932 13 H 3.017864 3.083475 3.094202 2.268756 2.795302 14 H 3.020514 3.832511 4.409460 3.949842 2.828676 15 C 1.521572 2.113331 3.378334 3.608856 2.653412 16 H 2.341626 3.174618 4.422851 4.529544 3.254462 17 C 2.102218 1.524956 2.615938 2.825189 3.246607 18 H 3.165179 2.337576 3.091540 3.054433 4.238117 19 H 1.115025 2.261131 3.471113 4.320752 2.131053 20 H 2.228275 1.120177 2.110000 3.265871 3.379505 21 O 3.607450 2.426098 1.207232 2.255350 3.792383 22 O 2.374154 3.318651 3.528815 4.067185 1.209548 6 7 8 9 10 6 O 0.000000 7 C 4.248930 0.000000 8 H 3.968458 1.095034 0.000000 9 H 5.149060 1.095971 1.803579 0.000000 10 H 4.621996 1.094029 1.816526 1.816572 0.000000 11 C 1.444326 4.157050 4.145484 5.141718 4.205343 12 H 1.983330 4.468315 4.306210 5.533408 4.360356 13 H 2.089047 3.279640 3.493265 4.232513 3.267279 14 H 2.095004 5.068798 5.164353 5.998100 5.085078 15 C 3.116833 5.055105 5.423274 5.633695 5.365055 16 H 3.518154 5.947926 6.287160 6.596961 6.149891 17 C 3.683894 4.259357 4.849437 4.684117 4.549885 18 H 4.510014 4.350401 5.125467 4.688645 4.453558 19 H 3.370598 5.627797 5.724484 6.036273 6.294797 20 H 4.401142 4.475400 4.918353 4.517594 5.192091 21 O 4.442010 2.667531 2.933395 2.420226 3.675779 22 O 2.170252 4.927518 4.531686 5.505911 5.682013 11 12 13 14 15 11 C 0.000000 12 H 1.099452 0.000000 13 H 1.097940 1.809012 0.000000 14 H 1.091684 1.800025 1.825612 0.000000 15 C 2.857270 3.939818 2.764685 2.460870 0.000000 16 H 3.094436 4.072164 3.253226 2.333076 1.064550 17 C 3.296483 4.343030 2.727640 3.213108 1.343976 18 H 3.874178 4.820489 3.125114 3.787125 2.244914 19 H 4.013492 5.025699 4.120594 3.896354 2.215029 20 H 4.691238 5.725291 4.199210 4.845338 2.800202 21 O 4.889435 5.621368 4.214700 5.550905 4.466854 22 O 3.521164 4.144664 3.864904 3.943742 3.743012 16 17 18 19 20 16 H 0.000000 17 C 2.242297 0.000000 18 H 2.902915 1.064794 0.000000 19 H 2.800044 2.889171 3.922935 0.000000 20 H 3.786772 2.208427 2.844829 2.395623 0.000000 21 O 5.523884 3.705782 4.119590 4.123911 2.558925 22 O 4.333119 4.281810 5.284604 2.545849 3.870263 21 22 21 O 0.000000 22 O 3.958325 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): 1.2041407 0.8034350 0.7587501 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 437.2369802056 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000095 -0.000065 -0.000021 Rot= 1.000000 -0.000019 -0.000025 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) = -0.192309357936 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.49D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.09D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.96D-07 Max=9.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.32D-07 Max=9.45D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-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 0.003823329 0.000654537 0.000185208 2 6 0.001661544 -0.002931119 -0.001976273 3 6 0.000087531 -0.001222901 -0.001284808 4 8 -0.002234705 0.000270695 0.000062882 5 6 0.001772776 0.000508581 0.000907683 6 8 -0.002001446 0.000542255 0.000662984 7 6 -0.001340266 -0.000295134 -0.000188433 8 1 -0.000066973 -0.000024011 -0.000005685 9 1 -0.000132619 -0.000056916 -0.000029059 10 1 -0.000101567 -0.000027939 -0.000015253 11 6 0.000527299 0.000625809 0.000733408 12 1 0.000263995 0.000045207 0.000092240 13 1 -0.000026420 -0.000109566 0.000098998 14 1 -0.000009780 0.000241909 0.000002055 15 6 0.001916306 0.002352201 0.000250449 16 1 0.000176201 0.000572824 0.000136245 17 6 -0.000210795 -0.003392269 -0.001393426 18 1 -0.000241643 -0.000614798 -0.000131997 19 1 0.000283862 0.000046410 -0.000010822 20 1 0.000140483 -0.000224789 -0.000134536 21 8 -0.002020451 0.001035330 0.001014102 22 8 -0.002266658 0.002003684 0.001024037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823329 RMS 0.001174230 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.004276523 at pt 72 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17500 NET REACTION COORDINATE UP TO THIS POINT = 5.07440 # 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 -1.322854 -0.927801 0.240795 2 6 0 0.128545 -1.440874 -0.126192 3 6 0 1.377341 -0.676926 0.229393 4 8 0 1.611337 0.363106 -0.642211 5 6 0 -1.352231 0.414441 0.929773 6 8 0 -1.349638 1.621016 0.274517 7 6 0 2.818788 1.144845 -0.401971 8 1 0 2.611170 1.851248 0.408577 9 1 0 3.656786 0.488482 -0.140849 10 1 0 2.974837 1.649817 -1.359847 11 6 0 -1.219603 1.739847 -1.158900 12 1 0 -1.209823 2.831380 -1.290397 13 1 0 -0.268250 1.299324 -1.484829 14 1 0 -2.085575 1.302811 -1.659897 15 6 0 -1.628368 -1.081865 -1.242155 16 1 0 -2.558420 -0.968604 -1.747652 17 6 0 -0.371867 -1.431011 -1.566802 18 1 0 0.171516 -1.657363 -2.454022 19 1 0 -1.880653 -1.648338 0.883961 20 1 0 0.279009 -2.479517 0.264735 21 8 0 2.167981 -0.963845 1.095321 22 8 0 -1.358142 0.506584 2.135787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582556 0.000000 3 C 2.711849 1.506502 0.000000 4 O 3.324999 2.391504 1.376995 0.000000 5 C 1.509028 2.598067 3.021949 3.355071 0.000000 6 O 2.549181 3.423560 3.566369 3.345161 1.373023 7 C 4.675704 3.741578 2.407330 1.458345 4.438967 8 H 4.819525 4.157821 2.818884 2.078074 4.247895 9 H 5.191178 4.021332 2.586721 2.109726 5.122691 10 H 5.260829 4.379002 3.239045 2.007426 5.048963 11 C 3.014325 3.605687 3.809497 3.190079 2.477266 12 H 4.060636 4.625879 4.616426 3.804138 3.284970 13 H 3.008331 3.084158 3.090646 2.262600 2.790759 14 H 3.028201 3.844787 4.413679 3.947896 2.834323 15 C 1.521911 2.112109 3.371011 3.597716 2.651877 16 H 2.341412 3.173635 4.414069 4.514679 3.245969 17 C 2.103570 1.525080 2.618147 2.829633 3.255717 18 H 3.166613 2.338270 3.100966 3.072138 4.250205 19 H 1.115336 2.258390 3.462171 4.309188 2.129879 20 H 2.230328 1.119930 2.111141 3.267744 3.387951 21 O 3.594085 2.424654 1.207172 2.256030 3.784041 22 O 2.376910 3.334573 3.538064 4.068865 1.209543 6 7 8 9 10 6 O 0.000000 7 C 4.249723 0.000000 8 H 3.969758 1.095033 0.000000 9 H 5.149703 1.096010 1.803417 0.000000 10 H 4.623101 1.094019 1.816632 1.816511 0.000000 11 C 1.444201 4.151575 4.140558 5.136294 4.200216 12 H 1.983302 4.456839 4.295016 5.522184 4.348827 13 H 2.090021 3.275096 3.490082 4.227252 3.264365 14 H 2.093995 5.065581 5.161277 5.995444 5.081162 15 C 3.111840 5.043941 5.413109 5.622430 5.354011 16 H 3.500923 5.932276 6.271009 6.582834 6.133796 17 C 3.696128 4.262880 4.855292 4.684853 4.553544 18 H 4.528421 4.367074 5.143611 4.701332 4.471383 19 H 3.367800 5.616069 5.713980 6.023244 6.283971 20 H 4.412138 4.475597 4.920894 4.514742 5.192125 21 O 4.441719 2.666835 2.931345 2.419486 3.675609 22 O 2.169414 4.928928 4.532860 5.507532 5.683410 11 12 13 14 15 11 C 0.000000 12 H 1.099468 0.000000 13 H 1.097890 1.808745 0.000000 14 H 1.091744 1.799998 1.825741 0.000000 15 C 2.852381 3.935860 2.752976 2.463783 0.000000 16 H 3.078111 4.058038 3.233799 2.321769 1.064591 17 C 3.307474 4.352763 2.733531 3.227886 1.343910 18 H 3.892760 4.838484 3.142408 3.806274 2.244861 19 H 4.011243 5.024511 4.110927 3.901601 2.214703 20 H 4.698469 5.730679 4.200013 4.858135 2.803968 21 O 4.885406 5.612926 4.208840 5.551729 4.459819 22 O 3.520667 4.143116 3.863310 3.945928 3.742550 16 17 18 19 20 16 H 0.000000 17 C 2.242218 0.000000 18 H 2.902739 1.064734 0.000000 19 H 2.801213 2.886158 3.918368 0.000000 20 H 3.792567 2.208514 2.842382 2.395504 0.000000 21 O 5.515558 3.708905 4.130941 4.111525 2.560341 22 O 4.324112 4.293737 5.299892 2.546325 3.885601 21 22 21 O 0.000000 22 O 3.959580 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): 1.2019479 0.8046855 0.7590516 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 437.2501662300 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000089 -0.000039 -0.000011 Rot= 1.000000 -0.000021 -0.000023 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) = -0.192768960110 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=1.49D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.93D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.07D-05 Max=8.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=2.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=9.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.32D-07 Max=9.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-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 0.003135482 0.000596576 0.000099631 2 6 0.001363194 -0.002485200 -0.001570318 3 6 0.000130364 -0.001101758 -0.001072569 4 8 -0.001824357 0.000016648 -0.000083482 5 6 0.001436570 0.000453972 0.000742613 6 8 -0.001743902 0.000508883 0.000617214 7 6 -0.001275641 -0.000134313 -0.000190851 8 1 -0.000083933 -0.000017711 -0.000004940 9 1 -0.000111313 -0.000022847 -0.000028910 10 1 -0.000106994 -0.000006928 -0.000013516 11 6 0.000584043 0.000668998 0.000696296 12 1 0.000254826 0.000044867 0.000092922 13 1 -0.000018910 -0.000093397 0.000094227 14 1 0.000004522 0.000234499 0.000000287 15 6 0.001678201 0.001948207 0.000154269 16 1 0.000166973 0.000478762 0.000105049 17 6 -0.000199672 -0.002946099 -0.001077634 18 1 -0.000208847 -0.000528126 -0.000091630 19 1 0.000226146 0.000045470 -0.000016043 20 1 0.000108104 -0.000186945 -0.000094577 21 8 -0.001606856 0.000946417 0.000841301 22 8 -0.001908003 0.001580026 0.000800662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135482 RMS 0.000986586 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 23 Maximum DWI gradient std dev = 0.005129297 at pt 72 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17498 NET REACTION COORDINATE UP TO THIS POINT = 5.24938 # 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 -1.312971 -0.925801 0.241061 2 6 0 0.132847 -1.448845 -0.130969 3 6 0 1.377742 -0.680543 0.225906 4 8 0 1.607037 0.362840 -0.642647 5 6 0 -1.347740 0.415887 0.931970 6 8 0 -1.353903 1.622346 0.276089 7 6 0 2.814397 1.144640 -0.402655 8 1 0 2.607290 1.850627 0.408386 9 1 0 3.652534 0.488193 -0.142061 10 1 0 2.970250 1.649954 -1.360374 11 6 0 -1.217438 1.742250 -1.156512 12 1 0 -1.199374 2.833863 -1.286563 13 1 0 -0.268518 1.295609 -1.481055 14 1 0 -2.085481 1.312239 -1.660136 15 6 0 -1.623134 -1.075602 -1.241663 16 1 0 -2.553094 -0.950222 -1.744548 17 6 0 -0.372226 -1.440685 -1.570087 18 1 0 0.164481 -1.678136 -2.458406 19 1 0 -1.872371 -1.646517 0.883192 20 1 0 0.282935 -2.486651 0.261568 21 8 0 2.164315 -0.961510 1.097390 22 8 0 -1.362719 0.510222 2.137738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581889 0.000000 3 C 2.701911 1.505792 0.000000 4 O 3.311795 2.391078 1.376811 0.000000 5 C 1.509533 2.607528 3.021413 3.348573 0.000000 6 O 2.548716 3.436326 3.573192 3.346281 1.373230 7 C 4.662217 3.740412 2.406315 1.458261 4.431217 8 H 4.806766 4.159361 2.819913 2.078145 4.239679 9 H 5.177104 4.017516 2.583800 2.109587 5.114832 10 H 5.248343 4.377767 3.237836 2.007522 5.042103 11 C 3.013442 3.613598 3.809981 3.185041 2.477493 12 H 4.059756 4.631608 4.613040 3.794275 3.284891 13 H 2.998538 3.084777 3.086918 2.256256 2.785914 14 H 3.036469 3.857839 4.418399 3.946053 2.840198 15 C 1.522206 2.111024 3.363791 3.586355 2.650482 16 H 2.341184 3.172782 4.405325 4.499445 3.237727 17 C 2.104843 1.525198 2.620266 2.833783 3.264778 18 H 3.167963 2.338918 3.110100 3.089260 4.262204 19 H 1.115657 2.255770 3.453747 4.297904 2.128644 20 H 2.232396 1.119667 2.112321 3.269625 3.396066 21 O 3.581354 2.423473 1.207114 2.256589 3.776125 22 O 2.379500 3.349879 3.547273 4.070837 1.209545 6 7 8 9 10 6 O 0.000000 7 C 4.250132 0.000000 8 H 3.969971 1.095034 0.000000 9 H 5.150298 1.096041 1.803262 0.000000 10 H 4.623535 1.094011 1.816734 1.816449 0.000000 11 C 1.444073 4.145012 4.133908 5.130146 4.193663 12 H 1.983314 4.443549 4.281390 5.509362 4.335073 13 H 2.091022 3.269572 3.485442 4.221312 3.260329 14 H 2.092926 5.061438 5.156622 5.992364 5.075858 15 C 3.107245 5.032404 5.402033 5.611351 5.342465 16 H 3.484127 5.916002 6.253755 6.568624 6.116849 17 C 3.708667 4.266306 4.860515 4.685992 4.557211 18 H 4.547101 4.383631 5.161199 4.714334 4.489342 19 H 3.364943 5.604440 5.702878 6.011049 6.273061 20 H 4.423042 4.476132 4.923024 4.512960 5.192674 21 O 4.441701 2.666197 2.929005 2.419230 3.675579 22 O 2.168555 4.929947 4.533025 5.509149 5.684224 11 12 13 14 15 11 C 0.000000 12 H 1.099481 0.000000 13 H 1.097846 1.808465 0.000000 14 H 1.091809 1.800023 1.825843 0.000000 15 C 2.848179 3.932620 2.741338 2.467928 0.000000 16 H 3.062543 4.044949 3.214416 2.311821 1.064631 17 C 3.319111 4.363063 2.739705 3.243754 1.343846 18 H 3.911990 4.857103 3.160041 3.826474 2.244789 19 H 4.009123 5.023402 4.100989 3.907451 2.214288 20 H 4.705919 5.736011 4.200753 4.871746 2.807822 21 O 4.881254 5.603793 4.202576 5.552896 4.452972 22 O 3.520097 4.141476 3.861317 3.948350 3.742058 16 17 18 19 20 16 H 0.000000 17 C 2.242137 0.000000 18 H 2.902527 1.064681 0.000000 19 H 2.802361 2.882947 3.913572 0.000000 20 H 3.798444 2.208675 2.840068 2.395326 0.000000 21 O 5.507331 3.712019 4.142049 4.099994 2.562078 22 O 4.315325 4.305239 5.314676 2.546596 3.899928 21 22 21 O 0.000000 22 O 3.960844 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): 1.1997046 0.8059563 0.7593193 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 437.2609038284 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000084 -0.000005 0.000002 Rot= 1.000000 -0.000023 -0.000019 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) = -0.193152582443 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=1.49D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.04D-05 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=9.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.32D-07 Max=9.