Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11824. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ap6715\Year 3\Computational Lab\Extension\IRC of attem pt 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=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=400,44=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=400,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.40949 1.30783 0.05043 H -0.66606 1.81775 0.98613 C 0.49586 1.86617 -0.89464 H 0.30716 2.03487 -1.94169 C 1.6728 1.98981 -0.16919 H 2.48688 2.6823 -0.29048 C 1.50716 1.07184 0.90661 H 1.79068 1.36355 1.92397 C -1.4041 0.2939 -0.38248 C 1.39801 -0.39906 0.75102 O -1.39646 -0.43859 -1.34433 O -2.43177 0.28543 0.53499 O 0.96105 -1.19276 1.55449 O 1.94487 -0.7912 -0.44878 C 1.78091 -2.19061 -0.81233 H 2.5744 -2.34393 -1.5503 H 1.90162 -2.8379 0.06289 H 0.78348 -2.30161 -1.25464 C -3.47988 -0.70195 0.34101 H -3.10616 -1.67154 0.68591 H -4.28752 -0.326 0.97759 H -3.7737 -0.74814 -0.71302 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 = 400 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409490 1.307832 0.050430 2 1 0 -0.666063 1.817746 0.986133 3 6 0 0.495862 1.866170 -0.894638 4 1 0 0.307162 2.034870 -1.941685 5 6 0 1.672801 1.989807 -0.169190 6 1 0 2.486876 2.682298 -0.290484 7 6 0 1.507160 1.071845 0.906614 8 1 0 1.790683 1.363547 1.923969 9 6 0 -1.404103 0.293897 -0.382476 10 6 0 1.398012 -0.399057 0.751015 11 8 0 -1.396463 -0.438588 -1.344326 12 8 0 -2.431767 0.285425 0.534990 13 8 0 0.961054 -1.192758 1.554489 14 8 0 1.944871 -0.791198 -0.448776 15 6 0 1.780910 -2.190611 -0.812327 16 1 0 2.574401 -2.343933 -1.550303 17 1 0 1.901620 -2.837897 0.062894 18 1 0 0.783483 -2.301606 -1.254642 19 6 0 -3.479876 -0.701951 0.341010 20 1 0 -3.106156 -1.671539 0.685906 21 1 0 -4.287522 -0.326002 0.977586 22 1 0 -3.773696 -0.748139 -0.713020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096076 0.000000 3 C 1.422869 2.211270 0.000000 4 H 2.238459 3.092964 1.077207 0.000000 5 C 2.202103 2.614318 1.388073 2.238021 0.000000 6 H 3.224022 3.509733 2.234995 2.810121 1.075627 7 C 2.112413 2.299041 2.213184 3.237317 1.423884 8 H 2.890331 2.668602 3.142250 4.194614 2.188016 9 C 1.484832 2.177133 2.518773 2.896644 3.519793 10 C 2.582896 3.038075 2.941649 3.790064 2.574676 11 O 2.443244 3.324991 3.015796 3.062217 4.086371 12 O 2.317265 2.381018 3.621271 4.086099 4.499807 13 O 3.223901 3.468958 3.946095 4.802956 3.688682 14 O 3.193454 3.960117 3.059416 3.591313 2.808234 15 C 4.216788 5.028823 4.256242 4.615417 4.230982 16 H 4.980094 5.852665 4.740800 4.946460 4.636988 17 H 4.746415 5.396330 5.002126 5.504952 4.838693 18 H 4.019259 4.908291 4.193171 4.416326 4.515010 19 C 3.681159 3.831788 4.891683 5.200244 5.835747 20 H 4.068475 4.268407 5.290372 5.682644 6.080713 21 H 4.309079 4.208408 5.584944 5.933547 6.496423 22 H 4.015938 4.373588 5.009663 5.090006 6.120166 6 7 8 9 10 6 H 0.000000 7 C 2.233035 0.000000 8 H 2.669755 1.095667 0.000000 9 C 4.566469 3.277561 4.082952 0.000000 10 C 3.430028 1.483131 2.153319 3.101102 0.000000 11 O 5.092233 3.972300 4.907886 1.209028 3.493008 12 O 5.533485 4.033820 4.573914 1.377646 3.896459 13 O 4.555010 2.417933 2.712839 3.399403 1.210976 14 O 3.519091 2.345123 3.208834 3.521002 1.375619 15 C 4.951358 3.697745 4.485471 4.062248 2.408384 16 H 5.182451 4.340851 5.141030 4.914312 3.234579 17 H 5.562369 4.019147 4.596525 4.575401 2.583616 18 H 5.354479 4.071229 4.954934 3.504689 2.831960 19 C 6.888690 5.323231 5.877996 2.413292 4.904451 20 H 7.154805 5.371923 5.892672 2.810936 4.680916 21 H 7.519996 5.961321 6.379247 3.247791 5.690516 22 H 7.151307 5.815754 6.509627 2.609611 5.386262 11 12 13 14 15 11 O 0.000000 12 O 2.264482 0.000000 13 O 3.811796 3.838703 0.000000 14 O 3.477191 4.613228 2.267646 0.000000 15 C 3.667193 5.068793 2.696237 1.455132 0.000000 16 H 4.409141 6.026914 3.683453 2.005157 1.094415 17 H 4.314430 5.362486 2.411639 2.110131 1.095245 18 H 2.868980 4.498149 3.025276 2.068713 1.096733 19 C 2.692643 1.452953 4.629825 5.482664 5.587680 20 H 2.926612 2.075400 4.186390 5.251226 5.137855 21 H 3.709740 2.003387 5.350853 6.410432 6.595940 22 H 2.479033 2.103938 5.268505 5.724831 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816326 0.000000 18 H 1.815653 1.809348 0.000000 19 C 6.551904 5.796560 4.825063 0.000000 20 H 6.141781 5.179417 4.392266 1.094861 0.000000 21 H 7.586057 6.741792 5.882257 1.094924 1.814159 22 H 6.598935 6.097405 4.845048 1.095191 1.804237 21 22 21 H 0.000000 22 H 1.816691 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2837232 0.7341884 0.6107733 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.773823954155 2.471444307824 0.095298888881 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 H2 Shell 2 S 6 bf 5 - 5 -1.258676657248 3.435042119148 1.863521300601 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 C3 Shell 3 SP 6 bf 6 - 9 0.937043379705 3.526550217407 -1.690620808073 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 H4 Shell 4 S 6 bf 10 - 10 0.580452058429 3.845347016025 -3.669252886332 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 C5 Shell 5 SP 6 bf 11 - 14 3.161135764817 3.760190287299 -0.319722764423 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 H6 Shell 6 S 6 bf 15 - 15 4.699514566446 5.068808626787 -0.548935205985 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 2.848119638440 2.025493506903 1.713252168240 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 20 - 20 3.383900460814 2.576730399318 3.635774498162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.653370132363 0.555384841277 -0.722774892402 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 C10 Shell 10 SP 6 bf 25 - 28 2.641859810488 -0.754108441411 1.419212671689 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 O11 Shell 11 SP 6 bf 29 - 32 -2.638932624708 -0.828811205170 -2.540407973318 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -4.595373648989 0.539375081479 1.010984583832 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 O13 Shell 13 SP 6 bf 37 - 40 1.816128858914 -2.253985962808 2.937558486583 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 O14 Shell 14 SP 6 bf 41 - 44 3.675273553791 -1.495147536887 -0.848063735012 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 C15 Shell 15 SP 6 bf 45 - 48 3.365432167317 -4.139654853687 -1.535075560349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.864912846227 -4.429391443833 -2.929648092991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 3.593541008818 -5.362848123338 0.118852435402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 1.480568299772 -4.349405005806 -2.370929774816 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 C19 Shell 19 SP 6 bf 52 - 55 -6.576012616402 -1.326495148705 0.644415508575 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 H20 Shell 20 S 6 bf 56 - 56 -5.869784166020 -3.158750930438 1.296174492903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -8.102242368722 -0.616054498773 1.847369811343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -7.131251948766 -1.413777819331 -1.347412527270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8204804696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.150584705469 A.U. after 17 cycles NFock= 16 Conv=0.82D-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=1.51D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.99D-06 Max=7.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.62D-08 Max=7.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=9.72D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.51D-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 -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52486 -0.51034 -0.50774 Alpha occ. eigenvalues -- -0.48058 -0.47696 -0.42413 -0.41772 -0.41270 Alpha occ. eigenvalues -- -0.40874 -0.38530 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03170 0.03833 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10543 0.10889 0.12433 0.12930 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19212 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20812 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11287 1 1 C 1S 0.13392 -0.00219 0.25128 0.10205 -0.25850 2 1PX -0.02590 0.04413 0.11581 -0.02086 -0.08031 3 1PY -0.05967 0.02184 0.03841 -0.00063 -0.03242 4 1PZ -0.04213 0.02505 -0.04608 0.02510 0.02722 5 2 H 1S 0.03900 0.00865 0.09177 0.06016 -0.10649 6 3 C 1S 0.07467 0.01804 0.32955 0.06209 -0.29356 7 1PX -0.01666 0.01411 0.04242 0.01068 -0.02646 8 1PY -0.02792 -0.00206 -0.04080 -0.00461 0.02882 9 1PZ 0.02465 0.01606 0.12122 0.03388 -0.10935 10 4 H 1S 0.02566 -0.00021 0.09190 0.01253 -0.08218 11 5 C 1S 0.04748 0.03229 0.33948 0.07763 -0.28408 12 1PX -0.02378 -0.01134 -0.11006 -0.02351 0.10261 13 1PY -0.02230 -0.02037 -0.07946 -0.01965 0.04979 14 1PZ 0.00505 0.00985 0.02086 0.00971 -0.01711 15 6 H 1S 0.00924 0.00646 0.09474 0.02171 -0.08058 16 7 C 1S 0.08740 0.11391 0.28259 0.07307 -0.24241 17 1PX -0.01655 -0.01275 -0.02010 -0.00608 0.04149 18 1PY -0.04262 -0.08430 0.03928 0.00721 -0.05235 19 1PZ -0.01373 0.00176 -0.12922 -0.03151 0.05560 20 8 H 1S 0.02913 0.04393 0.07444 0.01980 -0.08668 21 9 C 1S 0.44882 -0.21998 0.00066 0.08825 -0.04990 22 1PX -0.03447 0.03979 0.11536 -0.17619 -0.04374 23 1PY -0.15855 0.09407 0.04705 0.10092 -0.07150 24 1PZ -0.16989 0.09898 -0.04178 0.29507 -0.05282 25 10 C 1S 0.24513 0.45016 0.08893 0.03014 -0.00238 26 1PX -0.03892 -0.06873 0.10817 0.03705 0.10747 27 1PY -0.08207 -0.18791 0.14280 0.03623 -0.11312 28 1PZ 0.04803 0.12048 -0.24785 -0.08267 -0.21803 29 11 O 1S 0.57087 -0.30985 0.00703 -0.34980 0.08537 30 1PX -0.01092 0.01221 0.03203 -0.04513 -0.01164 31 1PY 0.17651 -0.09186 0.01516 -0.06736 -0.00090 32 1PZ 0.24159 -0.12591 -0.00816 -0.04532 0.01228 33 12 O 1S 0.21605 -0.12342 -0.24489 0.72510 -0.01612 34 1PX 0.05650 -0.02227 0.01523 0.02897 -0.03096 35 1PY -0.05579 0.03418 0.05159 -0.08815 -0.01973 36 1PZ -0.11780 0.06437 0.04771 -0.12533 0.00285 37 13 O 1S 0.27586 0.56573 -0.33264 -0.10375 -0.15879 38 1PX 0.05398 0.11149 -0.02786 -0.00764 0.00182 39 1PY 0.09589 0.18620 -0.06356 -0.02077 -0.07905 40 1PZ -0.10617 -0.20580 0.03684 0.00919 -0.00852 41 14 O 1S 0.13093 0.22923 0.42537 0.16071 0.61400 42 1PX -0.04130 -0.06934 -0.05789 -0.01953 -0.05977 43 1PY -0.01489 -0.03835 0.00998 -0.00463 -0.13560 44 1PZ 0.06755 0.12292 0.08212 0.02899 0.06407 45 15 C 1S 0.04650 0.08645 0.09104 0.03887 0.24149 46 1PX -0.00575 -0.00765 0.00266 0.00233 0.01098 47 1PY 0.02850 0.05166 0.07957 0.03149 0.14189 48 1PZ 0.02313 0.04449 0.02610 0.01110 0.05114 49 16 H 1S 0.01113 0.02104 0.02949 0.01296 0.08592 50 17 H 1S 0.02505 0.04780 0.02869 0.01305 0.08967 51 18 H 1S 0.02069 0.03286 0.03306 0.01225 0.08689 52 19 C 1S 0.08355 -0.05173 -0.09985 0.22516 0.02150 53 1PX 0.05612 -0.03217 -0.04829 0.12461 0.00263 54 1PY 0.02845 -0.01760 -0.03916 0.10421 0.00223 55 1PZ -0.01958 0.01045 -0.00092 0.00845 -0.00051 56 20 H 1S 0.03478 -0.02085 -0.03663 0.08072 0.00851 57 21 H 1S 0.01968 -0.01314 -0.03435 0.07746 0.00836 58 22 H 1S 0.04499 -0.02687 -0.03839 0.08049 0.00961 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 1 1 C 1S -0.34739 0.02043 -0.27761 0.24089 -0.02140 2 1PX 0.14170 0.10570 0.01598 -0.08922 -0.15425 3 1PY 0.05576 0.09876 -0.02314 -0.08906 -0.10537 4 1PZ 0.04249 -0.06531 0.10472 0.06009 0.10743 5 2 H 1S -0.13929 -0.00922 -0.08094 0.12657 