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-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 0.002483409 0.000531372 0.000027849 2 6 0.001074650 -0.002046111 -0.001173806 3 6 0.000148423 -0.000958774 -0.000858828 4 8 -0.001442551 -0.000213300 -0.000235071 5 6 0.001118898 0.000395570 0.000585012 6 8 -0.001482200 0.000473025 0.000564589 7 6 -0.001212497 0.000010155 -0.000195080 8 1 -0.000099475 -0.000012387 -0.000004392 9 1 -0.000092053 0.000007699 -0.000028601 10 1 -0.000110718 0.000012370 -0.000011635 11 6 0.000635153 0.000700967 0.000650938 12 1 0.000241611 0.000042872 0.000092702 13 1 -0.000011004 -0.000075502 0.000088860 14 1 0.000019987 0.000223787 -0.000001457 15 6 0.001449599 0.001563860 0.000064322 16 1 0.000156337 0.000388825 0.000075446 17 6 -0.000166175 -0.002503517 -0.000779683 18 1 -0.000173344 -0.000443456 -0.000053536 19 1 0.000171878 0.000043407 -0.000020297 20 1 0.000078856 -0.000149959 -0.000057093 21 8 -0.001230589 0.000835264 0.000669364 22 8 -0.001558194 0.001173835 0.000600394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503517 RMS 0.000809671 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.006291170 at pt 72 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17494 NET REACTION COORDINATE UP TO THIS POINT = 5.42432 # 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 -1.303593 -0.923645 0.241102 2 6 0 0.136904 -1.456755 -0.135149 3 6 0 1.378262 -0.684329 0.222536 4 8 0 1.602947 0.361820 -0.643665 5 6 0 -1.343557 0.417398 0.934012 6 8 0 -1.358277 1.623853 0.277846 7 6 0 2.809288 1.144972 -0.403517 8 1 0 2.601795 1.850114 0.408165 9 1 0 3.648256 0.489307 -0.143530 10 1 0 2.964485 1.651056 -1.360932 11 6 0 -1.214576 1.745293 -1.153793 12 1 0 -1.187345 2.836950 -1.281944 13 1 0 -0.268327 1.291963 -1.476732 14 1 0 -2.084686 1.323078 -1.660585 15 6 0 -1.617704 -1.069522 -1.241431 16 1 0 -2.547155 -0.932158 -1.742202 17 6 0 -0.372461 -1.450656 -1.572882 18 1 0 0.157780 -1.699346 -2.461953 19 1 0 -1.864927 -1.644421 0.882052 20 1 0 0.286316 -2.493543 0.259541 21 8 0 2.160986 -0.959031 1.099384 22 8 0 -1.367218 0.513410 2.139517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581393 0.000000 3 C 2.692575 1.505174 0.000000 4 O 3.298971 2.390624 1.376668 0.000000 5 C 1.510005 2.616739 3.021308 3.342760 0.000000 6 O 2.548349 3.449098 3.580420 3.348247 1.373428 7 C 4.648709 3.739336 2.405435 1.458169 4.423174 8 H 4.793089 4.160079 2.820442 2.078236 4.230248 9 H 5.163834 4.014576 2.581531 2.109426 5.107296 10 H 5.235656 4.376785 3.236896 2.007583 5.034671 11 C 3.012787 3.621773 3.810532 3.180041 2.477674 12 H 4.058973 4.637314 4.609252 3.784099 3.284676 13 H 2.988586 3.085369 3.082936 2.249629 2.780768 14 H 3.045371 3.871678 4.423554 3.944208 2.846307 15 C 1.522449 2.110085 3.356693 3.574724 2.649272 16 H 2.340943 3.172064 4.396647 4.483805 3.229871 17 C 2.106012 1.525308 2.622177 2.837384 3.273709 18 H 3.169200 2.339508 3.118704 3.105331 4.274014 19 H 1.115989 2.253274 3.446014 4.287069 2.127351 20 H 2.234442 1.119390 2.113521 3.271452 3.403671 21 O 3.569482 2.422541 1.207054 2.257050 3.768783 22 O 2.381839 3.364230 3.556270 4.073201 1.209554 6 7 8 9 10 6 O 0.000000 7 C 4.249962 0.000000 8 H 3.968671 1.095037 0.000000 9 H 5.150741 1.096064 1.803120 0.000000 10 H 4.623052 1.094006 1.816830 1.816389 0.000000 11 C 1.443948 4.137001 4.124971 5.123013 4.185253 12 H 1.983373 4.428036 4.264727 5.494584 4.318598 13 H 2.092053 3.262684 3.478788 4.214416 3.254755 14 H 2.091805 5.055978 5.149815 5.988593 5.068677 15 C 3.103187 5.020392 5.389769 5.600506 5.330317 16 H 3.468028 5.898985 6.235126 6.554344 6.098897 17 C 3.721510 4.269452 4.864753 4.687501 4.560784 18 H 4.566024 4.399749 5.177784 4.727442 4.507220 19 H 3.362049 5.593003 5.691041 5.999983 6.262137 20 H 4.433731 4.477033 4.924519 4.512483 5.193864 21 O 4.442007 2.665677 2.926327 2.419606 3.675774 22 O 2.167714 4.930425 4.531823 5.510705 5.684280 11 12 13 14 15 11 C 0.000000 12 H 1.099491 0.000000 13 H 1.097810 1.808182 0.000000 14 H 1.091877 1.800110 1.825905 0.000000 15 C 2.844885 3.930314 2.729981 2.473519 0.000000 16 H 3.048071 4.033249 3.195348 2.303613 1.064668 17 C 3.331499 4.374043 2.746279 3.260830 1.343783 18 H 3.931944 4.876450 3.178074 3.847842 2.244704 19 H 4.007216 5.022418 4.090885 3.913994 2.213778 20 H 4.713589 5.741256 4.201468 4.886219 2.811770 21 O 4.876944 5.593882 4.195819 5.554383 4.446360 22 O 3.519478 4.139757 3.858881 3.951088 3.741555 16 17 18 19 20 16 H 0.000000 17 C 2.242053 0.000000 18 H 2.902290 1.064635 0.000000 19 H 2.803473 2.879531 3.908546 0.000000 20 H 3.804399 2.208931 2.837922 2.395073 0.000000 21 O 5.499265 3.714976 4.152592 4.089617 2.564069 22 O 4.306932 4.316133 5.328737 2.546599 3.912832 21 22 21 O 0.000000 22 O 3.962093 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): 1.1974054 0.8072587 0.7595722 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 437.2702420459 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000077 0.000040 0.000019 Rot= 1.000000 -0.000025 -0.000014 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) = -0.193465559322 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.49D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.94D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.01D-05 Max=8.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.91D-07 Max=9.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.32D-07 Max=8.78D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.00D-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 0.001873518 0.000460791 -0.000031791 2 6 0.000800609 -0.001626870 -0.000798037 3 6 0.000146824 -0.000805338 -0.000652466 4 8 -0.001097419 -0.000408968 -0.000377869 5 6 0.000825086 0.000333744 0.000439048 6 8 -0.001217359 0.000433689 0.000507511 7 6 -0.001148019 0.000134352 -0.000201791 8 1 -0.000112326 -0.000008099 -0.000004488 9 1 -0.000075263 0.000034075 -0.000028300 10 1 -0.000112677 0.000028895 -0.000009911 11 6 0.000677625 0.000715528 0.000599793 12 1 0.000223878 0.000038686 0.000091382 13 1 -0.000002859 -0.000056396 0.000083089 14 1 0.000036303 0.000209065 -0.000002641 15 6 0.001231277 0.001206065 -0.000020251 16 1 0.000144200 0.000304428 0.000047485 17 6 -0.000114254 -0.002070840 -0.000507276 18 1 -0.000136000 -0.000361619 -0.000019164 19 1 0.000121315 0.000040445 -0.000024001 20 1 0.000052560 -0.000114827 -0.000023109 21 8 -0.000892490 0.000713592 0.000505178 22 8 -0.001224527 0.000799601 0.000427607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070840 RMS 0.000648291 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 23 Maximum DWI gradient std dev = 0.007872662 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17487 NET REACTION COORDINATE UP TO THIS POINT = 5.59919 # 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 -1.295012 -0.921336 0.240858 2 6 0 0.140560 -1.464475 -0.138445 3 6 0 1.378857 -0.688232 0.219393 4 8 0 1.599127 0.359834 -0.645474 5 6 0 -1.339825 0.418949 0.935841 6 8 0 -1.362677 1.625568 0.279825 7 6 0 2.803250 1.145993 -0.404642 8 1 0 2.594210 1.849738 0.407866 9 1 0 3.643926 0.492217 -0.145350 10 1 0 2.957217 1.653396 -1.361555 11 6 0 -1.210791 1.749112 -1.150676 12 1 0 -1.173553 2.840764 -1.276365 13 1 0 -0.267410 1.288579 -1.471722 14 1 0 -2.082847 1.335454 -1.661314 15 6 0 -1.612067 -1.063739 -1.241578 16 1 0 -2.540511 -0.914712 -1.740945 17 6 0 -0.372425 -1.460857 -1.575004 18 1 0 0.151833 -1.720802 -2.464356 19 1 0 -1.858725 -1.642023 0.880410 20 1 0 0.288956 -2.500025 0.259060 21 8 0 2.158106 -0.956422 1.101245 22 8 0 -1.371548 0.515976 2.141093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581056 0.000000 3 C 2.684097 1.504654 0.000000 4 O 3.286796 2.390105 1.376574 0.000000 5 C 1.510421 2.625437 3.021652 3.337888 0.000000 6 O 2.548101 3.461653 3.587943 3.351200 1.373611 7 C 4.635329 3.738359 2.404723 1.458066 4.414811 8 H 4.778367 4.159672 2.820266 2.078348 4.219307 9 H 5.151738 4.012764 2.580123 2.109230 5.100208 10 H 5.222875 4.376149 3.236331 2.007606 5.026575 11 C 3.012433 3.630138 3.811038 3.175053 2.477808 12 H 4.058338 4.642934 4.604987 3.773698 3.284309 13 H 2.978695 3.085997 3.078612 2.242591 2.775372 14 H 3.054839 3.886164 4.428968 3.942169 2.852591 15 C 1.522636 2.109311 3.349787 3.562818 2.648327 16 H 2.340695 3.171495 4.388127 4.467788 3.222651 17 C 2.107038 1.525408 2.623700 2.840063 3.282359 18 H 3.170283 2.340020 3.126387 3.119622 4.285431 19 H 1.116328 2.250939 3.439274 4.276973 2.126015 20 H 2.236413 1.119104 2.114722 3.273152 3.410479 21 O 3.558865 2.421867 1.206987 2.257436 3.762250 22 O 2.383823 3.377121 3.564797 4.076058 1.209568 6 7 8 9 10 6 O 0.000000 7 C 4.248933 0.000000 8 H 3.965300 1.095045 0.000000 9 H 5.150857 1.096080 1.803001 0.000000 10 H 4.621297 1.094005 1.816914 1.816331 0.000000 11 C 1.443837 4.127086 4.113054 5.114561 4.174436 12 H 1.983480 4.409888 4.244386 5.477497 4.298879 13 H 2.093104 3.253912 3.469384 4.206186 3.247067 14 H 2.090653 5.048669 5.140123 5.983738 5.058971 15 C 3.099877 5.007834 5.376038 5.590007 5.317478 16 H 3.453089 5.881155 6.214896 6.540079 6.079813 17 C 3.734570 4.272040 4.867519 4.689295 4.564060 18 H 4.585026 4.414856 5.192651 4.740249 4.524551 19 H 3.359155 5.581971 5.678409 5.990521 6.251359 20 H 4.443967 4.478350 4.925117 4.513633 5.195855 21 O 4.442670 2.665343 2.923268 2.420789 3.676291 22 O 2.166932 4.930175 4.528823 5.512111 5.683351 11 12 13 14 15 11 C 0.000000 12 H 1.099495 0.000000 13 H 1.097783 1.807910 0.000000 14 H 1.091946 1.800266 1.825912 0.000000 15 C 2.842783 3.929204 2.719278 2.480713 0.000000 16 H 3.035215 4.023432 3.177099 2.297617 1.064699 17 C 3.344669 4.385765 2.753379 3.279077 1.343722 18 H 3.952569 4.896515 3.196477 3.870319 2.244607 19 H 4.005611 5.021605 4.080838 3.921219 2.213162 20 H 4.721414 5.746345 4.202222 4.901446 2.815798 21 O 4.872425 5.583153 4.188474 5.556087 4.440106 22 O 3.518837 4.137978 3.855966 3.954212 3.741098 16 17 18 19 20 16 H 0.000000 17 C 2.241965 0.000000 18 H 2.902037 1.064596 0.000000 19 H 2.804516 2.875929 3.903333 0.000000 20 H 3.810396 2.209318 2.836015 2.394739 0.000000 21 O 5.491519 3.717573 4.162081 4.080901 2.566263 22 O 4.299251 4.326141 5.341725 2.546296 3.923720 21 22 21 O 0.000000 22 O 3.963294 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): 1.1950556 0.8086036 0.7598368 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 437.2796598605 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000070 0.000097 0.000039 Rot= 1.000000 -0.000028 -0.000007 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) = -0.193715533398 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.98D-05 Max=7.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=9.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.31D-07 Max=8.57D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-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 0.001321982 0.000387546 -0.000079894 2 6 0.000549824 -0.001243119 -0.000459641 3 6 0.000129367 -0.000651980 -0.000462427 4 8 -0.000800672 -0.000558334 -0.000494534 5 6 0.000564215 0.000269662 0.000309817 6 8 -0.000953052 0.000390544 0.000448553 7 6 -0.001080119 0.000231665 -0.000211512 8 1 -0.000120944 -0.000005147 -0.000005842 9 1 -0.000061755 0.000055337 -0.000028216 10 1 -0.000112855 0.000041162 -0.000008630 11 6 0.000707132 0.000705897 0.000545473 12 1 0.000201512 0.000032142 0.000088656 13 1 0.000005283 -0.000037126 0.000077028 14 1 0.000052555 0.000189824 -0.000002745 15 6 0.001026273 0.000886645 -0.000097669 16 1 0.000130413 0.000228184 0.000021780 17 6 -0.000049909 -0.001659944 -0.000271763 18 1 -0.000098394 -0.000284831 0.000009344 19 1 0.000075767 0.000036802 -0.000027435 20 1 0.000029584 -0.000082753 0.000005731 21 8 -0.000597373 0.000593832 0.000356908 22 8 -0.000918833 0.000473992 0.000287019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659944 RMS 0.000509063 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.009936194 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17474 NET REACTION COORDINATE UP TO THIS POINT = 5.77392 # 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 -1.287666 -0.918913 0.240252 2 6 0 0.143588 -1.471789 -0.140500 3 6 0 1.379457 -0.692151 0.216642 4 8 0 1.595644 0.356696 -0.648254 5 6 0 -1.336736 0.420483 0.937382 6 8 0 -1.366902 1.627496 0.282053 7 6 0 2.796100 1.147840 -0.406143 8 1 0 2.584133 1.849544 0.407391 9 1 0 3.639526 0.497290 -0.147638 10 1 0 2.948133 1.657187 -1.362335 11 6 0 -1.205855 1.753768 -1.147115 12 1 0 -1.158047 2.845354 -1.269718 13 1 0 -0.265420 1.285744 -1.465913 14 1 0 -2.079552 1.349224 -1.662367 15 6 0 -1.606269 -1.058427 -1.242259 16 1 0 -2.533130 -0.898383 -1.741198 17 6 0 -0.371930 -1.471077 -1.576249 18 1 0 0.147229 -1.742011 -2.465270 19 1 0 -1.854326 -1.639331 0.878095 20 1 0 0.290591 -2.505848 0.260559 21 8 0 2.155839 -0.953704 1.102897 22 8 0 -1.375564 0.517712 2.142428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580865 0.000000 3 C 2.676850 1.504246 0.000000 4 O 3.275683 2.389484 1.376540 0.000000 5 C 1.510755 2.633227 3.022437 3.334241 0.000000 6 O 2.547984 3.473572 3.595488 3.355158 1.373771 7 C 4.622385 3.737491 2.404227 1.457951 4.406182 8 H 4.762680 4.157847 2.819193 2.078484 4.206700 9 H 5.141334 4.012344 2.579803 2.108990 5.093756 10 H 5.210237 4.375939 3.236248 2.007589 5.017792 11 C 3.012424 3.638473 3.811324 3.170026 2.477883 12 H 4.057895 4.648345 4.600232 3.763303 3.283782 13 H 2.969259 3.086745 3.073871 2.235007 2.769878 14 H 3.064553 3.900839 4.434257 3.939620 2.858852 15 C 1.522763 2.108729 3.343218 3.550726 2.647765 16 H 2.340459 3.171096 4.379955 4.451576 3.216452 17 C 2.107874 1.525495 2.624603 2.841351 3.290470 18 H 3.171162 2.340425 3.132610 3.131138 4.296112 19 H 1.116669 2.248837 3.433951 4.268039 2.124675 20 H 2.238230 1.118811 2.115905 3.274639 3.416094 21 O 3.550083 2.421487 1.206908 2.257763 3.756842 22 O 2.385349 3.387875 3.572473 4.079450 1.209585 6 7 8 9 10 6 O 0.000000 7 C 4.246678 0.000000 8 H 3.959254 1.095060 0.000000 9 H 5.150371 1.096087 1.802915 0.000000 10 H 4.617837 1.094007 1.816982 1.816280 0.000000 11 C 1.443745 4.114830 4.097520 5.104449 4.160680 12 H 1.983631 4.388917 4.219981 5.457946 4.275632 13 H 2.094144 3.242689 3.456456 4.196202 3.236606 14 H 2.089515 5.038912 5.126810 5.977294 5.046036 15 C 3.097581 4.994753 5.360700 5.580037 5.303919 16 H 3.440015 5.862602 6.193055 6.526027 6.059598 17 C 3.747587 4.273674 4.868230 4.691181 4.566685 18 H 4.603690 4.428065 5.204801 4.752055 4.540493 19 H 3.356338 5.571718 5.665133 5.983284 6.241006 20 H 4.453345 4.480123 4.924565 4.516728 5.198767 21 O 4.443656 2.665262 2.919823 2.422922 3.677206 22 O 2.166262 4.929002 4.523642 5.513252 5.681208 11 12 13 14 15 11 C 0.000000 12 H 1.099490 0.000000 13 H 1.097768 1.807666 0.000000 14 H 1.092011 1.800486 1.825842 0.000000 15 C 2.842152 3.929525 2.709804 2.489432 0.000000 16 H 3.024649 4.016058 3.160491 2.294272 1.064720 17 C 3.358453 4.398127 2.761083 3.298103 1.343659 18 H 3.973517 4.917013 3.215012 3.893449 2.244504 19 H 4.004386 5.020986 4.071248 3.928885 2.212438 20 H 4.729189 5.751145 4.203098 4.916992 2.819852 21 O 4.867641 5.571712 4.180479 5.557760 4.434430 22 O 3.518199 4.136178 3.852585 3.957711 3.740794 16 17 18 19 20 16 H 0.000000 17 C 2.241868 0.000000 18 H 2.901778 1.064561 0.000000 19 H 2.805437 2.872214 3.898058 0.000000 20 H 3.816331 2.209876 2.834457 2.394342 0.000000 21 O 5.484375 3.719558 4.169863 4.074560 2.568625 22 O 4.292766 4.334872 5.353142 2.545698 3.931847 21 22 21 O 0.000000 22 O 3.964403 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): 1.1926894 0.8099979 0.7601498 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 437.2916627702 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000059 0.000165 0.000060 Rot= 1.000000 -0.000030 0.000003 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) = -0.193913003756 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.95D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=7.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.87D-07 Max=8.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.31D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 0.000855021 0.000315772 -0.000115881 2 6 0.000335736 -0.000913669 -0.000180285 3 6 0.000099998 -0.000509244 -0.000299009 4 8 -0.000566738 -0.000648480 -0.000566336 5 6 0.000349277 0.000206238 0.000203154 6 8 -0.000697716 0.000344417 0.000390810 7 6 -0.001007584 0.000294171 -0.000224423 8 1 -0.000123716 -0.000003917 -0.000009078 9 1 -0.000052594 0.000070372 -0.000028567 10 1 -0.000111201 0.000047534 -0.000008047 11 6 0.000718316 0.000667053 0.000490559 12 1 0.000175362 0.000024185 0.000084124 13 1 0.000013148 -0.000019534 0.000070627 14 1 0.000066703 0.000166218 -0.000001577 15 6 0.000840634 0.000621725 -0.000162491 16 1 0.000115156 0.000163815 -0.000000316 17 6 0.000018060 -0.001289511 -0.000086628 18 1 -0.000063006 -0.000216827 0.000029445 19 1 0.000037647 0.000032808 -0.000030641 20 1 0.000010821 -0.000055205 0.000027384 21 8 -0.000355425 0.000488121 0.000234472 22 8 -0.000657900 0.000213957 0.000182706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289511 RMS 0.000398841 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 = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.012296616 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17457 NET REACTION COORDINATE UP TO THIS POINT = 5.94849 # 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 -1.282008 -0.916464 0.239224 2 6 0 0.145764 -1.478420 -0.141038 3 6 0 1.379954 -0.695926 0.214476 4 8 0 1.592509 0.352388 -0.652017 5 6 0 -1.334461 0.421902 0.938579 6 8 0 -1.370616 1.629584 0.284520 7 6 0 2.787811 1.150528 -0.408147 8 1 0 2.571554 1.849589 0.406563 9 1 0 3.635044 0.504601 -0.150507 10 1 0 2.937132 1.662372 -1.363438 11 6 0 -1.199672 1.759133 -1.143136 12 1 0 -1.141329 2.850592 -1.262109 13 1 0 -0.262046 1.283769 -1.459328 14 1 0 -2.074491 1.363777 -1.663705 15 6 0 -1.600432 -1.053767 -1.243606 16 1 0 -2.525120 -0.883764 -1.743304 17 6 0 -0.370811 -1.480941 -1.576484 18 1 0 0.144554 -1.762167 -2.464481 19 1 0 -1.852241 -1.636421 0.874972 20 1 0 0.291004 -2.510753 0.264269 21 8 0 2.154326 -0.950904 1.104269 22 8 0 -1.379108 0.518459 2.143497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580799 0.000000 3 C 2.671196 1.503965 0.000000 4 O 3.266059 2.388729 1.376572 0.000000 5 C 1.510984 2.639671 3.023560 3.331964 0.000000 6 O 2.547992 3.484278 3.602573 3.359827 1.373899 7 C 4.610311 3.736726 2.403978 1.457822 4.397465 8 H 4.746471 4.154511 2.817171 2.078636 4.192647 9 H 5.133100 4.013419 2.580680 2.108703 5.088117 10 H 5.198083 4.376136 3.236694 2.007533 5.008449 11 C 3.012726 3.646388 3.811154 3.164870 2.477882 12 H 4.057647 4.653359 4.595101 3.753279 3.283118 13 H 2.960815 3.087699 3.068709 2.226790 2.764571 14 H 3.073869 3.914860 4.438820 3.936154 2.864726 15 C 1.522837 2.108361 3.337177 3.538661 2.647692 16 H 2.340260 3.170882 4.372389 4.435521 3.211686 17 C 2.108485 1.525569 2.624684 2.840838 3.297723 18 H 3.171800 2.340705 3.136860 3.138940 4.305631 19 H 1.116996 2.247058 3.430433 4.260676 2.123402 20 H 2.239810 1.118517 2.117047 3.275831 3.420130 21 O 3.543709 2.421442 1.206813 2.258041 3.752824 22 O 2.386354 3.395859 3.578865 4.083257 1.209604 6 7 8 9 10 6 O 0.000000 7 C 4.242852 0.000000 8 H 3.950190 1.095082 0.000000 9 H 5.148929 1.096086 1.802867 0.000000 10 H 4.612324 1.094012 1.817030 1.816237 0.000000 11 C 1.443678 4.100076 4.078222 5.092508 4.143795 12 H 1.983807 4.365501 4.191894 5.436273 4.249233 13 H 2.095119 3.228677 3.439620 4.184187 3.222929 14 H 2.088461 5.026318 5.109575 5.968814 5.029481 15 C 3.096507 4.981323 5.343968 5.570779 5.289731 16 H 3.429558 5.843648 6.170026 6.512463 6.038485 17 C 3.760094 4.273936 4.866458 4.692831 4.568183 18 H 4.621333 4.438367 5.213252 4.761956 4.553927 19 H 3.353713 5.562694 5.651693 5.978786 6.231421 20 H 4.461365 4.482317 4.922777 4.521836 5.202537 21 O 4.444786 2.665469 2.916099 2.426002 3.678529 22 O 2.165749 4.926826 4.516257 5.514015 5.677769 11 12 13 14 15 11 C 0.000000 12 H 1.099473 0.000000 13 H 1.097766 1.807475 0.000000 14 H 1.092065 1.800746 1.825686 0.000000 15 C 2.843081 3.931301 2.702200 2.499147 0.000000 16 H 3.016938 4.011463 3.146481 2.293653 1.064728 17 C 3.372370 4.410748 2.769327 3.317010 1.343597 18 H 3.994051 4.937280 3.233169 3.916239 2.244402 19 H 4.003548 5.020537 4.062658 3.936428 2.211622 20 H 4.736542 5.755468 4.204170 4.932000 2.823831 21 O 4.862554 5.559897 4.171887 5.558985 4.429594 22 O 3.517589 4.134433 3.848880 3.961427 3.740768 16 17 18 19 20 16 H 0.000000 17 C 2.241761 0.000000 18 H 2.901525 1.064532 0.000000 19 H 2.806177 2.868527 3.892936 0.000000 20 H 3.822040 2.210630 2.833356 2.393932 0.000000 21 O 5.478174 3.720711 4.175321 4.071251 2.571127 22 O 4.287982 4.341949 5.362486 2.544900 3.936609 21 22 21 O 0.000000 22 O 3.965372 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): 1.1903817 0.8114425 0.7605581 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 437.3101804895 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000046 0.000233 0.000074 Rot= 1.000000 -0.000031 0.000014 0.000033 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) = -0.194070539748 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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.91D-05 Max=7.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.84D-07 Max=8.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.31D-07 Max=8.23D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.00D-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 0.000499413 0.000250618 -0.000138768 2 6 0.000172183 -0.000655367 0.000020374 3 6 0.000064389 -0.000386634 -0.000171621 4 8 -0.000406217 -0.000672400 -0.000580867 5 6 0.000192223 0.000148223 0.000124171 6 8 -0.000464524 0.000297377 0.000338151 7 6 -0.000930021 0.000317605 -0.000239769 8 1 -0.000119789 -0.000004207 -0.000014150 9 1 -0.000048120 0.000078342 -0.000029402 10 1 -0.000107539 0.000047246 -0.000008429 11 6 0.000706921 0.000600467 0.000437142 12 1 0.000147819 0.000017217 0.000077453 13 1 0.000020377 -0.000005905 0.000063684 14 1 0.000075699 0.000139726 0.000000380 15 6 0.000682585 0.000424763 -0.000207289 16 1 0.000099433 0.000114656 -0.000016939 17 6 0.000078354 -0.000980429 0.000038679 18 1 -0.000033089 -0.000161555 0.000039798 19 1 0.000009577 0.000028900 -0.000033327 20 1 -0.000002737 -0.000033632 0.000040379 21 8 -0.000178691 0.000405082 0.000146309 22 8 -0.000458244 0.000029906 0.000114042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980429 RMS 0.000319762 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 73 Maximum DWI gradient std dev = 0.014334032 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17449 NET REACTION COORDINATE UP TO THIS POINT = 6.12298 # 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 -1.278196 -0.914100 0.237786 2 6 0 0.147011 -1.484195 -0.140080 3 6 0 1.380234 -0.699392 0.213016 4 8 0 1.589607 0.347182 -0.656502 5 6 0 -1.333012 0.423110 0.939440 6 8 0 -1.373444 1.631730 0.287170 7 6 0 2.778584 1.153876 -0.410750 8 1 0 2.557073 1.849930 0.405154 9 1 0 3.630447 0.513719 -0.154018 10 1 0 2.924474 1.668481 -1.365095 11 6 0 -1.192388 1.764875 -1.138863 12 1 0 -1.124252 2.856157 -1.253892 13 1 0 -0.257220 1.282801 -1.452198 14 1 0 -2.067695 1.378185 -1.665166 15 6 0 -1.594694 -1.049814 -1.245638 16 1 0 -2.516703 -0.871154 -1.747261 17 6 0 -0.369024 -1.490073 -1.575780 18 1 0 0.144037 -1.780535 -2.462112 19 1 0 -1.852568 -1.633434 0.871034 20 1 0 0.290202 -2.514631 0.269949 21 8 0 2.153557 -0.948042 1.105362 22 8 0 -1.382125 0.518218 2.144321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580825 0.000000 3 C 2.667202 1.503806 0.000000 4 O 3.258048 2.387827 1.376668 0.000000 5 C 1.511110 2.644550 3.024798 3.330840 0.000000 6 O 2.548089 3.493324 3.608652 3.364558 1.373991 7 C 4.599412 3.736022 2.403970 1.457675 4.388878 8 H 4.730451 4.149949 2.814411 2.078788 4.177803 9 H 5.127080 4.015742 2.582597 2.108377 5.083284 10 H 5.186655 4.376566 3.237582 2.007438 4.998802 11 C 3.013210 3.653493 3.810324 3.159434 2.477792 12 H 4.057541 4.657827 4.589794 3.743911 3.282378 13 H 2.953779 3.088904 3.063214 2.217946 2.759770 14 H 3.082062 3.927344 4.442084 3.931442 2.869826 15 C 1.522872 2.108194 3.331766 3.526819 2.648122 16 H 2.340119 3.170840 4.365582 4.419941 3.208521 17 C 2.108878 1.525635 2.623904 2.838452 3.303918 18 H 3.172208 2.340867 3.139006 3.142781 4.313731 19 H 1.117295 2.245649 3.428765 4.254970 2.122261 20 H 2.241118 1.118224 2.118137 3.276696 3.422479 21 O 3.539882 2.421737 1.206704 2.258275 3.750166 22 O 2.386883 3.400941 3.583733 4.087182 1.209626 6 7 8 9 10 6 O 0.000000 7 C 4.237307 0.000000 8 H 3.938336 1.095107 0.000000 9 H 5.146214 1.096076 1.802850 0.000000 10 H 4.604718 1.094018 1.817056 1.816200 0.000000 11 C 1.443635 4.083146 4.055821 5.078882 4.124200 12 H 1.983984 4.340597 4.161380 5.413309 4.220797 13 H 2.095975 3.212061 3.419304 4.170217 3.206168 14 H 2.087556 5.011018 5.088935 5.958162 5.009598 15 C 3.096632 4.967781 5.326425 5.562227 5.275062 16 H 3.422043 5.824695 6.146576 6.499519 6.016827 17 C 3.771617 4.272610 4.862280 4.693863 4.568148 18 H 4.637332 4.445187 5.217685 4.769271 4.563987 19 H 3.351380 5.555145 5.638777 5.976993 6.222784 20 H 4.467698 4.484790 4.919998 4.528564 5.206840 21 O 4.445716 2.665955 2.912347 2.429812 3.680172 22 O 2.165408 4.923815 4.507265 5.514368 5.673262 11 12 13 14 15 11 C 0.000000 12 H 1.099442 0.000000 13 H 1.097777 1.807352 0.000000 14 H 1.092102 1.801009 1.825452 0.000000 15 C 2.845298 3.934208 2.696775 2.508966 0.000000 16 H 3.012076 4.009386 3.135578 2.295184 1.064728 17 C 3.385781 4.423087 2.777877 3.334723 1.343537 18 H 4.013346 4.956538 3.250378 3.937561 2.244314 19 H 4.003002 5.020178 4.055486 3.943151 2.210750 20 H 4.743100 5.759179 4.205467 4.945540 2.827637 21 O 4.857140 5.548157 4.162885 5.559328 4.425714 22 O 3.517023 4.132833 3.845120 3.965065 3.741087 16 17 18 19 20 16 H 0.000000 17 C 2.241650 0.000000 18 H 2.901297 1.064510 0.000000 19 H 2.806709 2.865023 3.888178 0.000000 20 H 3.827385 2.211564 2.832741 2.393590 0.000000 21 O 5.473088 3.720985 4.178287 4.071081 2.573753 22 O 4.285094 4.347271 5.369605 2.544048 3.938036 21 22 21 O 0.000000 22 O 3.966157 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): 1.1882165 0.8129395 0.7611073 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 437.3397965133 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000033 0.000286 0.000075 Rot= 1.000000 -0.000030 0.000024 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) = -0.194199879500 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.96D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.88D-05 Max=7.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=8.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.31D-07 Max=8.