0.03264 6 3 C 1S -0.08541 0.27127 -0.20977 -0.23107 -0.26909 7 1PX 0.13053 0.04560 0.14876 -0.16515 0.11918 8 1PY 0.03324 0.02695 0.04001 -0.08303 0.02945 9 1PZ -0.00553 0.02978 0.01669 0.04002 0.07899 10 4 H 1S -0.04502 0.10742 -0.11360 -0.11802 -0.17651 11 5 C 1S 0.16149 0.18176 0.21426 -0.26496 0.28301 12 1PX 0.03685 -0.08622 0.09094 0.04075 0.16072 13 1PY -0.04709 0.05476 -0.03813 -0.08616 0.04268 14 1PZ 0.05874 -0.08228 0.12974 0.14514 0.14153 15 6 H 1S 0.06895 0.07278 0.11404 -0.14353 0.20789 16 7 C 1S 0.25605 -0.16866 0.33516 0.25290 0.09657 17 1PX 0.05466 -0.02536 0.07110 -0.02912 0.08258 18 1PY -0.03355 0.16991 0.05624 -0.13948 0.26078 19 1PZ -0.03015 -0.04084 0.01269 0.10989 -0.02382 20 8 H 1S 0.10180 -0.07320 0.17418 0.14348 0.08556 21 9 C 1S -0.30895 -0.13913 -0.04983 0.13264 0.22202 22 1PX -0.07044 0.01849 -0.13559 0.13819 -0.00852 23 1PY -0.18421 -0.03873 -0.09764 0.09485 0.03613 24 1PZ -0.15432 -0.08249 0.02569 0.02704 0.07746 25 10 C 1S 0.16701 -0.27285 0.01925 0.14740 -0.24265 26 1PX 0.05690 -0.08411 -0.00686 -0.01353 -0.01433 27 1PY 0.12113 -0.15095 0.12387 0.19366 -0.08038 28 1PZ -0.03465 0.10360 0.09094 0.05044 0.04310 29 11 O 1S 0.17503 0.05137 0.08529 -0.11219 -0.16479 30 1PX -0.03357 0.00069 -0.03505 0.03917 -0.02498 31 1PY -0.05743 -0.02234 -0.03463 0.03835 0.05925 32 1PZ -0.03916 -0.03238 0.00567 0.03068 0.11021 33 12 O 1S 0.00860 -0.03068 0.16102 -0.21139 -0.22791 34 1PX -0.29338 -0.18704 0.12187 -0.03217 0.16035 35 1PY -0.17156 -0.10045 0.06616 -0.03858 0.00832 36 1PZ 0.06457 0.04598 -0.02787 0.00028 -0.12039 37 13 O 1S -0.08212 0.16911 -0.04528 -0.17367 0.22765 38 1PX 0.01745 -0.02387 0.00170 0.00455 -0.04695 39 1PY 0.04015 -0.06225 0.03011 0.07951 -0.09354 40 1PZ -0.00576 0.02324 0.02510 -0.00159 0.09396 41 14 O 1S -0.01053 -0.06024 -0.15217 -0.17118 0.20443 42 1PX -0.01365 0.03812 0.02284 -0.01162 0.08026 43 1PY 0.14603 -0.27592 -0.13216 -0.05814 -0.05714 44 1PZ 0.09842 -0.20384 -0.09475 -0.02081 -0.14861 45 15 C 1S -0.19001 0.42498 0.35821 0.28325 -0.15469 46 1PX -0.00836 0.01651 0.00662 -0.00643 0.04037 47 1PY -0.02354 0.01578 -0.05407 -0.07882 0.13646 48 1PZ 0.00352 -0.02048 -0.03377 -0.03131 0.00131 49 16 H 1S -0.08643 0.20112 0.18113 0.14487 -0.06877 50 17 H 1S -0.07668 0.17764 0.16273 0.13674 -0.11159 51 18 H 1S -0.07845 0.18294 0.16679 0.14212 -0.10127 52 19 C 1S 0.38423 0.28152 -0.34187 0.30407 0.16416 53 1PX 0.01690 -0.00523 0.05862 -0.07961 -0.08928 54 1PY 0.03484 0.01189 0.03789 -0.07138 -0.12598 55 1PZ 0.02289 0.01637 -0.00764 -0.00593 -0.06000 56 20 H 1S 0.16025 0.12130 -0.16233 0.15676 0.11197 57 21 H 1S 0.17592 0.13416 -0.17350 0.15638 0.07183 58 22 H 1S 0.15680 0.11763 -0.15791 0.15264 0.12451 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66479 -0.64270 -0.63544 1 1 C 1S -0.23226 -0.20566 -0.01614 0.08771 0.00752 2 1PX -0.08298 0.05392 -0.16664 -0.18808 -0.05150 3 1PY -0.12451 -0.02575 -0.23323 0.15389 -0.13542 4 1PZ -0.10407 -0.19391 -0.22617 0.12396 0.14882 5 2 H 1S -0.18801 -0.20484 -0.16598 0.19090 0.05023 6 3 C 1S 0.10759 0.26542 -0.02119 0.06214 -0.04816 7 1PX 0.17335 -0.04877 -0.05329 -0.05715 0.20544 8 1PY 0.06580 0.02158 -0.03118 0.17169 0.03887 9 1PZ -0.15337 -0.26072 -0.19636 -0.16150 0.00135 10 4 H 1S 0.12371 0.28793 0.11231 0.15793 -0.04499 11 5 C 1S 0.17913 -0.16820 0.09874 0.04674 0.10790 12 1PX 0.05786 -0.08573 0.24654 0.16636 0.02749 13 1PY 0.07829 -0.05224 0.07577 0.25568 0.12045 14 1PZ -0.18159 -0.07441 0.00921 -0.07157 -0.21199 15 6 H 1S 0.15202 -0.13523 0.19872 0.21657 0.13567 16 7 C 1S -0.16762 0.18387 0.03711 -0.01886 -0.13075 17 1PX 0.05878 0.04361 0.14967 0.09917 -0.13781 18 1PY -0.10190 -0.14162 0.01924 0.00359 -0.22889 19 1PZ -0.11523 0.21114 0.05798 0.27093 -0.07189 20 8 H 1S -0.14779 0.19078 0.08061 0.17132 -0.17017 21 9 C 1S 0.21524 0.07693 0.12049 -0.08416 0.00160 22 1PX -0.08567 -0.11990 0.34292 -0.09763 0.15344 23 1PY -0.01503 -0.04202 0.16705 0.16455 -0.06030 24 1PZ 0.05866 -0.01863 -0.14435 0.04286 0.12505 25 10 C 1S 0.19592 -0.03574 -0.00627 0.05729 0.12886 26 1PX 0.05168 0.00249 0.05982 0.15112 -0.25455 27 1PY -0.06012 0.21528 -0.00565 -0.08075 0.16238 28 1PZ -0.10630 0.20368 0.02066 0.14321 0.12748 29 11 O 1S -0.23138 -0.15887 -0.13457 0.25209 0.08277 30 1PX -0.05179 -0.07363 0.25959 -0.08573 0.13441 31 1PY 0.07764 0.07190 0.23015 -0.08685 -0.13358 32 1PZ 0.15031 0.09925 0.02390 -0.26573 0.00765 33 12 O 1S -0.19338 -0.08383 0.14812 0.03027 0.03945 34 1PX 0.19677 0.08383 -0.29921 0.07920 0.10024 35 1PY -0.00655 -0.02833 0.01145 0.23267 -0.04211 36 1PZ -0.18690 -0.15828 0.25891 -0.00952 0.18758 37 13 O 1S -0.17013 0.04454 0.01202 -0.17992 -0.19544 38 1PX 0.07018 -0.01368 0.03982 0.21723 -0.10964 39 1PY 0.02713 0.11365 -0.01348 0.10699 0.33662 40 1PZ -0.13974 0.16663 0.02485 -0.04991 -0.09453 41 14 O 1S -0.22235 0.17734 0.00147 -0.01926 0.06214 42 1PX -0.10524 0.15984 0.03744 0.14304 -0.07117 43 1PY 0.09051 -0.07847 0.00479 -0.14683 -0.09178 44 1PZ 0.24102 -0.27248 0.01898 0.10646 -0.31842 45 15 C 1S 0.11969 -0.04205 0.00259 -0.02486 -0.03295 46 1PX -0.05901 0.09846 0.01509 0.09956 -0.01252 47 1PY -0.17412 0.15670 -0.01199 0.03617 0.21262 48 1PZ 0.03241 -0.08404 0.00483 0.09340 -0.16403 49 16 H 1S 0.03543 0.04248 0.00736 -0.01163 0.02909 50 17 H 1S 0.12639 -0.11158 0.00973 0.02592 -0.18689 51 18 H 1S 0.08872 -0.06418 -0.00649 -0.09621 0.02112 52 19 C 1S 0.09249 0.00465 -0.03024 0.05014 0.01969 53 1PX -0.06057 0.00450 0.01757 -0.16066 -0.00016 54 1PY -0.12529 -0.04712 0.20167 -0.05096 -0.08286 55 1PZ -0.08979 -0.08030 0.21090 -0.04806 0.12190 56 20 H 1S 0.07960 0.01221 -0.08158 0.01178 0.08229 57 21 H 1S 0.01594 -0.03800 0.09590 0.07413 0.03876 58 22 H 1S 0.10484 0.04842 -0.15443 0.08793 -0.06300 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58029 -0.55331 1 1 C 1S -0.02300 0.00161 0.06609 -0.13004 -0.08429 2 1PX -0.09591 -0.02440 0.02541 0.06112 -0.05903 3 1PY -0.09388 0.02862 0.05229 -0.18469 0.03807 4 1PZ 0.01664 -0.02660 0.07383 -0.18844 0.33128 5 2 H 1S -0.01375 -0.00936 0.07510 -0.24018 0.17959 6 3 C 1S 0.02102 -0.07551 -0.04852 0.00136 0.03872 7 1PX 0.05273 0.05154 0.08641 0.10118 0.31643 8 1PY -0.01482 -0.02574 0.00243 -0.13239 0.18528 9 1PZ -0.14733 0.11640 0.17906 0.10007 -0.01511 10 4 H 1S 0.09740 -0.12231 -0.15335 -0.09483 0.01368 11 5 C 1S -0.00606 0.05631 0.04627 -0.00230 -0.03930 12 1PX 0.04553 0.00507 -0.03513 -0.20575 -0.28822 13 1PY -0.08081 -0.01932 0.03544 -0.27219 0.04374 14 1PZ -0.06654 -0.04608 -0.11798 0.07478 -0.18980 15 6 H 1S -0.00891 0.02715 0.03066 -0.23711 -0.14451 16 7 C 1S 0.01458 -0.06847 -0.11919 0.04090 0.03530 17 1PX 0.04602 -0.04468 -0.01782 0.00080 -0.10594 18 1PY -0.13831 -0.12829 -0.16103 0.08816 -0.04110 19 1PZ -0.11762 -0.16869 -0.09404 -0.18833 0.20217 20 8 H 1S -0.07858 -0.16966 -0.15075 -0.08628 0.12696 21 9 C 1S -0.03682 0.01289 0.02016 0.02908 0.06310 22 1PX 0.04780 -0.16258 0.02593 0.04957 -0.00843 23 1PY 0.08839 0.24758 -0.08840 0.09174 -0.12317 24 1PZ 0.13762 -0.20879 -0.02972 0.06126 -0.04616 25 10 C 1S -0.05180 0.05818 0.04624 -0.00337 -0.04126 26 1PX 0.08952 -0.07726 0.26585 0.03893 0.01672 27 1PY 0.19254 0.11589 0.07519 -0.09658 0.03646 28 1PZ -0.10180 0.02803 0.17373 0.07897 -0.03593 29 11 O 1S 0.22487 -0.02851 -0.09895 0.09607 -0.14048 30 1PX 0.06308 -0.16457 -0.00246 0.08944 0.02261 31 1PY -0.16130 0.26102 0.03779 -0.01232 0.11087 32 1PZ -0.20582 -0.15540 0.14199 -0.12530 0.27700 33 12 O 1S 0.07489 0.00569 -0.04337 0.11625 0.02024 34 1PX 0.19593 -0.27010 -0.06584 0.18287 -0.03394 35 1PY 0.17836 0.32916 -0.17631 0.27535 0.16059 36 1PZ 0.12806 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0.00643 0.05006 53 1PX -0.16887 0.03284 0.00500 -0.02009 -0.15991 54 1PY -0.09363 0.00417 0.00772 -0.00092 0.06152 55 1PZ 0.01611 -0.01480 0.00695 0.00361 0.10606 56 20 H 1S -0.01982 -0.00190 0.00249 0.00139 0.04585 57 21 H 1S -0.11518 0.03995 -0.00526 -0.02087 -0.23725 58 22 H 1S -0.01164 -0.00777 0.00791 -0.00510 0.03605 51 52 53 54 55 V V V V V Eigenvalues -- 0.19212 0.19380 0.19807 0.19881 0.19912 1 1 C 1S 0.02645 0.05052 0.03586 0.07070 0.00236 2 1PX -0.02103 -0.05607 0.03521 0.07843 -0.00832 3 1PY 0.00649 0.01742 0.01430 0.01934 0.00158 4 1PZ 0.02914 0.05861 -0.03011 -0.08470 0.00880 5 2 H 1S -0.04886 -0.09954 -0.00308 0.01875 -0.01004 6 3 C 1S -0.01181 -0.02118 -0.03206 -0.12621 0.00633 7 1PX 0.01624 0.03595 0.00929 0.01871 0.00322 8 1PY -0.00712 -0.01344 0.04203 0.08591 -0.00502 9 1PZ 0.04063 0.08621 -0.09114 -0.14256 0.00977 10 4 H 1S 0.04932 0.10015 -0.06069 -0.03909 0.00513 11 5 C 1S -0.02583 -0.07010 -0.11066 -0.22021 0.00095 12 1PX 0.00167 -0.00985 -0.18288 -0.41354 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0.02363 -0.00205 0.00068 0.00537 -0.00293 53 1PX -0.33865 -0.15497 0.00683 0.00637 -0.00159 54 1PY 0.43793 0.26088 -0.01214 -0.00869 0.00866 55 1PZ -0.32741 0.54822 -0.01070 -0.01862 0.00490 56 20 H 1S 0.59039 0.10766 -0.01013 -0.00722 0.00838 57 21 H 1S -0.22062 -0.50149 0.01373 0.01300 -0.00461 58 22 H 1S -0.40663 0.48652 -0.00888 -0.01920 0.00609 56 57 58 V V V Eigenvalues -- 0.20419 0.20812 0.21369 1 1 C 1S -0.20713 0.07010 0.00263 2 1PX 0.02358 -0.02484 -0.00515 3 1PY -0.10750 0.03095 -0.00056 4 1PZ -0.22582 0.07157 0.00324 5 2 H 1S 0.34500 -0.11412 -0.00427 6 3 C 1S -0.25885 0.04972 0.00194 7 1PX 0.08781 -0.00886 0.00278 8 1PY -0.04428 0.00588 -0.00331 9 1PZ 0.46636 -0.07968 0.00712 10 4 H 1S 0.60131 -0.10386 0.00537 11 5 C 1S -0.14339 0.02039 -0.00675 12 1PX 0.01214 0.00162 0.00603 13 1PY 0.01399 -0.00011 0.01247 14 1PZ -0.08505 0.01665 -0.00671 15 6 H 1S 0.07874 -0.01371 -0.00639 16 7 C 1S 0.06504 -0.00948 0.01459 17 1PX 0.01091 -0.00134 0.00500 18 1PY 0.06683 -0.01013 0.00031 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0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.48693 32 1PZ 0.00000 1.40001 33 12 O 1S 0.00000 0.00000 1.84942 34 1PX 0.00000 0.00000 0.00000 1.40528 35 1PY 0.00000 0.00000 0.00000 0.00000 1.58317 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85014 42 1PX 0.00000 1.72741 43 1PY 0.00000 0.00000 1.36707 44 1PZ 0.00000 0.00000 0.00000 1.47294 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10752 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.15669 47 1PY 0.00000 0.80124 48 1PZ 0.00000 0.00000 1.11639 49 16 H 1S 0.00000 0.00000 0.00000 0.84458 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84490 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84224 52 19 C 1S 0.00000 1.10532 53 1PX 0.00000 0.00000 0.93211 54 1PY 0.00000 0.00000 0.00000 0.98687 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.15372 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84992 57 21 H 1S 0.00000 0.84337 58 22 H 1S 0.00000 0.00000 0.84746 Gross orbital populations: 1 1 1 C 1S 1.15510 2 1PX 0.98483 3 1PY 1.04154 4 1PZ 1.06458 5 2 H 1S 0.80118 6 3 C 1S 1.11533 7 1PX 0.96050 8 1PY 0.95126 9 1PZ 1.04850 10 4 H 1S 0.82658 11 5 C 1S 1.11126 12 1PX 1.01691 13 1PY 1.01733 14 1PZ 0.98197 15 6 H 1S 0.83035 16 7 C 1S 1.14495 17 1PX 0.97282 18 1PY 0.99455 19 1PZ 1.08592 20 8 H 1S 0.82252 21 9 C 1S 1.09362 22 1PX 0.77437 23 1PY 0.77761 24 1PZ 0.74520 25 10 C 1S 1.08749 26 1PX 0.69933 27 1PY 0.85464 28 1PZ 0.74582 29 11 O 1S 1.85206 30 1PX 1.76232 31 1PY 1.48693 32 1PZ 1.40001 33 12 O 1S 1.84942 34 1PX 1.40528 35 1PY 1.58317 36 1PZ 1.58893 37 13 O 1S 1.85281 38 1PX 1.52254 39 1PY 1.60196 40 1PZ 1.53862 41 14 O 1S 1.85014 42 1PX 1.72741 43 1PY 1.36707 44 1PZ 