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 0.000262107 0.000195738 -0.000148959 2 6 0.000063715 -0.000471672 0.000138342 3 6 0.000029816 -0.000289093 -0.000082326 4 8 -0.000315409 -0.000638137 -0.000542404 5 6 0.000094060 0.000100261 0.000073327 6 8 -0.000265374 0.000251554 0.000293868 7 6 -0.000847302 0.000307168 -0.000255244 8 1 -0.000110101 -0.000004629 -0.000019706 9 1 -0.000046730 0.000079318 -0.000030359 10 1 -0.000101570 0.000041554 -0.000010027 11 6 0.000672891 0.000516819 0.000386068 12 1 0.000122060 0.000013093 0.000068864 13 1 0.000026081 0.000002532 0.000056043 14 1 0.000077592 0.000113266 0.000002334 15 6 0.000557930 0.000294497 -0.000228437 16 1 0.000085163 0.000080889 -0.000026823 17 6 0.000120265 -0.000742613 0.000107113 18 1 -0.000011443 -0.000120314 0.000042198 19 1 -0.000007632 0.000025398 -0.000034940 20 1 -0.000010863 -0.000018647 0.000045187 21 8 -0.000070588 0.000345900 0.000092928 22 8 -0.000324667 -0.000082881 0.000072951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847302 RMS 0.000265378 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 = 0.000000008 at pt 73 Maximum DWI gradient std dev = 0.015511342 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17460 NET REACTION COORDINATE UP TO THIS POINT = 6.29758 # 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 -1.275965 -0.911895 0.236014 2 6 0 0.147462 -1.489175 -0.137954 3 6 0 1.380226 -0.702472 0.212241 4 8 0 1.586705 0.341508 -0.661303 5 6 0 -1.332201 0.424060 0.940041 6 8 0 -1.375129 1.633835 0.289946 7 6 0 2.768725 1.157593 -0.414007 8 1 0 2.541591 1.850638 0.402945 9 1 0 3.625662 0.523912 -0.158172 10 1 0 2.910628 1.674828 -1.367540 11 6 0 -1.184303 1.770638 -1.134440 12 1 0 -1.107511 2.861721 -1.245472 13 1 0 -0.251174 1.282717 -1.444864 14 1 0 -2.059551 1.391741 -1.666526 15 6 0 -1.589106 -1.046447 -1.248242 16 1 0 -2.508075 -0.860323 -1.752709 17 6 0 -0.366662 -1.498336 -1.574392 18 1 0 0.145402 -1.796922 -2.458581 19 1 0 -1.854888 -1.630498 0.866405 20 1 0 0.288450 -2.517627 0.276996 21 8 0 2.153332 -0.945100 1.106268 22 8 0 -1.384734 0.517152 2.144959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580901 0.000000 3 C 2.664540 1.503744 0.000000 4 O 3.251319 2.386779 1.376810 0.000000 5 C 1.511156 2.648008 3.025893 3.330335 0.000000 6 O 2.548232 3.500653 3.613357 3.368596 1.374053 7 C 4.589643 3.735319 2.404154 1.457505 4.380538 8 H 4.715208 4.144729 2.811317 2.078919 4.162915 9 H 5.122779 4.018806 2.585189 2.108023 5.079020 10 H 5.175913 4.376972 3.238733 2.007308 4.989083 11 C 3.013724 3.659640 3.808757 3.153530 2.477624 12 H 4.057506 4.661743 4.584456 3.735174 3.281637 13 H 2.948198 3.090358 3.057521 2.208538 2.755664 14 H 3.088754 3.937907 4.443822 3.925384 2.873958 15 C 1.522885 2.108178 3.326900 3.515208 2.648957 16 H 2.340038 3.170925 4.359453 4.404859 3.206747 17 C 2.109103 1.525699 2.622417 2.834501 3.309115 18 H 3.172444 2.340944 3.139411 3.143318 4.320498 19 H 1.117557 2.244575 3.428575 4.250560 2.121281 20 H 2.242197 1.117933 2.119188 3.277274 3.423399 21 O 3.538152 2.422318 1.206584 2.258481 3.748489 22 O 2.387064 3.403625 3.587184 4.090893 1.209650 6 7 8 9 10 6 O 0.000000 7 C 4.230116 0.000000 8 H 3.924343 1.095131 0.000000 9 H 5.142047 1.096059 1.802849 0.000000 10 H 4.595286 1.094026 1.817062 1.816164 0.000000 11 C 1.443608 4.064637 4.031406 5.063910 4.102679 12 H 1.984144 4.315158 4.129832 5.389852 4.191546 13 H 2.096694 3.193448 3.396537 4.154662 3.186961 14 H 2.086821 4.993583 5.065945 5.945578 4.987204 15 C 3.097695 4.954233 5.308688 5.554105 5.259959 16 H 3.417137 5.805921 6.123339 6.487016 5.994805 17 C 3.781964 4.269789 4.856276 4.694018 4.566440 18 H 4.651506 4.448737 5.218692 4.773925 4.570546 19 H 3.349379 5.548937 5.626911 5.977263 6.214968 20 H 4.472393 4.487370 4.916731 4.536222 5.211237 21 O 4.446046 2.666695 2.908875 2.434041 3.682016 22 O 2.165213 4.920335 4.497647 5.514393 5.668156 11 12 13 14 15 11 C 0.000000 12 H 1.099402 0.000000 13 H 1.097798 1.807297 0.000000 14 H 1.092125 1.801251 1.825171 0.000000 15 C 2.848295 3.937729 2.693274 2.518142 0.000000 16 H 3.009416 4.009049 3.127458 2.297910 1.064722 17 C 3.398277 4.434765 2.786462 3.350657 1.343483 18 H 4.030999 4.974372 3.266354 3.956860 2.244248 19 H 4.002598 5.019823 4.049776 3.948614 2.209862 20 H 4.748723 5.762291 4.206972 4.957171 2.831244 21 O 4.851372 5.536755 4.153684 5.558560 4.422650 22 O 3.516512 4.131450 3.841599 3.968337 3.741714 16 17 18 19 20 16 H 0.000000 17 C 2.241542 0.000000 18 H 2.901105 1.064497 0.000000 19 H 2.807059 2.861778 3.883863 0.000000 20 H 3.832351 2.212637 2.832536 2.393387 0.000000 21 O 5.468972 3.720534 4.179179 4.073467 2.576494 22 O 4.283824 4.351118 5.374833 2.543255 3.936841 21 22 21 O 0.000000 22 O 3.966733 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): 1.1862314 0.8145029 0.7618289 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 437.3840280120 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000022 0.000315 0.000061 Rot= 1.000000 -0.000027 0.000029 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) = -0.194309077702 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=2.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.84D-05 Max=7.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.31D-07 Max=8.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 0.000122490 0.000151381 -0.000148642 2 6 0.000001505 -0.000349115 0.000189496 3 6 0.000001822 -0.000214923 -0.000024545 4 8 -0.000274287 -0.000566423 -0.000470467 5 6 0.000042102 0.000063823 0.000044665 6 8 -0.000104129 0.000208442 0.000258232 7 6 -0.000759574 0.000275474 -0.000267259 8 1 -0.000097007 -0.000003766 -0.000024077 9 1 -0.000045876 0.000074644 -0.000030777 10 1 -0.000093218 0.000033052 -0.000012648 11 6 0.000620405 0.000430384 0.000337153 12 1 0.000100098 0.000011011 0.000059372 13 1 0.000028981 0.000006501 0.000047759 14 1 0.000073372 0.000089876 0.000004091 15 6 0.000464407 0.000213856 -0.000229210 16 1 0.000073613 0.000059064 -0.000030479 17 6 0.000139532 -0.000568138 0.000133288 18 1 0.000001443 -0.000090844 0.000040268 19 1 -0.000015860 0.000022316 -0.000035070 20 1 -0.000014478 -0.000009418 0.000044085 21 8 -0.000019366 0.000305065 0.000066282 22 8 -0.000245976 -0.000142263 0.000048483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759574 RMS 0.000225516 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.016101349 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17477 NET REACTION COORDINATE UP TO THIS POINT = 6.47235 # 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 -1.274848 -0.909880 0.234000 2 6 0 0.147350 -1.493562 -0.135082 3 6 0 1.379907 -0.705167 0.212038 4 8 0 1.583571 0.335748 -0.666079 5 6 0 -1.331775 0.424749 0.940478 6 8 0 -1.375550 1.635843 0.292819 7 6 0 2.758490 1.161430 -0.417939 8 1 0 2.525855 1.851796 0.399761 9 1 0 3.620609 0.534529 -0.162915 10 1 0 2.896048 1.680818 -1.370949 11 6 0 -1.175708 1.776207 -1.129966 12 1 0 -1.091366 2.867080 -1.237108 13 1 0 -0.244301 1.283230 -1.437661 14 1 0 -2.050581 1.404242 -1.667561 15 6 0 -1.583633 -1.043471 -1.251257 16 1 0 -2.499328 -0.850763 -1.759179 17 6 0 -0.363879 -1.505818 -1.572600 18 1 0 0.148129 -1.811598 -2.454351 19 1 0 -1.858583 -1.627691 0.861253 20 1 0 0.286098 -2.520004 0.284783 21 8 0 2.153381 -0.942024 1.107120 22 8 0 -1.387153 0.515455 2.145476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580997 0.000000 3 C 2.662727 1.503748 0.000000 4 O 3.245349 2.385596 1.376980 0.000000 5 C 1.511154 2.650388 3.026641 3.329894 0.000000 6 O 2.548392 3.506494 3.616545 3.371369 1.374091 7 C 4.580738 3.734575 2.404485 1.457312 4.372444 8 H 4.701029 4.139416 2.808291 2.079018 4.148511 9 H 5.119508 4.022121 2.588085 2.107655 5.075001 10 H 5.165651 4.377146 3.239978 2.007150 4.979448 11 C 3.014183 3.664925 3.806490 3.147021 2.477406 12 H 4.057493 4.665199 4.579101 3.726796 3.280954 13 H 2.943842 3.092034 3.051767 2.198676 2.752297 14 H 3.094003 3.946728 4.444181 3.918126 2.877144 15 C 1.522887 2.108253 3.322387 3.503693 2.650058 16 H 2.340002 3.171086 4.353775 4.390074 3.205973 17 C 2.109220 1.525766 2.620451 2.829436 3.313528 18 H 3.172568 2.340973 3.138646 3.141577 4.326225 19 H 1.117786 2.243755 3.429336 4.246912 2.120451 20 H 2.243130 1.117640 2.120222 3.277635 3.423305 21 O 3.537813 2.423101 1.206455 2.258676 3.747285 22 O 2.387034 3.404673 3.589530 4.094184 1.209675 6 7 8 9 10 6 O 0.000000 7 C 4.221437 0.000000 8 H 3.908840 1.095152 0.000000 9 H 5.136359 1.096035 1.802854 0.000000 10 H 4.584397 1.094035 1.817056 1.816126 0.000000 11 C 1.443592 4.045102 4.005914 5.047932 4.079997 12 H 1.984284 4.289717 4.098101 5.366320 4.162284 13 H 2.097290 3.173550 3.372410 4.138001 3.166121 14 H 2.086240 4.974703 5.041615 5.931505 4.963226 15 C 3.099386 4.940652 5.291156 5.546054 5.244390 16 H 3.414204 5.787270 6.100599 6.474622 5.972413 17 C 3.791213 4.265752 4.849159 4.693227 4.563162 18 H 4.664052 4.449703 5.217278 4.776307 4.574035 19 H 3.347699 5.543725 5.616324 5.978767 6.207695 20 H 4.475734 4.489933 4.913488 4.544179 5.215381 21 O 4.445428 2.667673 2.905946 2.438433 3.683976 22 O 2.165118 4.916781 4.488314 5.514229 5.662961 11 12 13 14 15 11 C 0.000000 12 H 1.099361 0.000000 13 H 1.097827 1.807297 0.000000 14 H 1.092139 1.801465 1.824869 0.000000 15 C 2.851614 3.941438 2.691114 2.526391 0.000000 16 H 3.008131 4.009648 3.121290 2.301048 1.064715 17 C 3.409792 4.445675 2.794869 3.364882 1.343438 18 H 4.047083 4.990797 3.281100 3.974291 2.244204 19 H 4.002224 5.019433 4.045290 3.952769 2.208984 20 H 4.753507 5.764914 4.208648 4.967034 2.834690 21 O 4.845221 5.525672 4.144459 5.556717 4.420125 22 O 3.516067 4.130315 3.838549 3.971061 3.742546 16 17 18 19 20 16 H 0.000000 17 C 2.241439 0.000000 18 H 2.900947 1.064490 0.000000 19 H 2.807282 2.858781 3.879941 0.000000 20 H 3.837023 2.213801 2.832619 2.393365 0.000000 21 O 5.465500 3.719591 4.178668 4.077553 2.579341 22 O 4.283669 4.353932 5.378724 2.542548 3.933950 21 22 21 O 0.000000 22 O 3.967091 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): 1.1844108 0.8161537 0.7627355 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 437.4443333021 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000015 0.000324 0.000035 Rot= 1.000000 -0.000021 0.000031 0.000012 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) = -0.194402442083 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=2.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.81D-05 Max=7.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.78D-07 Max=8.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.30D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.06D-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 0.000048227 0.000115531 -0.000140693 2 6 -0.000029217 -0.000267445 0.000197575 3 6 -0.000017898 -0.000158579 0.000010706 4 8 -0.000257219 -0.000478800 -0.000386879 5 6 0.000018874 0.000037283 0.000029752 6 8 0.000021935 0.000169137 0.000229313 7 6 -0.000667897 0.000234625 -0.000272160 8 1 -0.000082844 -0.000001565 -0.000026646 9 1 -0.000044094 0.000066495 -0.000030098 10 1 -0.000082864 0.000023940 -0.000015503 11 6 0.000554993 0.000350927 0.000290267 12 1 0.000082165 0.000009251 0.000050101 13 1 0.000028581 0.000007525 0.000039048 14 1 0.000065389 0.000071046 0.000005844 15 6 0.000392803 0.000162571 -0.000215953 16 1 0.000064410 0.000044735 -0.000029749 17 6 0.000139694 -0.000440174 0.000133957 18 1 0.000007506 -0.000069613 0.000036559 19 1 -0.000018154 0.000019522 -0.000033750 20 1 -0.000015054 -0.000004202 0.000039626 21 8 -0.000005244 0.000275582 0.000055962 22 8 -0.000204092 -0.000167793 0.000032722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667897 RMS 0.000193125 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 = 0.000000004 at pt 49 Maximum DWI gradient std dev = 0.016660175 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17488 NET REACTION COORDINATE UP TO THIS POINT = 6.64723 # 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 -1.274434 -0.908062 0.231821 2 6 0 0.146882 -1.497553 -0.131804 3 6 0 1.379285 -0.707503 0.212281 4 8 0 1.580076 0.330140 -0.670638 5 6 0 -1.331530 0.425188 0.940825 6 8 0 -1.374639 1.637730 0.295798 7 6 0 2.748068 1.165229 -0.422540 8 1 0 2.510315 1.853498 0.395481 9 1 0 3.615245 0.545143 -0.168121 10 1 0 2.881132 1.686045 -1.375422 11 6 0 -1.166838 1.781497 -1.125498 12 1 0 -1.075779 2.872149 -1.228913 13 1 0 -0.237028 1.284020 -1.430888 14 1 0 -2.041300 1.415833 -1.668076 15 6 0 -1.578234 -1.040740 -1.254543 16 1 0 -2.490510 -0.842037 -1.766272 17 6 0 -0.360822 -1.512679 -1.570619 18 1 0 0.151731 -1.824942 -2.449773 19 1 0 -1.863113 -1.625059 0.855730 20 1 0 0.283443 -2.521992 0.292848 21 8 0 2.153463 -0.938747 1.108037 22 8 0 -1.389606 0.513276 2.145917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581095 0.000000 3 C 2.661359 1.503792 0.000000 4 O 3.239723 2.384292 1.377159 0.000000 5 C 1.511126 2.652012 3.026926 3.329158 0.000000 6 O 2.548566 3.511106 3.618175 3.372555 1.374110 7 C 4.572445 3.733779 2.404931 1.457097 4.364579 8 H 4.687997 4.134414 2.805622 2.079080 4.134881 9 H 5.116710 4.025353 2.591012 2.107288 5.070969 10 H 5.155710 4.376986 3.241206 2.006974 4.970038 11 C 3.014567 3.669530 3.803618 3.139883 2.477173 12 H 4.057487 4.668280 4.573651 3.718473 3.280364 13 H 2.940414 3.093889 3.046085 2.188545 2.749645 14 H 3.098092 3.954249 4.443500 3.909984 2.879499 15 C 1.522884 2.108375 3.318062 3.492159 2.651311 16 H 2.339995 3.171281 4.348343 4.375395 3.205849 17 C 2.109274 1.525838 2.618208 2.823656 3.317371 18 H 3.172627 2.340980 3.137211 3.138451 4.331201 19 H 1.117985 2.243114 3.430609 4.243601 2.119749 20 H 2.243987 1.117343 2.121257 3.277838 3.422555 21 O 3.538245 2.424013 1.206318 2.258878 3.746125 22 O 2.386886 3.404738 3.591101 4.097014 1.209702 6 7 8 9 10 6 O 0.000000 7 C 4.211411 0.000000 8 H 3.892218 1.095171 0.000000 9 H 5.129124 1.096007 1.802862 0.000000 10 H 4.572406 1.094047 1.817043 1.816083 0.000000 11 C 1.443583 4.024975 3.979951 5.031248 4.056800 12 H 1.984401 4.264460 4.066494 5.342840 4.133455 13 H 2.097788 3.153042 3.347808 4.120743 3.144458 14 H 2.085779 4.955018 5.016673 5.916457 4.938521 15 C 3.101485 4.927009 5.274033 5.537830 5.228375 16 H 3.412703 5.768659 6.078432 6.462089 5.949663 17 C 3.799528 4.260807 4.841500 4.691561 4.558531 18 H 4.675261 4.448794 5.214337 4.776941 4.575029 19 H 3.346330 5.539195 5.607054 5.980840 6.200751 20 H 4.478006 4.492411 4.910642 4.552001 5.219070 21 O 4.443588 2.668883 2.903740 2.442808 3.686001 22 O 2.165078 4.913488 4.479911 5.514011 5.658129 11 12 13 14 15 11 C 0.000000 12 H 1.099322 0.000000 13 H 1.097859 1.807333 0.000000 14 H 1.092147 1.801652 1.824563 0.000000 15 C 2.854981 3.945100 2.689691 2.533809 0.000000 16 H 3.007595 4.010660 3.116213 2.304215 1.064705 17 C 3.420437 4.455855 2.802922 3.377822 1.343399 18 H 4.061863 5.005991 3.294678 3.990370 2.244176 19 H 4.001836 5.019015 4.041722 3.955803 2.208131 20 H 4.757630 5.767148 4.210449 4.975552 2.838022 21 O 4.838678 5.514732 4.135369 5.553997 4.417890 22 O 3.515702 4.129436 3.836146 3.973141 3.743484 16 17 18 19 20 16 H 0.000000 17 C 2.241341 0.000000 18 H 2.900812 1.064486 0.000000 19 H 2.807428 2.855990 3.876326 0.000000 20 H 3.841490 2.215017 2.832878 2.393539 0.000000 21 O 5.462370 3.718363 4.177354 4.082593 2.582281 22 O 4.284167 4.356090 5.381760 2.541902 3.930115 21 22 21 O 0.000000 22 O 3.967229 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): 1.1827180 0.8179041 0.7638227 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 437.5202214815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000010 0.000320 0.000003 Rot= 1.000000 -0.000016 0.000028 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) = -0.194482174368 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.97D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=2.