1.47294 45 15 C 1S 1.10752 46 1PX 1.15669 47 1PY 0.80124 48 1PZ 1.11639 49 16 H 1S 0.84458 50 17 H 1S 0.84490 51 18 H 1S 0.84224 52 19 C 1S 1.10532 53 1PX 0.93211 54 1PY 0.98687 55 1PZ 1.15372 56 20 H 1S 0.84992 57 21 H 1S 0.84337 58 22 H 1S 0.84746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246043 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.801179 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.075598 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127472 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830346 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822520 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.390797 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.387269 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501321 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426815 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.515930 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.417559 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181843 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844576 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842243 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.178027 0.000000 0.000000 0.000000 20 H 0.000000 0.849923 0.000000 0.000000 21 H 0.000000 0.000000 0.843368 0.000000 22 H 0.000000 0.000000 0.000000 0.847460 Mulliken charges: 1 1 C -0.246043 2 H 0.198821 3 C -0.075598 4 H 0.173422 5 C -0.127472 6 H 0.169654 7 C -0.198238 8 H 0.177480 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426815 13 O -0.515930 14 O -0.417559 15 C -0.181843 16 H 0.155424 17 H 0.155103 18 H 0.157757 19 C -0.178027 20 H 0.150077 21 H 0.156632 22 H 0.152540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047222 3 C 0.097824 5 C 0.042182 7 C -0.020758 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426815 13 O -0.515930 14 O -0.417559 15 C 0.286441 19 C 0.281223 APT charges: 1 1 C -0.246043 2 H 0.198821 3 C -0.075598 4 H 0.173422 5 C -0.127472 6 H 0.169654 7 C -0.198238 8 H 0.177480 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426815 13 O -0.515930 14 O -0.417559 15 C -0.181843 16 H 0.155424 17 H 0.155103 18 H 0.157757 19 C -0.178027 20 H 0.150077 21 H 0.156632 22 H 0.152540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047222 3 C 0.097824 5 C 0.042182 7 C -0.020758 9 C 0.609203 10 C 0.612731 11 O -0.501321 12 O -0.426815 13 O -0.515930 14 O -0.417559 15 C 0.286441 19 C 0.281223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1291 Y= 1.7912 Z= -0.3144 Tot= 1.8231 N-N= 4.288204804696D+02 E-N=-7.730781655905D+02 KE=-3.963133796738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184227 -0.987905 2 O -1.179568 -0.978796 3 O -1.130652 -1.018638 4 O -1.122907 -0.923362 5 O -1.112865 -0.993094 6 O -0.991571 -0.935102 7 O -0.962730 -0.910513 8 O -0.904156 -0.892160 9 O -0.874397 -0.852918 10 O -0.796486 -0.739754 11 O -0.758177 -0.684743 12 O -0.705576 -0.653701 13 O -0.664786 -0.573331 14 O -0.642697 -0.568734 15 O -0.635444 -0.542680 16 O -0.616100 -0.488783 17 O -0.609758 -0.522727 18 O -0.601124 -0.519224 19 O -0.580289 -0.511717 20 O -0.553307 -0.501633 21 O -0.534515 -0.481971 22 O -0.526781 -0.464690 23 O -0.524856 -0.463262 24 O -0.510342 -0.467773 25 O -0.507744 -0.461909 26 O -0.480576 -0.397627 27 O -0.476960 -0.401930 28 O -0.424126 -0.305343 29 O -0.417717 -0.285586 30 O -0.412701 -0.286105 31 O -0.408738 -0.264674 32 O -0.385299 -0.361753 33 O -0.379138 -0.373533 34 V -0.053853 -0.304619 35 V -0.003560 -0.281431 36 V 0.031701 -0.218129 37 V 0.038334 -0.215242 38 V 0.045162 -0.195842 39 V 0.050700 -0.199419 40 V 0.105429 -0.184256 41 V 0.108892 -0.185987 42 V 0.124331 -0.121466 43 V 0.129302 -0.112400 44 V 0.131718 -0.180804 45 V 0.142804 -0.183112 46 V 0.159478 -0.108539 47 V 0.168282 -0.137955 48 V 0.175331 -0.189260 49 V 0.185584 -0.258344 50 V 0.187351 -0.233090 51 V 0.192116 -0.247970 52 V 0.193805 -0.230884 53 V 0.198069 -0.244823 54 V 0.198805 -0.235680 55 V 0.199118 -0.249739 56 V 0.204194 -0.249940 57 V 0.208122 -0.264331 58 V 0.213689 -0.275559 Total kinetic energy from orbitals=-3.963133796738D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.708 11.979 54.092 -4.396 -1.850 74.028 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006198 0.000010446 0.000004827 2 1 -0.000000251 -0.000001031 -0.000000543 3 6 -0.000003469 -0.000009291 -0.000012874 4 1 -0.000000679 0.000000884 0.000000232 5 6 -0.000001543 0.000006657 0.000012352 6 1 0.000001662 -0.000001767 -0.000000492 7 6 0.000011146 -0.000005564 -0.000002729 8 1 -0.000002002 -0.000000031 -0.000000080 9 6 0.000004684 -0.000004528 -0.000000163 10 6 -0.000001766 0.000002145 -0.000000353 11 8 0.000000296 0.000000080 0.000000790 12 8 0.000000092 0.000002648 -0.000001617 13 8 -0.000000050 -0.000000301 0.000000415 14 8 -0.000001005 0.000000112 0.000000107 15 6 0.000000085 0.000000240 0.000001263 16 1 0.000000116 -0.000000107 -0.000000360 17 1 0.000000257 0.000000244 -0.000000203 18 1 -0.000001215 0.000000668 -0.000001027 19 6 0.000000325 -0.000001610 0.000000401 20 1 -0.000000438 -0.000000413 -0.000000708 21 1 0.000000233 -0.000000169 0.000000296 22 1 -0.000000277 0.000000688 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012874 RMS 0.000003654 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 0.1772 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413530 1.290823 0.052220 2 1 0 -0.691286 1.821560 0.970891 3 6 0 0.487861 1.857569 -0.902392 4 1 0 0.288257 2.036216 -1.945248 5 6 0 1.661497 1.976350 -0.182384 6 1 0 2.486580 2.654382 -0.305839 7 6 0 1.478705 1.057404 0.898672 8 1 0 1.748020 1.355239 1.918432 9 6 0 -1.411892 0.278303 -0.386264 10 6 0 1.387644 -0.414247 0.744007 11 8 0 -1.407546 -0.451343 -1.350273 12 8 0 -2.442597 0.272046 0.528519 13 8 0 0.949843 -1.207076 1.548126 14 8 0 1.933673 -0.805253 -0.455430 15 6 0 1.769446 -2.204584 -0.819008 16 1 0 2.562835 -2.358011 -1.557089 17 1 0 1.890090 -2.851967 0.056169 18 1 0 0.771972 -2.315284 -1.261296 19 6 0 -3.491176 -0.715205 0.334255 20 1 0 -3.117618 -1.684819 0.679258 21 1 0 -4.298690 -0.339033 0.970875 22 1 0 -3.784939 -0.761260 -0.719763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096716 0.000000 3 C 1.430032 2.213792 0.000000 4 H 2.244548 3.083739 1.076710 0.000000 5 C 2.197891 2.624803 1.382007 2.235411 0.000000 6 H 3.224615 3.524551 2.232860 2.811124 1.075049 7 C 2.086029 2.301740 2.205871 3.234675 1.430579 8 H 2.856430 2.658101 3.130077 4.186008 2.192417 9 C 1.488016 2.177794 2.523793 2.900206 3.517194 10 C 2.574890 3.061414 2.946419 3.800725 2.578400 11 O 2.447489 3.326698 3.020636 3.068826 4.083710 12 O 2.319888 2.379869 3.626151 4.085264 4.500403 13 O 3.214968 3.492727 3.951014 4.812515 3.692602 14 O 3.187571 3.978058 3.062804 3.605676 2.808193 15 C 4.212161 5.046660 4.260340 4.631061 4.230503 16 H 4.976205 5.869310 4.743970 4.963225 4.635613 17 H 4.740189 5.416832 5.006477 5.519590 4.839608 18 H 4.016808 4.923135 4.197884 4.431401 4.513693 19 C 3.684508 3.831432 4.897061 5.201016 5.836217 20 H 4.069363 4.273971 5.296188 5.686310 6.081655 21 H 4.312172 4.204941 5.589746 5.931750 6.497294 22 H 4.021617 4.370350 5.014822 5.091032 6.119392 6 7 8 9 10 6 H 0.000000 7 C 2.239866 0.000000 8 H 2.679669 1.095968 0.000000 9 C 4.566213 3.257854 4.056656 0.000000 10 C 3.424372 1.482555 2.154119 3.097505 0.000000 11 O 5.089262 3.957843 4.889353 1.209015 3.492917 12 O 5.537912 4.016268 4.546035 1.378122 3.897201 13 O 4.550781 2.414406 2.709183 3.394998 1.211138 14 O 3.506731 2.347356 3.215185 3.517340 1.374657 15 C 4.938338 3.698044 4.490700 4.058684 2.407093 16 H 5.166772 4.344095 5.150864 4.911154 3.233316 17 H 5.550381 4.020228 4.603129 4.571370 2.582257 18 H 5.343254 4.066935 4.953391 3.501662 2.830942 19 C 6.891837 5.306640 5.851968 2.414462 4.905238 20 H 7.155845 5.356689 5.869577 2.810460 4.681446 21 H 7.525319 5.944202 6.350679 3.249082 5.691354 22 H 7.153314 5.799381 6.484850 2.612138 5.386897 11 12 13 14 15 11 O 0.000000 12 O 2.263732 0.000000 13 O 3.811709 3.838756 0.000000 14 O 3.477030 4.613076 2.267955 0.000000 15 C 3.667339 5.068613 2.696312 1.455090 0.000000 16 H 4.409317 6.026716 3.683579 2.005132 1.094426 17 H 4.314565 5.362345 2.411569 2.110135 1.095260 18 H 2.869231 4.497906 3.025329 2.068614 1.096735 19 C 2.692354 1.453245 4.630127 5.482764 5.587702 20 H 2.926569 2.075499 4.186575 5.251352 5.137933 21 H 3.709320 2.003541 5.351057 6.410464 6.595926 22 H 2.479030 2.104237 5.268798 5.724887 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816364 0.000000 18 H 1.815629 1.809401 0.000000 19 C 6.551873 5.796646 4.824983 0.000000 20 H 6.141823 5.179538 4.392283 1.094862 0.000000 21 H 7.586000 6.741848 5.882156 1.094929 1.814141 22 H 6.598861 6.097465 4.844965 1.095158 1.804312 21 22 21 H 0.000000 22 H 1.816720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830913 0.7351109 0.6112274 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8738679172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.022392 -0.025564 -0.012419 Rot= 1.000000 0.000038 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150868976363 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.51D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.59D-05 Max=4.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.18D-06 Max=7.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.49D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.90D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.48D-08 Max=8.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=9.44D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.41D-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 0.003172412 -0.001209204 0.003575333 2 1 -0.000437005 0.000472853 -0.000508882 3 6 0.001268737 0.002050176 -0.000667113 4 1 -0.000237907 0.000510754 0.000161007 5 6 0.000362932 0.000088723 -0.002529261 6 1 0.000320908 -0.000545316 -0.000289495 7 6 -0.006996706 -0.000287468 -0.000728667 8 1 -0.001068078 0.000154873 -0.000053863 9 6 0.001573772 -0.000795028 0.001119196 10 6 0.000573191 -0.000624865 -0.000134459 11 8 0.000308656 0.000509436 0.000315225 12 8 0.000445266 0.000161719 0.000009128 13 8 0.000232087 -0.000346782 0.000047034 14 8 0.000228792 -0.000200178 -0.000079579 15 6 0.000070084 -0.000129495 -0.000076564 16 1 0.000002631 -0.000014356 -0.000010815 17 1 0.000003854 -0.000014320 -0.000008434 18 1 0.000002266 0.000000441 -0.000007017 19 6 0.000139847 0.000164079 -0.000111217 20 1 0.000004840 0.000012838 -0.000006143 21 1 0.000016758 0.000021977 -0.000007383 22 1 0.000012662 0.000019143 -0.000008033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006996706 RMS 0.001202783 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 = 0.000000150 at pt 1 Maximum DWI gradient std dev = 0.020428908 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405798 1.287644 0.060536 2 1 0 -0.704946 1.838159 0.961101 3 6 0 0.491224 1.862594 -0.903803 4 1 0 0.281099 2.051083 -1.942152 5 6 0 1.662014 1.976516 -0.188775 6 1 0 2.497442 2.640123 -0.314231 7 6 0 1.461652 1.056592 0.896868 8 1 0 1.717485 1.360207 1.918591 9 6 0 -1.408049 0.276379 -0.383544 10 6 0 1.389027 -0.415807 0.743621 11 8 0 -1.406968 -0.450411 -1.349693 12 8 0 -2.441778 0.272343 0.528536 13 8 0 0.950265 -1.207737 1.548248 14 8 0 1.934095 -0.805627 -0.455564 15 6 0 1.769620 -2.204889 -0.819194 16 1 0 2.562899 -2.358420 -1.557387 17 1 0 1.890194 -2.852387 0.055922 