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.78D-05 Max=7.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.75D-07 Max=8.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=7.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-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 0.000011645 0.000086159 -0.000127775 2 6 -0.000041326 -0.000209607 0.000182319 3 6 -0.000029960 -0.000114548 0.000030477 4 8 -0.000243891 -0.000390716 -0.000307255 5 6 0.000010180 0.000018293 0.000022249 6 8 0.000117002 0.000134121 0.000205284 7 6 -0.000574091 0.000192289 -0.000267502 8 1 -0.000069174 0.000001119 -0.000027674 9 1 -0.000041128 0.000056890 -0.000028042 10 1 -0.000071109 0.000015463 -0.000017729 11 6 0.000481685 0.000281889 0.000245691 12 1 0.000067540 0.000007039 0.000041623 13 1 0.000025456 0.000006872 0.000030267 14 1 0.000055528 0.000056577 0.000007623 15 6 0.000333476 0.000126197 -0.000194244 16 1 0.000056514 0.000034540 -0.000026518 17 6 0.000127318 -0.000343124 0.000121642 18 1 0.000009319 -0.000053698 0.000032196 19 1 -0.000017133 0.000016909 -0.000031296 20 1 -0.000013914 -0.000001337 0.000033691 21 8 -0.000010683 0.000252352 0.000053655 22 8 -0.000183254 -0.000173678 0.000021318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574091 RMS 0.000164989 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 = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.017480813 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17492 NET REACTION COORDINATE UP TO THIS POINT = 6.82215 # 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 -1.274446 -0.906447 0.229537 2 6 0 0.146205 -1.501268 -0.128356 3 6 0 1.378382 -0.709488 0.212861 4 8 0 1.576211 0.324799 -0.674927 5 6 0 -1.331346 0.425386 0.941131 6 8 0 -1.372342 1.639491 0.298906 7 6 0 2.737621 1.168898 -0.427771 8 1 0 2.495178 1.855831 0.390020 9 1 0 3.609578 0.555511 -0.173567 10 1 0 2.866268 1.690241 -1.380989 11 6 0 -1.157884 1.786485 -1.121061 12 1 0 -1.060616 2.876895 -1.220924 13 1 0 -0.229760 1.284803 -1.424808 14 1 0 -2.032174 1.426775 -1.667889 15 6 0 -1.572899 -1.038181 -1.257989 16 1 0 -2.481681 -0.833894 -1.773697 17 6 0 -0.357609 -1.519046 -1.568588 18 1 0 0.155847 -1.837241 -2.445081 19 1 0 -1.868094 -1.622637 0.849969 20 1 0 0.280697 -2.523735 0.300893 21 8 0 2.153402 -0.935190 1.109112 22 8 0 -1.392284 0.510696 2.146310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581186 0.000000 3 C 2.660182 1.503863 0.000000 4 O 3.234234 2.382893 1.377336 0.000000 5 C 1.511086 2.653103 3.026705 3.328010 0.000000 6 O 2.548763 3.514669 3.618230 3.372051 1.374112 7 C 4.564624 3.732944 2.405468 1.456867 4.356971 8 H 4.676110 4.129951 2.803476 2.079103 4.122158 9 H 5.114050 4.028317 2.593798 2.106934 5.066776 10 H 5.146075 4.376478 3.242354 2.006789 4.961054 11 C 3.014893 3.673613 3.800247 3.132226 2.476957 12 H 4.057490 4.671020 4.567996 3.710008 3.279888 13 H 2.937652 3.095856 3.040604 2.178408 2.747681 14 H 3.101338 3.960925 4.442154 3.901380 2.881132 15 C 1.522879 2.108516 3.313834 3.480599 2.652641 16 H 2.340005 3.171486 4.343038 4.360775 3.206142 17 C 2.109294 1.525914 2.615838 2.817456 3.320793 18 H 3.172648 2.340980 3.135454 3.134533 4.335626 19 H 1.118160 2.242599 3.432106 4.240407 2.119153 20 H 2.244813 1.117042 2.122299 3.277916 3.421389 21 O 3.539014 2.424996 1.206177 2.259096 3.744710 22 O 2.386671 3.404270 3.592167 4.099500 1.209731 6 7 8 9 10 6 O 0.000000 7 C 4.200157 0.000000 8 H 3.874638 1.095188 0.000000 9 H 5.120329 1.095979 1.802872 0.000000 10 H 4.559653 1.094062 1.817030 1.816036 0.000000 11 C 1.443575 4.004626 3.953864 5.014153 4.033686 12 H 1.984496 4.239452 4.035020 5.319444 4.105385 13 H 2.098210 3.132550 3.323396 4.103411 3.122770 14 H 2.085404 4.935113 4.991592 5.900971 4.913905 15 C 3.103880 4.913353 5.257422 5.529366 5.212065 16 H 3.412323 5.750114 6.056849 6.449364 5.926722 17 C 3.807042 4.255227 4.833667 4.689184 4.552812 18 H 4.685348 4.446568 5.210475 4.776327 4.574036 19 H 3.345283 5.535151 5.599057 5.983047 6.194071 20 H 4.479397 4.494771 4.908408 4.559421 5.222212 21 O 4.440302 2.670301 2.902362 2.447020 3.688044 22 O 2.165058 4.910728 4.472841 5.513843 5.654063 11 12 13 14 15 11 C 0.000000 12 H 1.099284 0.000000 13 H 1.097889 1.807387 0.000000 14 H 1.092151 1.801818 1.824264 0.000000 15 C 2.858273 3.948623 2.688513 2.540661 0.000000 16 H 3.007451 4.011849 3.111551 2.307352 1.064694 17 C 3.430343 4.465354 2.810442 3.389968 1.343366 18 H 4.075574 5.020101 3.307084 4.005653 2.244158 19 H 4.001434 5.018605 4.038806 3.957959 2.207309 20 H 4.761247 5.769043 4.212312 4.983172 2.841268 21 O 4.831749 5.503723 4.126570 5.550644 4.415777 22 O 3.515437 4.128821 3.834525 3.974515 3.744449 16 17 18 19 20 16 H 0.000000 17 C 2.241246 0.000000 18 H 2.900692 1.064483 0.000000 19 H 2.807530 2.853368 3.872950 0.000000 20 H 3.845806 2.216257 2.833237 2.393902 0.000000 21 O 5.459381 3.717007 4.175668 4.088052 2.585288 22 O 4.284993 4.357852 5.384272 2.541261 3.925838 21 22 21 O 0.000000 22 O 3.967147 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): 1.1811202 0.8197496 0.7650725 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 437.6097611317 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000007 0.000310 -0.000029 Rot= 1.000000 -0.000010 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) = -0.194549625612 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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=2.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.75D-05 Max=7.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.73D-07 Max=8.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=7.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.08D-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 -0.000005180 0.000062012 -0.000111891 2 6 -0.000043304 -0.000164673 0.000156235 3 6 -0.000035561 -0.000079052 0.000039486 4 8 -0.000222822 -0.000310973 -0.000239895 5 6 0.000007199 0.000005107 0.000018815 6 8 0.000184076 0.000103104 0.000184856 7 6 -0.000480133 0.000152247 -0.000252661 8 1 -0.000056794 0.000003392 -0.000027675 9 1 -0.000037224 0.000047199 -0.000024607 10 1 -0.000058528 0.000008175 -0.000018806 11 6 0.000404846 0.000222855 0.000203893 12 1 0.000055297 0.000004334 0.000034034 13 1 0.000020559 0.000005459 0.000021917 14 1 0.000045098 0.000045464 0.000009285 15 6 0.000280088 0.000097075 -0.000167932 16 1 0.000049117 0.000026535 -0.000022100 17 6 0.000108030 -0.000265997 0.000103809 18 1 0.000008836 -0.000041163 0.000027634 19 1 -0.000014513 0.000014419 -0.000028053 20 1 -0.000011955 0.000000295 0.000027393 21 8 -0.000024365 0.000232473 0.000054116 22 8 -0.000172766 -0.000168287 0.000012147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480133 RMS 0.000139772 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 = 0.000000006 at pt 41 Maximum DWI gradient std dev = 0.018727089 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17493 NET REACTION COORDINATE UP TO THIS POINT = 6.99707 # 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 -1.274720 -0.905044 0.227196 2 6 0 0.145415 -1.504753 -0.124899 3 6 0 1.377229 -0.711110 0.213679 4 8 0 1.572089 0.319745 -0.679005 5 6 0 -1.331175 0.425343 0.941433 6 8 0 -1.368606 1.641118 0.302188 7 6 0 2.727317 1.172375 -0.433571 8 1 0 2.480491 1.858876 0.383294 9 1 0 3.603665 0.565514 -0.178926 10 1 0 2.851900 1.693204 -1.387629 11 6 0 -1.149016 1.791162 -1.116667 12 1 0 -1.045765 2.881291 -1.213152 13 1 0 -0.222853 1.285345 -1.419639 14 1 0 -2.023604 1.437304 -1.666832 15 6 0 -1.567665 -1.035782 -1.261505 16 1 0 -2.472943 -0.826252 -1.781229 17 6 0 -0.354341 -1.524984 -1.566596 18 1 0 0.160217 -1.848642 -2.440434 19 1 0 -1.873259 -1.620466 0.844083 20 1 0 0.278012 -2.525296 0.308713 21 8 0 2.153056 -0.931260 1.110419 22 8 0 -1.395356 0.507755 2.146679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581268 0.000000 3 C 2.659065 1.503951 0.000000 4 O 3.228875 2.381434 1.377504 0.000000 5 C 1.511043 2.653800 3.025988 3.326547 0.000000 6 O 2.548996 3.517267 3.616686 3.369934 1.374098 7 C 4.557256 3.732092 2.406073 1.456628 4.349718 8 H 4.665322 4.126117 2.801926 2.079086 4.110393 9 H 5.111371 4.030932 2.596329 2.106605 5.062361 10 H 5.136880 4.375668 3.243388 2.006601 4.952789 11 C 3.015177 3.677256 3.796459 3.124265 2.476776 12 H 4.057506 4.673392 4.562027 3.701349 3.279539 13 H 2.935352 3.097841 3.035427 2.168580 2.746387 14 H 3.103991 3.967103 4.440458 3.892782 2.882112 15 C 1.522872 2.108662 3.309680 3.469123 2.654007 16 H 2.340025 3.171687 4.337827 4.346320 3.206714 17 C 2.109292 1.525993 2.613446 2.811045 3.323882 18 H 3.172644 2.340979 3.133594 3.130162 4.339618 19 H 1.118314 2.242178 3.433658 4.237292 2.118648 20 H 2.245627 1.116740 2.123342 3.277878 3.419955 21 O 3.539833 2.426010 1.206034 2.259331 3.742832 22 O 2.386414 3.403562 3.592958 4.101898 1.209764 6 7 8 9 10 6 O 0.000000 7 C 4.187797 0.000000 8 H 3.856105 1.095205 0.000000 9 H 5.109978 1.095953 1.802886 0.000000 10 H 4.546522 1.094079 1.817020 1.815985 0.000000 11 C 1.443566 3.984404 3.927823 4.996954 4.011277 12 H 1.984568 4.214769 4.003555 5.296192 4.078453 13 H 2.098573 3.112650 3.299632 4.086535 3.101851 14 H 2.085090 4.915523 4.966650 5.885579 4.890192 15 C 3.106534 4.899827 5.241372 5.520759 5.195750 16 H 3.412931 5.731788 6.035858 6.436580 5.903942 17 C 3.813828 4.249247 4.825852 4.686323 4.546288 18 H 4.694433 4.443427 5.206035 4.774924 4.571457 19 H 3.344586 5.531515 5.592252 5.985127 6.187735 20 H 4.480000 4.496983 4.906877 4.566275 5.224769 21 O 4.435365 2.671883 2.901859 2.450920 3.690045 22 O 2.165035 4.908751 4.467353 5.513799 5.651177 11 12 13 14 15 11 C 0.000000 12 H 1.099250 0.000000 13 H 1.097917 1.807447 0.000000 14 H 1.092154 1.801969 1.823979 0.000000 15 C 2.861443 3.951984 2.687220 2.547218 0.000000 16 H 3.007537 4.013156 3.106846 2.310558 1.064680 17 C 3.439588 4.474175 2.817238 3.401710 1.343337 18 H 4.088352 5.033178 3.318228 4.020569 2.244147 19 H 4.001034 5.018245 4.036336 3.959451 2.206523 20 H 4.764444 5.770584 4.214149 4.990232 2.844427 21 O 4.824435 5.492447 4.118188 5.546864 4.413696 22 O 3.515287 4.128481 3.833801 3.975125 3.745386 16 17 18 19 20 16 H 0.000000 17 C 2.241154 0.000000 18 H 2.900581 1.064480 0.000000 19 H 2.807608 2.850895 3.869773 0.000000 20 H 3.849983 2.217494 2.833646 2.394432 0.000000 21 O 5.456420 3.715637 4.173913 4.093550 2.588334 22 O 4.285934 4.359375 5.386467 2.540566 3.921438 21 22 21 O 0.000000 22 O 3.966840 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): 1.1795973 0.8216683 0.7664569 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 437.7100640593 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000003 0.000295 -0.000060 Rot= 1.000000 -0.000004 0.000018 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) = -0.194605824585 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.70D-07 Max=8.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=8.