18 1 0 0.772089 -2.315260 -1.261463 19 6 0 -3.490832 -0.714800 0.333984 20 1 0 -3.117450 -1.684445 0.679081 21 1 0 -4.298193 -0.338396 0.970671 22 1 0 -3.784569 -0.760698 -0.720011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097075 0.000000 3 C 1.437069 2.215691 0.000000 4 H 2.250651 3.073516 1.076034 0.000000 5 C 2.193752 2.635120 1.376588 2.233118 0.000000 6 H 3.224664 3.539054 2.230933 2.812343 1.074269 7 C 2.059176 2.304152 2.198588 3.231525 1.437020 8 H 2.822404 2.648281 3.118015 4.176823 2.196339 9 C 1.491432 2.177517 2.528632 2.903800 3.514781 10 C 2.567051 3.084215 2.951469 3.811356 2.582072 11 O 2.451922 3.327185 3.025217 3.075395 4.081220 12 O 2.322730 2.378125 3.630839 4.084394 4.501094 13 O 3.206107 3.515956 3.956034 4.821886 3.696391 14 O 3.181705 3.995132 3.066300 3.619825 2.808118 15 C 4.207631 5.063513 4.264490 4.646507 4.230031 16 H 4.972386 5.884969 4.747206 4.979796 4.634260 17 H 4.734074 5.436481 5.010912 5.534032 4.840481 18 H 4.014476 4.936832 4.202531 4.446275 4.512423 19 C 3.688087 3.830410 4.902228 5.201766 5.836804 20 H 4.070499 4.278838 5.301842 5.689918 6.082687 21 H 4.315448 4.201061 5.594330 5.929930 6.498246 22 H 4.027537 4.366266 5.019746 5.092092 6.118809 6 7 8 9 10 6 H 0.000000 7 C 2.246596 0.000000 8 H 2.689240 1.096153 0.000000 9 C 4.565627 3.237803 4.030319 0.000000 10 C 3.418530 1.482133 2.154685 3.094068 0.000000 11 O 5.086060 3.942978 4.870547 1.208995 3.492957 12 O 5.541889 3.998435 4.518315 1.378588 3.898061 13 O 4.546274 2.411016 2.705572 3.390585 1.211235 14 O 3.494357 2.349496 3.220927 3.513666 1.373719 15 C 4.925328 3.698239 4.495342 4.055128 2.405838 16 H 5.151228 4.347230 5.159974 4.908004 3.232082 17 H 5.538360 4.021313 4.609264 4.567353 2.580895 18 H 5.331971 4.062421 4.951320 3.498619 2.829999 19 C 6.894571 5.289779 5.826079 2.415630 4.906141 20 H 7.156505 5.341244 5.846613 2.809992 4.682087 21 H 7.530153 5.926825 6.322356 3.250351 5.692277 22 H 7.154992 5.782705 6.460113 2.614688 5.387696 11 12 13 14 15 11 O 0.000000 12 O 2.262952 0.000000 13 O 3.811582 3.838803 0.000000 14 O 3.476830 4.612889 2.268233 0.000000 15 C 3.667469 5.068425 2.696375 1.455065 0.000000 16 H 4.409476 6.026507 3.683698 2.005137 1.094437 17 H 4.314686 5.362209 2.411510 2.110160 1.095272 18 H 2.869449 4.497636 3.025364 2.068507 1.096745 19 C 2.692054 1.453553 4.630418 5.482834 5.587713 20 H 2.926518 2.075625 4.186766 5.251461 5.138009 21 H 3.708884 2.003687 5.351230 6.410450 6.595890 22 H 2.479065 2.104551 5.269108 5.724952 5.739733 16 17 18 19 20 16 H 0.000000 17 H 1.816398 0.000000 18 H 1.815609 1.809465 0.000000 19 C 6.551826 5.796726 4.824874 0.000000 20 H 6.141856 5.179663 4.392283 1.094859 0.000000 21 H 7.585919 6.741887 5.882021 1.094935 1.814119 22 H 6.598808 6.097554 4.844891 1.095123 1.804388 21 22 21 H 0.000000 22 H 1.816743 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2825014 0.7360395 0.6116776 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9321627256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000409 0.000240 -0.000170 Rot= 1.000000 0.000037 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151714624143 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.56D-05 Max=4.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=9.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.46D-06 Max=1.57D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.86D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.15D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.95D-09 Max=9.60D-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 0.006289258 -0.002417577 0.006799043 2 1 -0.000874323 0.000999072 -0.000836881 3 6 0.002458218 0.004038460 -0.001226850 4 1 -0.000476150 0.000998226 0.000259484 5 6 0.000639383 0.000089602 -0.004958207 6 1 0.000678010 -0.001009773 -0.000552778 7 6 -0.013872038 -0.000574284 -0.001577495 8 1 -0.002072539 0.000314290 -0.000059060 9 6 0.003122166 -0.001539693 0.002225275 10 6 0.001118977 -0.001259644 -0.000253992 11 8 0.000637388 0.001022737 0.000643642 12 8 0.000896207 0.000323172 0.000024730 13 8 0.000470777 -0.000720180 0.000120688 14 8 0.000461821 -0.000396474 -0.000142330 15 6 0.000145759 -0.000252361 -0.000151246 16 1 0.000004792 -0.000028097 -0.000020476 17 1 0.000007172 -0.000029453 -0.000016866 18 1 0.000007551 0.000001422 -0.000011024 19 6 0.000285823 0.000332181 -0.000222564 20 1 0.000011157 0.000026220 -0.000011323 21 1 0.000034257 0.000044287 -0.000014809 22 1 0.000026336 0.000037868 -0.000016961 ------------------------------------------------------------------- Cartesian Forces: Max 0.013872038 RMS 0.002367472 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 = 0.000001055 at pt 18 Maximum DWI gradient std dev = 0.012506732 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35438 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397972 1.284583 0.068786 2 1 0 -0.718340 1.853984 0.950812 3 6 0 0.494322 1.867606 -0.905267 4 1 0 0.273970 2.065813 -1.938962 5 6 0 1.662692 1.976580 -0.194947 6 1 0 2.508041 2.625850 -0.322290 7 6 0 1.444387 1.055826 0.894819 8 1 0 1.687155 1.364978 1.918282 9 6 0 -1.404168 0.274471 -0.380783 10 6 0 1.390410 -0.417379 0.743306 11 8 0 -1.406358 -0.449447 -1.349077 12 8 0 -2.440930 0.272649 0.528563 13 8 0 0.950711 -1.208425 1.548374 14 8 0 1.934526 -0.805993 -0.455683 15 6 0 1.769806 -2.205199 -0.819379 16 1 0 2.562970 -2.358835 -1.557688 17 1 0 1.890304 -2.852826 0.055666 18 1 0 0.772214 -2.315226 -1.261618 19 6 0 -3.490468 -0.714384 0.333704 20 1 0 -3.117280 -1.684058 0.678914 21 1 0 -4.297675 -0.337728 0.970451 22 1 0 -3.784169 -0.760130 -0.720269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097645 0.000000 3 C 1.443912 2.217152 0.000000 