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.08D-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 -0.000012018 0.000042339 -0.000094294 2 6 -0.000039859 -0.000126864 0.000126059 3 6 -0.000035901 -0.000049938 0.000040915 4 8 -0.000190025 -0.000243340 -0.000187463 5 6 0.000005445 -0.000003338 0.000018109 6 8 0.000224785 0.000075140 0.000166810 7 6 -0.000387860 0.000115948 -0.000228787 8 1 -0.000045925 0.000004636 -0.000027191 9 1 -0.000032775 0.000038233 -0.000020050 10 1 -0.000045622 0.000002211 -0.000018580 11 6 0.000328468 0.000172068 0.000165431 12 1 0.000044673 0.000001342 0.000027232 13 1 0.000014766 0.000003983 0.000014585 14 1 0.000035190 0.000036637 0.000010693 15 6 0.000229496 0.000072149 -0.000139381 16 1 0.000041776 0.000019824 -0.000017275 17 6 0.000085639 -0.000201943 0.000084214 18 1 0.000007241 -0.000030854 0.000023053 19 1 -0.000011271 0.000012009 -0.000024276 20 1 -0.000009681 0.000001285 0.000021273 21 8 -0.000040393 0.000214481 0.000054707 22 8 -0.000166150 -0.000156009 0.000004216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387860 RMS 0.000116800 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 = 0.000000007 at pt 15 Maximum DWI gradient std dev = 0.020596282 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17492 NET REACTION COORDINATE UP TO THIS POINT = 7.17199 # 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 -1.275160 -0.903871 0.224851 2 6 0 0.144582 -1.507996 -0.121569 3 6 0 1.375861 -0.712330 0.214635 4 8 0 1.567926 0.314933 -0.683023 5 6 0 -1.331019 0.425047 0.941777 6 8 0 -1.363401 1.642593 0.305694 7 6 0 2.717356 1.175606 -0.439872 8 1 0 2.466204 1.862724 0.375177 9 1 0 3.597606 0.575087 -0.183746 10 1 0 2.838578 1.694719 -1.395319 11 6 0 -1.140379 1.795501 -1.112310 12 1 0 -1.031180 2.885296 -1.205608 13 1 0 -0.216582 1.285472 -1.415525 14 1 0 -2.015902 1.447556 -1.664760 15 6 0 -1.562616 -1.033559 -1.265003 16 1 0 -2.464456 -0.819135 -1.788660 17 6 0 -0.351119 -1.530485 -1.564717 18 1 0 0.164636 -1.859146 -2.435974 19 1 0 -1.878392 -1.618608 0.838196 20 1 0 0.275514 -2.526684 0.316124 21 8 0 2.152285 -0.926825 1.112041 22 8 0 -1.398986 0.504465 2.147053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581341 0.000000 3 C 2.657951 1.504050 0.000000 4 O 3.223795 2.379959 1.377660 0.000000 5 C 1.511002 2.654196 3.024824 3.325053 0.000000 6 O 2.549275 3.518917 3.613518 3.366440 1.374070 7 C 4.550414 3.731246 2.406718 1.456389 4.342998 8 H 4.655583 4.122916 2.800986 2.079026 4.099616 9 H 5.108632 4.033172 2.598519 2.106314 5.057732 10 H 5.128397 4.374635 3.244284 2.006423 4.945667 11 C 3.015423 3.680459 3.792290 3.116293 2.476643 12 H 4.057527 4.675315 4.555640 3.692589 3.279327 13 H 2.933367 3.099713 3.030596 2.159392 2.745755 14 H 3.106210 3.972960 4.438613 3.884645 2.882468 15 C 1.522864 2.108804 3.305626 3.457951 2.655380 16 H 2.340050 3.171876 4.332740 4.332280 3.207484 17 C 2.109277 1.526073 2.611117 2.804583 3.326683 18 H 3.172626 2.340978 3.131770 3.125489 4.343239 19 H 1.118450 2.241832 3.435162 4.234359 2.118225 20 H 2.246428 1.116443 2.124369 3.277714 3.418348 21 O 3.540482 2.427020 1.205893 2.259577 3.740314 22 O 2.386127 3.402829 3.593689 4.104609 1.209800 6 7 8 9 10 6 O 0.000000 7 C 4.174509 0.000000 8 H 3.836556 1.095223 0.000000 9 H 5.098109 1.095930 1.802907 0.000000 10 H 4.533518 1.094099 1.817015 1.815932 0.000000 11 C 1.443556 3.964664 3.901869 4.979974 3.990282 12 H 1.984619 4.190575 3.971931 5.273228 4.053208 13 H 2.098886 3.093859 3.276763 4.070621 3.082514 14 H 2.084822 4.896737 4.941961 5.870781 4.868230 15 C 3.109431 4.886656 5.225901 5.512237 5.179864 16 H 3.414490 5.713965 6.015478 6.424033 5.881866 17 C 3.819892 4.243081 4.818129 4.683262 4.539252 18 H 4.702533 4.439653 5.201164 4.773186 4.567591 19 H 3.344280 5.528290 5.586554 5.986921 6.181953 20 H 4.479846 4.499008 4.906069 4.572434 5.226718 21 O 4.428561 2.673565 2.902257 2.454334 3.691929 22 O 2.164995 4.907838 4.463642 5.513941 5.649960 11 12 13 14 15 11 C 0.000000 12 H 1.099219 0.000000 13 H 1.097939 1.807505 0.000000 14 H 1.092157 1.802108 1.823716 0.000000 15 C 2.864468 3.955171 2.685585 2.553665 0.000000 16 H 3.007815 4.014603 3.101861 2.313967 1.064664 17 C 3.448157 4.482250 2.823114 3.413245 1.343313 18 H 4.100194 5.045147 3.327952 4.035318 2.244141 19 H 4.000660 5.017974 4.034174 3.960437 2.205775 20 H 4.767227 5.771711 4.215839 4.996906 2.847474 21 O 4.816682 5.480713 4.110277 5.542751 4.411600 22 O 3.515266 4.128434 3.834059 3.974911 3.746253 16 17 18 19 20 16 H 0.000000 17 C 2.241063 0.000000 18 H 2.900477 1.064477 0.000000 19 H 2.807669 2.848565 3.866784 0.000000 20 H 3.853995 2.218703 2.834069 2.395093 0.000000 21 O 5.453436 3.714359 4.172335 4.098770 2.591390 22 O 4.286838 4.360766 5.388479 2.539760 3.917156 21 22 21 O 0.000000 22 O 3.966278 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): 1.1781451 0.8236202 0.7679405 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 437.8175922102 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= -0.000001 0.000276 -0.000087 Rot= 1.000000 0.000002 0.000012 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) = -0.194651681654 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.98D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=2.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=7.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.67D-07 Max=8.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=8.14D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.08D-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 -0.000013656 0.000026541 -0.000075651 2 6 -0.000033341 -0.000093671 0.000095154 3 6 -0.000032030 -0.000026061 0.000037294 4 8 -0.000146536 -0.000188478 -0.000149005 5 6 0.000003054 -0.000007829 0.000019678 6 8 0.000240128 0.000048988 0.000149790 7 6 -0.000298871 0.000083801 -0.000198383 8 1 -0.000036406 0.000004428 -0.000026842 9 1 -0.000028303 0.000030506 -0.000014857 10 1 -0.000032839 -0.000002572 -0.000017040 11 6 0.000256491 0.000127904 0.000130966 12 1 0.000035210 -0.000001684 0.000021140 13 1 0.000008777 0.000002945 0.000008833 14 1 0.000026759 0.000029289 0.000011754 15 6 0.000180503 0.000050767 -0.000110014 16 1 0.000034275 0.000014094 -0.000012487 17 6 0.000062691 -0.000146990 0.000064436 18 1 0.000005221 -0.000022112 0.000018465 19 1 -0.000007940 0.000009616 -0.000020118 20 1 -0.000007334 0.000001853 0.000015563 21 8 -0.000056299 0.000197796 0.000054337 22 8 -0.000159556 -0.000139131 -0.000003014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298871 RMS 0.000095745 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= -0.0000003534 Current lowest Hessian eigenvalue = 0.0000002824 Pt179 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 = 0.023493225 at pt 72 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17489 NET REACTION COORDINATE UP TO THIS POINT = 7.34688 # 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 -1.275697 -0.902969 0.222580 2 6 0 0.143770 -1.510928 -0.118520 3 6 0 1.374321 -0.713075 0.215624 4 8 0 1.564050 0.310269 -0.687207 5 6 0 -1.330921 0.424464 0.942223 6 8 0 -1.356759 1.643861 0.309477 7 6 0 2.708029 1.178505 -0.446623 8 1 0 2.452258 1.867489 0.365435 9 1 0 3.591557 0.584171 -0.187442 10 1 0 2.827057 1.694472 -1.404072 11 6 0 -1.132077 1.799437 -1.107962 12 1 0 -1.016903 2.888839 -1.198291 13 1 0 -0.211098 1.285076 -1.412492 14 1 0 -2.009236 1.457519 -1.661584 15 6 0 -1.557896 -1.031546 -1.268365 16 1 0 -2.456475 -0.812648 -1.795727 17 6 0 -0.348066 -1.535450 -1.563036 18 1 0 0.168888 -1.868573 -2.431879 19 1 0 -1.883265 -1.617174 0.832474 20 1 0 0.273350 -2.527876 0.322876 21 8 0 2.150911 -0.921696 1.114091 22 8 0 -1.403353 0.500825 2.147475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581408 0.000000 3 C 2.656823 1.504154 0.000000 4 O 3.219290 2.378521 1.377801 0.000000 5 C 1.510965 2.654361 3.023289 3.323994 0.000000 6 O 2.549601 3.519583 3.608705 3.361989 1.374032 7 C 4.544276 3.730432 2.407368 1.456160 4.337117 8 H 4.646880 4.120319 2.800661 2.078918 4.089920 9 H 5.105866 4.035025 2.600277 2.106079 5.052963 10 H 5.121064 4.373473 3.245018 2.006265 4.940324 11 C 3.015621 3.683110 3.787695 3.108658 2.476560 12 H 4.057543 4.676646 4.548724 3.683958 3.279260 13 H 2.931616 3.101279 3.026041 2.151147 2.745785 14 H 3.108063 3.978462 4.436649 3.877366 2.882208 15 C 1.522855 2.108938 3.301750 3.447428 2.656724 16 H 2.340077 3.172049 4.327869 4.319072 3.208378 17 C 2.109254 1.526148 2.608937 2.798204 3.329201 18 H 3.172597 2.340976 3.130099 3.120531 4.346494 19 H 1.118569 2.241550 3.436534 4.231837 2.117879 20 H 2.247205 1.116156 2.125357 3.277383 3.416663 21 O 3.540733 2.427991 1.205760 2.259827 3.736956 22 O 2.385824 3.402275 3.594590 4.108189 1.209839 6 7 8 9 10 6 O 0.000000 7 C 4.160617 0.000000 8 H 3.815986 1.095242 0.000000 9 H 5.084850 1.095915 1.802937 0.000000 10 H 4.521407 1.094120 1.817021 1.815879 0.000000 11 C 1.443544 3.945800 3.875950 4.963562 3.971579 12 H 1.984650 4.167176 3.939984 5.250830 4.030494 13 H 2.099153 3.076615 3.254796 4.056131 3.065626 14 H 2.084594 4.879197 4.917501 5.857022 4.848937 15 C 3.112530 4.874187 5.211050 5.504162 5.165018 16 H 3.416972 5.697093 5.995783 6.412205 5.861293 17 C 3.825151 4.236938 4.810489 4.680350 4.532006 18 H 4.709546 4.435444 5.195855 4.771594 4.562625 19 H 3.344410 5.525566 5.581913 5.988306 6.177076 20 H 4.478931 4.500783 4.905984 4.577746 5.228001 21 O 4.419642 2.675267 2.903592 2.457048 3.693597 22 O 2.164934 4.908366 4.461970 5.514337 5.651075 11 12 13 14 15 11 C 0.000000 12 H 1.099191 0.000000 13 H 1.097956 1.807556 0.000000 14 H 1.092160 1.802233 1.823481 0.000000 15 C 2.867318 3.958156 2.683537 2.560033 0.000000 16 H 3.008328 4.016255 3.096616 2.317687 1.064646 17 C 3.455898 4.489400 2.827859 3.424479 1.343294 18 H 4.110908 5.055770 3.336022 4.049749 2.244140 19 H 4.000350 5.017841 4.032253 3.961051 2.205074 20 H 4.769503 5.772304 4.217202 5.003164 2.850354 21 O 4.808336 5.468302 4.102749 5.538218 4.409469 22 O 3.515374 4.128692 3.835347 3.973826 3.747001 16 17 18 19 20 16 H 0.000000 17 C 2.240976 0.000000 18 H 2.900379 1.064473 0.000000 19 H 2.807717 2.846397 3.864005 0.000000 20 H 3.857776 2.219849 2.834478 2.395842 0.000000 21 O 5.450408 3.713299 4.171199 4.103361 2.594431 22 O 4.287555 4.362102 5.390406 2.538792 3.913251 21 22 21 O 0.000000 22 O 3.965381 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): 1.1767810 0.8255418 0.7694807 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 437.9281463496 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000000 0.000252 -0.000110 Rot= 1.000000 0.000008 0.000005 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) = -0.194688129402 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=2.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=7.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.64D-07 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=8.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.08D-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 -0.000012458 0.000014058 -0.000056437 2 6 -0.000024825 -0.000064321 0.000065472 3 6 -0.000024838 -0.000006765 0.000030997 4 8 -0.000096328 -0.000145575 -0.000121587 5 6 -0.000000480 -0.000009119 0.000023337 6 8 0.000231461 0.000023720 0.000132599 7 6 -0.000214686 0.000056004 -0.000164802 8 1 -0.000027780 0.000002293 -0.000027531 9 1 -0.000024633 0.000024558 -0.000009755 10 1 -0.000020634 -0.000006557 -0.000013936 11 6 0.000192761 0.000089458 0.000101323 12 1 0.000026757 -0.000004428 0.000015793 13 1 0.000003247 0.000002594 0.000005060 14 1 0.000020493 0.000022914 0.000012357 15 6 0.000132877 0.000033274 -0.000080901 16 1 0.000026493 0.000009326 -0.000008078 17 6 0.000041335 -0.000099124 0.000045094 18 1 0.000003255 -0.000014638 0.000013792 19 1 -0.000004883 0.000007141 -0.000015675 20 1 -0.000005014 0.000001988 0.000010405 21 8 -0.000071372 0.000182450 0.000052453 22 8 -0.000150748 -0.000119249 -0.000009979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231461 RMS 0.000076676 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 = 0.000000006 at pt 21 Maximum DWI gradient std dev = 0.028397776 at pt 96 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17481 NET REACTION COORDINATE UP TO THIS POINT = 7.52169 # 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 -1.276269 -0.902423 0.220511 2 6 0 0.143064 -1.513420 -0.115972 3 6 0 1.372664 -0.713224 0.216520 4 8 0 1.560939 0.305640 -0.691857 5 6 0 -1.330970 0.423526 0.942864 6 8 0 -1.348872 1.644803 0.313574 7 6 0 2.699804 1.180916 -0.453805 8 1 0 2.438717 1.873310 0.353679 9 1 0 3.585776 0.592609 -0.189274 10 1 0 2.818435 1.691955 -1.413969 11 6 0 -1.124162 1.802845 -1.103574 12 1 0 -1.003081 2.891802 -1.191187 13 1 0 -0.206368 1.284127 -1.410364 14 1 0 -2.003565 1.466967 -1.657342 15 6 0 -1.553750 -1.029791 -1.271414 16 1 0 -2.449423 -0.806985 -1.802030 17 6 0 -0.345361 -1.539629 -1.561684 18 1 0 0.172699 -1.876468 -2.428429 19 1 0 -1.887557 -1.616357 0.827177 20 1 0 0.271737 -2.528827 0.328556 21 8 0 2.148684 -0.915606 1.116744 22 8 0 -1.408648 0.496838 2.148018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581469 0.000000 3 C 2.655684 1.504254 0.000000 4 O 3.215832 2.377181 1.377926 0.000000 5 C 1.510935 2.654368 3.021492 3.324056 0.000000 6 O 2.549959 3.519198 3.602287 3.357268 1.373989 7 C 4.539180 3.729677 2.407987 1.455950 4.332605 8 H 4.639348 4.118317 2.800971 2.078757 4.081612 9 H 5.103188 4.036458 2.601487 2.105922 5.048239 10 H 5.115557 4.372280 3.245556 2.006144 4.937726 11 C 3.015761 3.684947 3.782511 3.101758 2.476530 12 H 4.057545 4.677149 4.541147 3.675835 3.279341 13 H 2.930092 3.102228 3.021507 2.144076 2.746461 14 H 3.109550 3.983283 4.434356 3.871244 2.881358 15 C 1.522846 2.109057 3.298190 3.438102 2.657967 16 H 2.340101 3.172197 4.323388 4.307368 3.209289 17 C 2.109227 1.526214 2.607022 2.792059 3.331390 18 H 3.172563 2.340970 3.128707 3.115202 4.349322 19 H 1.118668 2.241328 3.437672 4.230089 2.117615 20 H 2.247929 1.115891 2.126266 3.276810 3.415030 21 O 3.540297 2.428884 1.205640 2.260071 3.732492 22 O 2.385527 3.402146 3.595918 4.113379 1.209878 6 7 8 9 10 6 O 0.000000 7 C 4.146787 0.000000 8 H 3.794688 1.095265 0.000000 9 H 5.070574 1.095914 1.802980 0.000000 10 H 4.511438 1.094144 1.817046 1.815834 0.000000 11 C 1.443531 3.928322 3.850021 4.948145 3.956351 12 H 1.984662 4.145145 3.907674 5.229506 4.011639 13 H 2.099373 3.061289 3.233490 4.043465 3.052174 14 H 2.084408 4.863333 4.893178 5.844695 4.833377 15 C 3.115705 4.862965 5.196991 5.497084 5.152109 16 H 3.420272 5.681901 5.977038 6.401834 5.843426 17 C 3.829391 4.231051 4.802901 4.678011 4.524882 18 H 4.715200 4.430913 5.189971 4.770666 4.556609 19 H 3.345016 5.523543 5.578407 5.989163 6.173656 20 H 4.477252 4.502198 4.906653 4.581961 5.228486 21 O 4.408364 2.676894 2.905933 2.458786 3.694923 22 O 2.164851 4.910888 4.462796 5.515104 5.655465 11 12 13 14 15 11 C 0.000000 12 H 1.099165 0.000000 13 H 1.097969 1.807598 0.000000 14 H 1.092164 1.802338 1.823279 0.000000 15 C 2.869938 3.960880 2.681224 2.566140 0.000000 16 H 3.009214 4.018217 3.091512 2.321763 1.064625 17 C 3.462446 4.495270 2.831222 3.434882 1.343278 18 H 4.120004 5.064546 3.342081 4.063158 2.244141 19 H 4.000189 5.017927 4.030607 3.961462 2.204443 20 H 4.771049 5.772175 4.217943 5.008708 2.852966 21 O 4.799095 5.454955 4.095286 5.532936 4.407306 22 O 3.515599 4.129241 3.837627 3.971881 3.747555 16 17 18 19 20 16 H 0.000000 17 C 2.240895 0.000000 18 H 2.900292 1.064468 0.000000 19 H 2.807758 2.844453 3.861513 0.000000 20 H 3.861198 2.220884 2.834845 2.396618 0.000000 21 O 5.447350 3.712632 4.170853 4.106840 2.597431 22 O 4.287895 4.363446 5.392319 2.537630 3.910087 21 22 21 O 0.000000 22 O 3.963979 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): 1.1755567 0.8273280 0.7710191 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 438.0362460772 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Extension\PS4615_EXT_TS_IRC_PM6_NEW.chk" B after Tr= 0.000013 0.000220 -0.000129 Rot= 1.000000 0.000014 -0.000001 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) = -0.194716301380 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.49D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=2.99D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=2.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.64D-05 Max=7.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=2.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.61D-07 Max=8.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.08D-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 -0.000009866 0.000004561 -0.000037374 2 6 -0.000014964 -0.000038995 0.000038848 3 6 -0.000014900 0.000008439 0.000024608 4 8 -0.000045011 -0.000113726 -0.000101395 5 6 -0.000005043 -0.000008227 0.000028756 6 8 0.000201964 -0.000000349 0.000114880 7 6 -0.000137024 0.000033213 -0.000131936 8 1 -0.000019267 -0.000002617 -0.000030719 9 1 -0.000023234 0.000021332 -0.000005805 10 1 -0.000009625 -0.000010485 -0.000008195 11 6 0.000140556 0.000056793 0.000077486 12 1 0.000019448 -0.000006403 0.000011371 13 1 -0.000001001 0.000002768 0.000003292 14 1 0.000016447 0.000017238 0.000012254 15 6 0.000087301 0.000020391 -0.000053384 16 1 0.000018396 0.000005642 -0.000004439 17 6 0.000023954 -0.000058120 0.000026688 18 1 0.000001775 -0.000008424 0.000008971 19 1 -0.000002444 0.000004493 -0.000011065 20 1 -0.000002791 0.000001594 0.000005993 21 8 -0.000085784 0.000169111 0.000048028 22 8 -0.000138887 -0.000098230 -0.000016864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201964 RMS 0.000060273 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 15 Maximum DWI gradient std dev = 0.038384649 at pt 289 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17463 NET REACTION COORDINATE UP TO THIS POINT = 7.69632 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001402 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.138906 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05581 -7.69632 2 -0.05578 -7.52169 3 -0.05575 -7.34688 4 -0.05570 -7.17199 5 -0.05564 -6.99707 6 -0.05558 -6.82215 7 -0.05550 -6.64723 8 -0.05540 -6.47235 9 -0.05529 -6.29758 10 -0.05516 -6.12298 11 -0.05501 -5.94849 12 -0.05481 -5.77392 13 -0.05456 -5.59919 14 -0.05425 -5.42432 15 -0.05386 -5.24938 16 -0.05340 -5.07440 17 -0.05286 -4.89940 18 -0.05224 -4.72438 19 -0.05153 -4.54937 20 -0.05074 -4.37435 21 -0.04986 -4.19935 22 -0.04888 -4.02435 23 -0.04780 -3.84937 24 -0.04661 -3.67443 25 -0.04530 -3.49954 26 -0.04384 -3.32470 27 -0.04220 -3.14988 28 -0.04035 -2.97504 29 -0.03826 -2.80016 30 -0.03592 -2.62523 31 -0.03333 -2.45026 32 -0.03054 -2.27527 33 -0.02757 -2.10026 34 -0.02448 -1.92525 35 -0.02133 -1.75023 36 -0.01816 -1.57521 37 -0.01503 -1.40019 38 -0.01202 -1.22516 39 -0.00919 -1.05014 40 -0.00662 -0.87512 41 -0.00437 -0.70010 42 -0.00252 -0.52508 43 -0.00114 -0.35007 44 -0.00029 -0.17506 45 0.00000 0.00000 46 -0.00028 0.17506 47 -0.00110 0.35007 48 -0.00241 0.52509 49 -0.00411 0.70011 50 -0.00613 0.87513 51 -0.00839 1.05015 52 -0.01079 1.22517 53 -0.01329 1.40018 54 -0.01582 1.57520 55 -0.01835 1.75021 56 -0.02084 1.92523 57 -0.02327 2.10024 58 -0.02563 2.27526 59 -0.02791 2.45028 60 -0.03009 2.62529 61 -0.03217 2.80031 62 -0.03416 2.97532 63 -0.03605 3.15034 64 -0.03783 3.32535 65 -0.03953 3.50037 66 -0.04112 3.67538 67 -0.04263 3.85039 68 -0.04406 4.02540 69 -0.04540 4.20042 70 -0.04667 4.37543 71 -0.04787 4.55044 72 -0.04900 4.72545 73 -0.05007 4.90046 74 -0.05108 5.07548 75 -0.05204 5.25049 76 -0.05295 5.42551 77 -0.05381 5.60053 78 -0.05463 5.77554 79 -0.05540 5.95056 80 -0.05614 6.12558 81 -0.05684 6.30060 82 -0.05750 6.47562 83 -0.05813 6.65063 84 -0.05873 6.82565 85 -0.05930 7.00067 86 -0.05984 7.17568 87 -0.06036 7.35070 88 -0.06085 7.52571 89 -0.06131 7.70072 90 -0.06176 7.87574 91 -0.06219 8.05075 92 -0.06260 8.22576 93 -0.06299 8.40077 94 -0.06336 8.57578 95 -0.06372 8.75080 96 -0.06407 8.92581 97 -0.06441 9.10083 98 -0.06474 9.27584 99 -0.06505 9.45086 100 -0.06536 9.62588 101 -0.06566 9.80091 102 -0.06595 9.97593 103 -0.06623 10.15096 104 -0.06651 10.32598 105 -0.06677 10.50101 106 -0.06704 10.67604 107 -0.06729 10.85107 108 -0.06754 11.02610 109 -0.06778 11.20113 110 -0.06802 11.37616 111 -0.06825 11.55120 112 -0.06848 11.72623 113 -0.06870 11.90126 114 -0.06892 12.07630 115 -0.06913 12.25133 116 -0.06934 12.42636 117 -0.06954 12.60140 118 -0.06973 12.77643 119 -0.06993 12.95146 120 -0.07011 13.12650 121 -0.07030 13.30153 122 -0.07047 13.47657 123 -0.07065 13.65160 124 -0.07082 13.82663 125 -0.07098 14.00167 126 -0.07114 14.17670 127 -0.07130 14.35174 128 -0.07145 14.52677 129 -0.07160 14.70180 130 -0.07175 14.87684 131 -0.07189 15.05187 132 -0.07203 15.22691 133 -0.07216 15.40194 134 -0.07229 15.57698 135 -0.07242 15.75201 136 -0.07254 15.92704 137 -0.07266 16.10208 138 -0.07277 16.27711 139 -0.07289 16.45215 140 -0.07300 16.62718 141 -0.07310 16.80222 142 -0.07321 16.97725 143 -0.07331 17.15228 144 -0.07340 17.32732 145 -0.07350 17.50235 146 -0.07359 17.67738 147 -0.07367 17.85242 148 -0.07376 18.02745 149 -0.07384 18.20248 150 -0.07392 18.37752 151 -0.07400 18.55255 152 -0.07407 18.72758 153 -0.07414 18.90261 154 -0.07421 19.07764 155 -0.07428 19.25267 156 -0.07434 19.42770 157 -0.07440 19.60273 158 -0.07446 19.77775 159 -0.07452 19.95278 160 -0.07458 20.12781 161 -0.07463 20.30283 162 -0.07468 20.47785 163 -0.07473 20.65288 164 -0.07478 20.82790 165 -0.07482 21.00292 166 -0.07487 21.17794 167 -0.07491 21.35297 168 -0.07495 21.52799 169 -0.07499 21.70301 170 -0.07503 21.87803 171 -0.07507 22.05305 172 -0.07510 22.22807 173 -0.07514 22.40309 174 -0.07517 22.57812 175 -0.07520 22.75314 176 -0.07523 22.92817 177 -0.07526 23.10319 178 -0.07529 23.27822 179 -0.07532 23.45325 180 -0.07535 23.62827 181 -0.07538 23.80330 182 -0.07540 23.97833 -------------------------------------------------------------------------- Total number of points: 181 Total number of gradient calculations: 182 Total number of Hessian calculations: 182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276269 -0.902423 0.220511 2 6 0 0.143064 -1.513420 -0.115972 3 6 0 1.372664 -0.713224 0.216520 4 8 0 1.560939 0.305640 -0.691857 5 6 0 -1.330970 0.423526 0.942864 6 8 0 -1.348872 1.644803 0.313574 7 6 0 2.699804 1.180916 -0.453805 8 1 0 2.438717 1.873310 0.353679 9 1 0 3.585776 0.592609 -0.189274 10 1 0 2.818435 1.691955 -1.413969 11 6 0 -1.124162 1.802845 -1.103574 12 1 0 -1.003081 2.891802 -1.191187 13 1 0 -0.206368 1.284127 -1.410364 14 1 0 -2.003565 1.466967 -1.657342 15 6 0 -1.553750 -1.029791 -1.271414 16 1 0 -2.449423 -0.806985 -1.802030 17 6 0 -0.345361 -1.539629 -1.561684 18 1 0 0.172699 -1.876468 -2.428429 19 1 0 -1.887557 -1.616357 0.827177 20 1 0 0.271737 -2.528827 0.328556 21 8 0 2.148684 -0.915606 1.116744 22 8 0 -1.408648 0.496838 2.148018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581469 0.000000 3 C 2.655684 1.504254 0.000000 4 O 3.215832 2.377181 1.377926 0.000000 5 C 1.510935 2.654368 3.021492 3.324056 0.000000 6 O 2.549959 3.519198 3.602287 3.357268 1.373989 7 C 4.539180 3.729677 2.407987 1.455950 4.332605 8 H 4.639348 4.118317 2.800971 2.078757 4.081612 9 H 5.103188 4.036458 2.601487 2.105922 5.048239 10 H 5.115557 4.372280 3.245556 2.006144 4.937726 11 C 3.015761 3.684947 3.782511 3.101758 2.476530 12 H 4.057545 4.677149 4.541147 3.675835 3.279341 13 H 2.930092 3.102228 3.021507 2.144076 2.746461 14 H 3.109550 3.983283 4.434356 3.871244 2.881358 15 C 1.522846 2.109057 3.298190 3.438102 2.657967 16 H 2.340101 3.172197 4.323388 4.307368 3.209289 17 C 2.109227 1.526214 2.607022 2.792059 3.331390 18 H 3.172563 2.340970 3.128707 3.115202 4.349322 19 H 1.118668 2.241328 3.437672 4.230089 2.117615 20 H 2.247929 1.115891 2.126266 3.276810 3.415030 21 O 3.540297 2.428884 1.205640 2.260071 3.732492 22 O 2.385527 3.402146 3.595918 4.113379 1.209878 6 7 8 9 10 6 O 0.000000 7 C 4.146787 0.000000 8 H 3.794688 1.095265 0.000000 9 H 5.070574 1.095914 1.802980 0.000000 10 H 4.511438 1.094144 1.817046 1.815834 0.000000 11 C 1.443531 3.928322 3.850021 4.948145 3.956351 12 H 1.984662 4.145145 3.907674 5.229506 4.011639 13 H 2.099373 3.061289 3.233490 4.043465 3.052174 14 H 2.084408 4.863333 4.893178 5.844695 4.833377 15 C 3.115705 4.862965 5.196991 5.497084 5.152109 16 H 3.420272 5.681901 5.977038 6.401834 5.843426 17 C 3.829391 4.231051 4.802901 4.678011 4.524882 18 H 4.715200 4.430913 5.189971 4.770666 4.556609 19 H 3.345016 5.523543 5.578407 5.989163 6.173656 20 H 4.477252 4.502198 4.906653 4.581961 5.228486 21 O 4.408364 2.676894 2.905933 2.458786 3.694923 22 O 2.164851 4.910888 4.462796 5.515104 5.655465 11 12 13 14 15 11 C 0.000000 12 H 1.099165 0.000000 13 H 1.097969 1.807598 0.000000 14 H 1.092164 1.802338 1.823279 0.000000 15 C 2.869938 3.960880 2.681224 2.566140 0.000000 16 H 3.009214 4.018217 3.091512 2.321763 1.064625 17 C 3.462446 4.495270 2.831222 3.434882 1.343278 18 H 4.120004 5.064546 3.342081 4.063158 2.244141 19 H 4.000189 5.017927 4.030607 3.961462 2.204443 20 H 4.771049 5.772175 4.217943 5.008708 2.852966 21 O 4.799095 5.454955 4.095286 5.532936 4.407306 22 O 3.515599 4.129241 3.837627 3.971881 3.747555 16 17 18 19 20 16 H 0.000000 17 C 2.240895 0.000000 18 H 2.900292 1.064468 0.000000 19 H 2.807758 2.844453 3.861513 0.000000 20 H 3.861198 2.220884 2.834845 2.396618 0.000000 21 O 5.447350 3.712632 4.170853 4.106840 2.597431 22 O 4.287895 4.363446 5.392319 2.537630 3.910087 21 22 21 O 0.000000 22 O 3.963979 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): 1.1755567 0.8273280 0.7710191 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19581 -1.18395 -1.16323 -1.13016 -1.12458 Alpha occ. eigenvalues -- -0.97917 -0.95041 -0.91831 -0.89832 -0.79188 Alpha occ. eigenvalues -- -0.77485 -0.72205 -0.67991 -0.65261 -0.63113 Alpha occ. eigenvalues -- -0.61511 -0.60984 -0.59684 -0.59631 -0.55781 Alpha occ. eigenvalues -- -0.54799 -0.53268 -0.52925 -0.51367 -0.49876 Alpha occ. eigenvalues -- -0.48907 -0.47906 -0.46468 -0.42870 -0.42522 Alpha occ. eigenvalues -- -0.41419 -0.40586 -0.38914 Alpha virt. eigenvalues -- -0.00117 0.00361 0.01708 0.03059 0.03873 Alpha virt. eigenvalues -- 0.08211 0.08340 0.08591 0.09886 0.11352 Alpha virt. eigenvalues -- 0.11731 0.14000 0.15983 0.16854 0.17263 Alpha virt. eigenvalues -- 0.17516 0.18022 0.18307 0.18422 0.18478 Alpha virt. eigenvalues -- 0.18923 0.19510 0.19817 0.19996 0.20305 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19581 -1.18395 -1.16323 -1.13016 -1.12458 1 1 C 1S 0.06666 0.18587 0.35168 -0.10055 -0.11033 2 1PX 0.02675 0.00752 0.07718 -0.01392 -0.03408 3 1PY 0.00382 0.06002 -0.04144 0.01423 0.07590 4 1PZ -0.00213 0.04422 -0.14615 0.03044 0.03018 5 2 C 1S 0.14103 0.08696 0.36936 -0.09034 -0.16271 6 1PX 0.06473 -0.04817 -0.11741 0.04020 0.04118 7 1PY 0.04044 0.02076 0.05198 0.02433 -0.00565 8 1PZ 0.02999 -0.00829 -0.08970 -0.00984 0.02953 9 3 C 1S 0.49994 -0.03826 0.07216 0.05848 -0.03645 10 1PX 0.19671 -0.06536 -0.13532 -0.00963 0.04680 11 1PY -0.00446 0.00053 0.01684 0.23256 0.02007 12 1PZ 0.17916 -0.04418 -0.13048 -0.25215 0.02630 13 4 O 1S 0.24037 -0.01265 0.14473 0.75848 0.01092 14 1PX 0.05124 -0.01839 -0.03491 0.10886 0.01503 15 1PY -0.07501 -0.00189 -0.04593 -0.01993 0.02498 16 1PZ 0.13074 -0.01119 0.02559 0.13555 -0.00205 17 5 C 1S 0.07151 0.49715 0.01177 -0.02188 0.14383 18 1PX 0.00611 -0.01844 0.02414 -0.00185 0.00074 19 1PY -0.00584 0.03345 -0.03416 0.00774 0.22738 20 1PZ 0.01884 0.26706 -0.21303 0.04425 -0.19050 21 6 O 1S 0.02661 0.15993 0.17897 -0.05421 0.76573 22 1PX 0.00241 0.00109 0.01581 -0.00119 0.03111 23 1PY -0.01888 -0.12294 -0.04251 0.01583 -0.15212 24 1PZ 0.00682 0.09285 -0.08036 0.01354 -0.10881 25 7 C 1S 0.09414 -0.01637 0.00534 0.26035 0.02380 26 1PX -0.04070 0.00412 -0.01659 -0.13317 -0.00698 27 1PY -0.05864 0.00734 -0.01131 -0.11509 -0.00292 28 1PZ 0.01890 -0.00205 -0.00191 -0.01402 -0.00133 29 8 H 1S 0.03926 -0.00617 0.00178 0.09379 0.01049 30 9 H 1S 0.05077 -0.00871 -0.00105 0.09456 0.00874 31 10 H 1S 0.02230 -0.00469 0.00125 0.09071 0.01032 32 11 C 1S 0.00727 -0.00293 0.12536 -0.01947 0.26964 33 1PX 0.00073 0.00033 -0.00429 0.00739 -0.02759 34 1PY -0.00527 -0.02143 -0.03142 0.00603 -0.04047 35 1PZ 0.00421 0.01593 0.04733 -0.01438 0.18014 36 12 H 1S 0.00130 -0.00834 0.03962 -0.00495 0.09312 37 13 H 1S 0.00760 0.00787 0.06815 0.00297 0.09420 38 14 H 1S 0.00381 0.00285 0.05721 -0.01071 0.09664 39 15 C 1S 0.03753 0.08298 0.37851 -0.09908 -0.12048 40 1PX 0.02035 0.03073 0.14901 -0.03241 -0.06106 41 1PY -0.00234 -0.00144 -0.03582 0.01153 0.04042 42 1PZ 0.01560 0.03491 0.08785 -0.02434 -0.02316 43 16 H 1S 0.00769 0.02146 0.10014 -0.02782 -0.02187 44 17 C 1S 0.04617 0.07369 0.37684 -0.08343 -0.15218 45 1PX 0.00283 -0.01875 -0.08356 0.03309 0.02729 46 1PY 0.00920 0.01470 0.06059 -0.00735 -0.01153 47 1PZ 0.02954 0.03592 0.14651 -0.03189 -0.05825 48 18 H 1S 0.01230 0.01631 0.09699 -0.01878 -0.04179 49 19 H 1S 0.02287 0.07738 0.10798 -0.03652 -0.05366 50 20 H 1S 0.05899 0.02601 0.11555 -0.04979 -0.05994 51 21 O 1S 0.64123 -0.11710 -0.18671 -0.28773 0.03792 52 1PX -0.20754 0.02588 0.02175 0.07974 0.00409 53 1PY 0.06585 -0.01072 -0.00988 0.04109 0.00771 54 1PZ -0.25411 0.03842 0.03175 0.02804 -0.00301 55 22 O 1S 0.06660 0.64710 -0.26053 0.04517 -0.13555 56 1PX 0.00461 0.02070 -0.00215 0.00063 -0.00244 57 1PY -0.00464 -0.01908 -0.00221 0.00174 0.05064 58 1PZ -0.03942 -0.33364 0.08055 -0.00777 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -0.97917 -0.95041 -0.91831 -0.89832 -0.79188 1 1 C 1S 0.12757 -0.12583 0.44078 -0.06200 -0.16135 2 1PX -0.07884 0.00860 -0.05125 0.14425 -0.05209 3 1PY -0.00129 -0.05382 0.12818 -0.06379 0.22243 4 1PZ -0.05862 -0.03358 0.17681 0.07962 -0.02192 5 2 C 1S -0.22272 -0.00603 -0.02088 0.41211 -0.16973 6 1PX -0.18562 0.02731 -0.04794 0.12513 0.19492 7 1PY -0.06455 -0.00803 0.07245 -0.03177 0.14798 8 1PZ -0.03895 -0.02909 0.18051 0.07284 -0.04689 9 3 C 1S -0.33030 0.01542 0.01498 0.14990 0.26199 10 1PX 0.16903 -0.00110 -0.03678 -0.19059 -0.02812 11 1PY 0.00107 -0.00167 0.01925 -0.17856 0.05071 12 1PZ 0.17411 -0.00960 0.02094 -0.00618 -0.07930 13 4 O 1S -0.06483 0.00634 0.01179 -0.23250 -0.25650 14 1PX 0.24563 -0.04213 -0.02257 0.08778 -0.06354 15 1PY 0.31501 -0.01574 0.00701 0.09169 -0.19615 16 1PZ -0.08206 -0.00750 0.01053 -0.01187 0.16272 17 5 C 1S 0.02542 -0.21473 0.25748 -0.06311 0.21374 18 1PX -0.01940 0.00309 0.01096 0.03159 0.00062 19 1PY -0.05021 -0.09790 -0.29146 0.01686 0.04656 20 1PZ -0.01312 0.18482 -0.15942 0.03867 -0.08024 21 6 O 1S -0.05728 -0.13333 -0.22405 0.05608 -0.20816 22 1PX -0.00419 0.03915 0.01134 0.01594 -0.00359 23 1PY 0.00293 0.23127 -0.05733 0.04785 -0.21081 24 1PZ -0.02469 -0.33708 -0.10545 -0.02957 0.10460 25 7 C 1S 0.49187 -0.05698 -0.02385 0.42862 0.16616 26 1PX -0.02132 -0.00237 -0.00731 0.07932 0.15786 27 1PY 0.00720 0.00482 0.00204 0.07686 0.07831 28 1PZ -0.03097 -0.00035 0.00151 -0.00065 0.08670 29 8 H 1S 0.21047 -0.02241 -0.00809 0.20901 0.12150 30 9 H 1S 0.20411 -0.02704 -0.01440 0.20277 0.13699 31 10 H 1S 0.23328 -0.02270 -0.01089 0.22028 0.06860 32 11 C 1S 0.04918 0.60348 0.19427 0.02198 0.10968 33 1PX -0.00183 -0.00168 0.00647 0.00577 0.01721 34 1PY -0.00585 0.05077 -0.01582 0.02528 -0.06187 35 1PZ -0.01795 -0.02516 -0.05640 0.03031 -0.16257 36 12 H 1S 0.02043 0.29473 0.08216 0.02142 0.02715 37 13 H 1S 0.02657 0.25804 0.09873 -0.00187 0.09921 38 14 H 1S 0.03363 0.27239 0.10233 -0.01391 0.11139 39 15 C 1S 0.23770 0.03599 -0.15900 -0.31615 0.17479 40 1PX 0.01190 0.01260 -0.13798 0.02837 -0.03354 41 1PY -0.01304 0.00344 0.10456 -0.01050 0.05983 42 1PZ 0.01257 -0.05487 0.17685 0.03344 -0.16135 43 16 H 1S 0.10200 0.03232 -0.04727 -0.17104 0.15685 44 17 C 1S 0.08288 0.06165 -0.40615 -0.05500 0.10112 45 1PX -0.13369 -0.00615 0.04267 0.17485 -0.04666 46 1PY 0.02078 0.01076 0.00371 -0.05879 0.06522 47 1PZ -0.02791 -0.01671 0.03935 0.09464 -0.14623 48 18 H 1S 0.01515 0.03258 -0.19604 -0.01321 0.09200 49 19 H 1S 0.05989 -0.04664 0.21272 -0.02246 -0.14265 50 20 H 1S -0.08406 -0.00360 -0.00667 0.21674 -0.15090 51 21 O 1S 0.19365 0.00610 -0.02573 -0.17864 -0.21905 52 1PX 0.06674 -0.00336 -0.01665 -0.07065 -0.07855 53 1PY 0.01496 -0.00213 0.00594 -0.05248 0.06033 54 1PZ 0.05169 -0.00462 0.00926 -0.01954 -0.13368 55 22 O 1S 0.00043 0.28711 -0.20713 0.03458 -0.16204 56 1PX -0.00733 0.00252 0.00359 0.01354 0.00612 57 1PY -0.01524 -0.03988 -0.10795 0.00232 0.03053 58 1PZ -0.00661 0.04959 -0.06667 0.02177 -0.12618 11 12 13 14 15 O O O O O Eigenvalues -- -0.77485 -0.72205 -0.67991 -0.65261 -0.63113 1 1 C 1S -0.12320 0.14563 0.01562 -0.04019 -0.01718 2 1PX 0.09846 -0.04323 0.15583 0.22178 -0.04677 3 1PY 0.13064 0.04494 -0.11710 0.22538 0.13840 4 1PZ 0.12574 0.18112 -0.21139 -0.05815 -0.07304 5 2 C 1S 0.08748 -0.17406 0.00940 -0.04243 0.04633 6 1PX -0.00766 -0.10903 -0.26412 0.01204 0.12130 7 1PY -0.09008 0.06209 0.07495 0.33017 0.06498 8 1PZ -0.13023 -0.15549 -0.12486 0.02219 -0.14321 9 3 C 1S -0.18601 0.01115 -0.07401 0.02201 -0.07164 10 1PX 0.00177 0.14372 0.08604 -0.25071 -0.02027 11 1PY -0.07389 0.19405 0.24430 0.02956 -0.13510 12 1PZ 0.03592 -0.07474 -0.05210 0.12492 -0.29339 13 4 O 1S 0.16058 -0.14962 -0.09776 0.06990 0.08929 14 1PX 0.01086 -0.01073 -0.09958 -0.23582 -0.13924 15 1PY 0.15709 -0.21019 -0.14349 0.19981 -0.33095 16 1PZ -0.16415 0.17941 0.18373 -0.03584 -0.28283 17 5 C 1S 0.24887 0.01041 -0.05695 0.01022 0.00169 18 1PX 0.03064 -0.00353 0.06476 0.22685 -0.08054 19 1PY 0.03319 -0.25560 0.24040 -0.13420 -0.06796 20 1PZ -0.07113 0.00012 -0.00115 -0.03658 -0.06595 21 6 O 1S -0.19652 0.10262 -0.06848 -0.00305 -0.02012 22 1PX 0.02401 0.01090 0.05209 0.23741 -0.08865 23 1PY -0.21422 0.18126 -0.13014 0.04297 -0.04554 24 1PZ 0.10655 -0.21556 0.19688 -0.15845 -0.12240 25 7 C 1S -0.08060 0.04034 0.02612 0.02316 0.07360 26 1PX -0.10155 0.12928 0.10819 -0.09552 0.30004 27 1PY -0.02627 0.00105 0.03150 0.17779 0.06957 28 1PZ -0.07786 0.11508 0.14454 -0.02575 -0.13332 29 8 H 1S -0.06561 0.05192 0.07627 0.08707 -0.04003 30 9 H 1S -0.08573 0.09942 0.08168 -0.10175 0.15431 31 10 H 1S -0.01223 -0.03210 -0.04756 0.07498 0.15959 32 11 C 1S 0.14475 -0.07339 0.09137 -0.09009 -0.03986 33 1PX 0.05959 -0.03122 0.08368 0.16871 -0.08666 34 1PY -0.03460 0.06545 -0.01355 -0.06878 -0.09418 35 1PZ -0.16088 0.20754 -0.17327 0.18637 0.05424 36 12 H 1S 0.06031 -0.01087 0.05184 -0.08655 -0.09029 37 13 H 1S 0.13850 -0.11328 0.11501 0.06098 -0.03885 38 14 H 1S 0.08428 -0.10989 0.05028 -0.17988 0.02962 39 15 C 1S -0.28161 -0.23752 -0.12600 0.02281 0.02519 40 1PX 0.18730 0.19571 0.19478 0.13889 -0.07957 41 1PY -0.04174 -0.07863 -0.02298 0.06448 0.11311 42 1PZ -0.07205 0.03766 0.23281 -0.04995 0.04569 43 16 H 1S -0.20799 -0.24163 -0.24210 -0.04514 0.06016 44 17 C 1S 0.30432 0.27060 -0.11038 -0.01268 -0.05013 45 1PX 0.18490 0.13160 -0.03832 -0.08012 0.11275 46 1PY -0.07667 -0.06897 0.07014 0.16257 0.05467 47 1PZ -0.07188 -0.13355 0.28499 -0.00073 0.09008 48 18 H 1S 0.24610 0.25001 -0.22783 -0.06517 -0.04795 49 19 H 1S -0.09638 0.11898 -0.07639 -0.20920 -0.07275 50 20 H 1S 0.05882 -0.15609 -0.09331 -0.20600 -0.04215 51 21 O 1S 0.18817 -0.01407 0.11182 0.08680 0.31804 52 1PX 0.06906 0.08483 0.15091 -0.12758 0.33405 53 1PY -0.06626 0.13276 0.16254 0.00930 -0.21871 54 1PZ 0.10619 -0.06238 0.05732 0.19482 0.14445 55 22 O 1S -0.22023 0.00767 0.04896 0.07718 0.08376 56 1PX 0.02480 -0.00447 0.04318 0.17161 -0.07685 57 1PY 0.01704 -0.15953 0.17651 -0.08543 -0.04333 58 1PZ -0.16511 0.01807 0.04208 0.07865 0.07819 16 17 18 19 20 O O O O O Eigenvalues -- -0.61511 -0.60984 -0.59684 -0.59631 -0.55781 1 1 C 1S 0.00113 -0.08174 0.18301 0.02326 -0.07624 2 1PX 0.05733 0.11232 -0.19314 -0.04143 -0.24418 3 1PY 0.16766 0.00608 -0.19533 -0.05416 0.08013 4 1PZ -0.16039 0.04426 0.03574 -0.03193 -0.15261 5 2 C 1S -0.07086 0.04031 -0.14642 -0.09826 -0.01092 6 1PX -0.01301 -0.03734 0.03129 0.03028 0.12624 7 1PY 0.11159 -0.08973 0.07008 0.24302 -0.18720 8 1PZ -0.11504 0.03589 0.02362 -0.05915 -0.26246 9 3 C 1S 0.07404 -0.03708 0.07492 0.07949 0.00640 10 1PX 0.17383 0.13494 0.03784 -0.09859 0.14653 11 1PY -0.18619 -0.05765 -0.09856 -0.07487 -0.09788 12 1PZ 0.02364 -0.11599 -0.01958 0.03107 -0.07922 13 4 O 1S -0.05041 -0.02472 0.05401 0.06730 -0.00403 14 1PX 0.38300 0.17609 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0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.01423 42 1PZ 0.00000 0.97024 43 16 H 1S 0.00000 0.00000 0.83299 44 17 C 1S 0.00000 0.00000 0.00000 1.12381 45 1PX 0.00000 0.00000 0.00000 0.00000 0.99916 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.00346 47 1PZ 0.00000 0.99449 48 18 H 1S 0.00000 0.00000 0.83092 49 19 H 1S 0.00000 0.00000 0.00000 0.80846 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.80931 51 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 O 1S 1.85114 52 1PX 0.00000 1.51554 53 1PY 0.00000 0.00000 1.69829 54 1PZ 0.00000 0.00000 0.00000 1.41410 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85395 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 1PX 1.50318 57 1PY 0.00000 1.82662 58 1PZ 0.00000 0.00000 1.26930 Gross orbital populations: 1 1 1 C 1S 1.12145 2 1PX 1.01986 3 1PY 1.06171 4 1PZ 1.04049 5 2 C 1S 1.11582 6 1PX 0.95985 7 1PY 1.09455 8 1PZ 1.04385 9 3 C 1S 1.09762 10 1PX 0.80977 11 1PY 0.74364 12 1PZ 0.73891 13 4 O 1S 1.84952 14 1PX 1.52764 15 1PY 1.47641 16 1PZ 1.58651 17 5 C 1S 1.09614 18 1PX 0.67960 19 1PY 0.79827 20 1PZ 0.80856 21 6 O 1S 1.83913 22 1PX 1.81291 23 1PY 1.43541 24 1PZ 1.31963 25 7 C 1S 1.10656 26 1PX 0.92858 27 1PY 0.99525 28 1PZ 1.14792 29 8 H 1S 0.84620 30 9 H 1S 0.84311 31 10 H 1S 0.84501 32 11 C 1S 1.10726 33 1PX 1.14149 34 1PY 1.15114 35 1PZ 0.78991 36 12 H 1S 0.83835 37 13 H 1S 0.83600 38 14 H 1S 0.86294 39 15 C 1S 1.12319 40 1PX 1.04065 41 1PY 1.01423 42 1PZ 0.97024 43 16 H 1S 0.83299 44 17 C 1S 1.12381 45 1PX 0.99916 46 1PY 1.00346 47 1PZ 0.99449 48 18 H 1S 0.83092 49 19 H 1S 0.80846 50 20 H 1S 0.80931 51 21 O 1S 1.85114 52 1PX 1.51554 53 1PY 1.69829 54 1PZ 1.41410 55 22 O 1S 1.85395 56 1PX 1.50318 57 1PY 1.82662 58 1PZ 1.26930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243506 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.214059 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.389939 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.440074 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.382571 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.407080 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.178313 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846198 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845007 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.189796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838353 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862940 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148320 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832986 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.120927 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830921 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 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 O 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 C 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 0.808458 0.000000 0.000000 0.000000 20 H 0.000000 0.809314 0.000000 0.000000 21 O 0.000000 0.000000 6.479077 0.000000 22 O 0.000000 0.000000 0.000000 6.453046 Mulliken charges: 1 1 C -0.243506 2 C -0.214059 3 C 0.610061 4 O -0.440074 5 C 0.617429 6 O -0.407080 7 C -0.178313 8 H 0.153802 9 H 0.156890 10 H 0.154993 11 C -0.189796 12 H 0.161647 13 H 0.163996 14 H 0.137060 15 C -0.148320 16 H 0.167014 17 C -0.120927 18 H 0.169079 19 H 0.191542 20 H 0.190686 21 O -0.479077 22 O -0.453046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051965 2 C -0.023373 3 C 0.610061 4 O -0.440074 5 C 0.617429 6 O -0.407080 7 C 0.287372 11 C 0.272908 15 C 0.018694 17 C 0.048152 21 O -0.479077 22 O -0.453046 APT charges: 1 1 C -0.243506 2 C -0.214059 3 C 0.610061 4 O -0.440074 5 C 0.617429 6 O -0.407080 7 C -0.178313 8 H 0.153802 9 H 0.156890 10 H 0.154993 11 C -0.189796 12 H 0.161647 13 H 0.163996 14 H 0.137060 15 C -0.148320 16 H 0.167014 17 C -0.120927 18 H 0.169079 19 H 0.191542 20 H 0.190686 21 O -0.479077 22 O -0.453046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051965 2 C -0.023373 3 C 0.610061 4 O -0.440074 5 C 0.617429 6 O -0.407080 7 C 0.287372 11 C 0.272908 15 C 0.018694 17 C 0.048152 21 O -0.479077 22 O -0.453046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0744 Y= -0.7353 Z= -5.8659 Tot= 5.9122 N-N= 4.380362460772D+02 E-N=-7.908048062617D+02 KE=-3.987603724415D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195806 -0.985573 2 O -1.183946 -0.986001 3 O -1.163230 -1.097525 4 O -1.130155 -0.934012 5 O -1.124585 -0.949222 6 O -0.979167 -0.916160 7 O -0.950409 -0.898759 8 O -0.918313 -0.881484 9 O -0.898323 -0.876852 10 O -0.791875 -0.716368 11 O -0.774847 -0.719122 12 O -0.722048 -0.661547 13 O -0.679912 -0.601365 14 O -0.652607 -0.577717 15 O -0.631130 -0.507818 16 O -0.615109 -0.518045 17 O -0.609842 -0.510999 18 O -0.596840 -0.539291 19 O -0.596314 -0.512372 20 O -0.557807 -0.505872 21 O -0.547993 -0.487195 22 O -0.532683 -0.471599 23 O -0.529247 -0.449843 24 O -0.513670 -0.462230 25 O -0.498755 -0.436675 26 O -0.489074 -0.392924 27 O -0.479061 -0.407410 28 O -0.464676 -0.425651 29 O -0.428695 -0.291196 30 O -0.425224 -0.314613 31 O -0.414191 -0.286423 32 O -0.405864 -0.292036 33 O -0.389139 -0.324118 34 V -0.001169 -0.290688 35 V 0.003608 -0.229185 36 V 0.017082 -0.213532 37 V 0.030594 -0.207601 38 V 0.038732 -0.190360 39 V 0.082110 -0.220877 40 V 0.083404 -0.202207 41 V 0.085911 -0.236726 42 V 0.098860 -0.186933 43 V 0.113517 -0.205507 44 V 0.117311 -0.121464 45 V 0.140001 -0.107681 46 V 0.159833 -0.067137 47 V 0.168542 -0.137051 48 V 0.172626 -0.252437 49 V 0.175162 -0.231492 50 V 0.180222 -0.255999 51 V 0.183073 -0.248863 52 V 0.184224 -0.250212 53 V 0.184783 -0.244001 54 V 0.189226 -0.240296 55 V 0.195098 -0.256217 56 V 0.198170 -0.231144 57 V 0.199961 -0.271063 58 V 0.203051 -0.269923 Total kinetic energy from orbitals=-3.987603724415D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.124 -4.288 48.775 3.050 -10.964 70.247 This type of calculation cannot be archived. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:57:32 2018.