4 H 2.256740 3.062735 1.075345 0.000000 5 C 2.189692 2.645205 1.371684 2.231166 0.000000 6 H 3.224414 3.553322 2.229318 2.813955 1.073491 7 C 2.031981 2.305988 2.191328 3.228044 1.443272 8 H 2.788342 2.638471 3.106110 4.167325 2.200090 9 C 1.494948 2.176779 2.533264 2.907400 3.512455 10 C 2.559290 3.106280 2.956674 3.821942 2.585632 11 O 2.456428 3.326959 3.029568 3.081881 4.078809 12 O 2.325744 2.376180 3.635308 4.083479 4.501840 13 O 3.197376 3.538525 3.961138 4.831162 3.700046 14 O 3.175866 4.011410 3.069926 3.633846 2.807951 15 C 4.203175 5.079510 4.268721 4.661817 4.229499 16 H 4.968610 5.899780 4.750553 4.996238 4.632859 17 H 4.728058 5.455307 5.015440 5.548340 4.841257 18 H 4.012223 4.949638 4.207172 4.461002 4.511135 19 C 3.691827 3.829103 4.907165 5.202451 5.837449 20 H 4.071821 4.283292 5.307317 5.693451 6.083752 21 H 4.318863 4.197098 5.598665 5.928038 6.499242 22 H 4.033583 4.361814 5.024411 5.093099 6.118320 6 7 8 9 10 6 H 0.000000 7 C 2.253373 0.000000 8 H 2.698854 1.096353 0.000000 9 C 4.564842 3.217443 4.003896 0.000000 10 C 3.412599 1.481958 2.155324 3.090615 0.000000 11 O 5.082741 3.927806 4.851556 1.208989 3.492994 12 O 5.545612 3.980351 4.490611 1.379054 3.898900 13 O 4.541621 2.407838 2.702145 3.386160 1.211290 14 O 3.481990 2.351693 3.226456 3.509971 1.372829 15 C 4.912344 3.698467 4.499754 4.051573 2.404627 16 H 5.135786 4.350393 5.168772 4.904853 3.230901 17 H 5.526331 4.022509 4.615244 4.563334 2.579563 18 H 5.320683 4.057835 4.949019 3.495574 2.829083 19 C 6.897071 5.272692 5.800208 2.416810 4.907031 20 H 7.156951 5.325635 5.823680 2.809546 4.682723 21 H 7.534702 5.909229 6.294107 3.251615 5.693176 22 H 7.156476 5.765761 6.435326 2.617261 5.388488 11 12 13 14 15 11 O 0.000000 12 O 2.262144 0.000000 13 O 3.811436 3.838857 0.000000 14 O 3.476606 4.612682 2.268499 0.000000 15 C 3.667597 5.068233 2.696429 1.455055 0.000000 16 H 4.409630 6.026290 3.683808 2.005162 1.094446 17 H 4.314802 5.362072 2.411445 2.110203 1.095283 18 H 2.869661 4.497348 3.025380 2.068402 1.096755 19 C 2.691739 1.453868 4.630720 5.482890 5.587720 20 H 2.926477 2.075755 4.186972 5.251577 5.138102 21 H 3.708424 2.003828 5.351417 6.410419 6.595853 22 H 2.479095 2.104877 5.269421 5.724997 5.739747 16 17 18 19 20 16 H 0.000000 17 H 1.816430 0.000000 18 H 1.815590 1.809524 0.000000 19 C 6.551770 5.796805 4.824749 0.000000 20 H 6.141901 5.179803 4.392289 1.094855 0.000000 21 H 7.585830 6.741931 5.881871 1.094943 1.814092 22 H 6.598735 6.097631 4.844792 1.095086 1.804466 21 22 21 H 0.000000 22 H 1.816767 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2819428 0.7369764 0.6121274 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9935001360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000406 0.000229 -0.000176 Rot= 1.000000 0.000037 0.000032 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153086880769 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.52D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=6.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.37D-04 Max=2.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.49D-05 Max=5.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.44D-06 Max=9.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.44D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.77D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.70D-08 Max=6.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.18D-09 Max=8.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009199769 -0.003391666 0.009672737 2 1 -0.001250302 0.001418389 -0.001158630 3 6 0.003309617 0.005833617 -0.001805802 4 1 -0.000692587 0.001433017 0.000354760 5 6 0.001021984 -0.000002090 -0.006968410 6 1 0.000986649 -0.001437736 -0.000766640 7 6 -0.020350277 -0.000815249 -0.002585554 8 1 -0.002974394 0.000443140 -0.000100209 9 6 0.004587522 -0.002213631 0.003278825 10 6 0.001601962 -0.001837150 -0.000299860 11 8 0.000987781 0.001535837 0.000996351 12 8 0.001353860 0.000487320 0.000049177 13 8 0.000723486 -0.001100127 0.000193547 14 8 0.000684608 -0.000563940 -0.000176032 15 6 0.000227859 -0.000369033 -0.000216596 16 1 0.000007294 -0.000041330 -0.000029921 17 1 0.000011169 -0.000044448 -0.000025508 18 1 0.000011830 0.000004383 -0.000015148 19 6 0.000442100 0.000497296 -0.000332521 20 1 0.000016328 0.000038819 -0.000016758 21 1 0.000052820 0.000067287 -0.000022368 22 1 0.000040920 0.000057294 -0.000025440 ------------------------------------------------------------------- Cartesian Forces: Max 0.020350277 RMS 0.003441761 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 = 0.000001526 at pt 27 Maximum DWI gradient std dev = 0.007157003 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53154 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390063 1.281678 0.076928 2 1 0 -0.731314 1.868907 0.940188 3 6 0 0.497120 1.872598 -0.906791 4 1 0 0.266852 2.080374 -1.935710 5 6 0 1.663528 1.976516 -0.200873 6 1 0 2.518392 2.611551 -0.329955 7 6 0 1.426872 1.055105 0.892487 8 1 0 1.657043 1.369525 1.917486 9 6 0 -1.400220 0.272578 -0.377962 10 6 0 1.391763 -0.418956 0.743064 11 8 0 -1.405698 -0.448441 -1.348413 12 8 0 -2.440039 0.272969 0.528601 13 8 0 0.951191 -1.209153 1.548508 14 8 0 1.934971 -0.806352 -0.455782 15 6 0 1.770009 -2.205515 -0.819563 16 1 0 2.563046 -2.359259 -1.557995 17 1 0 1.890423 -2.853286 0.055399 18 1 0 0.772345 -2.315169 -1.261767 19 6 0 -3.490074 -0.713950 0.333415 20 1 0 -3.117111 -1.683660 0.678741 21 1 0 -4.297119 -0.337021 0.970219 22 1 0 -3.783736 -0.759530 -0.720536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098411 0.000000 3 C 1.450512 2.218197 0.000000 4 H 2.262778 3.051531 1.074647 0.000000 5 C 2.185683 2.654970 1.367342 2.229607 0.000000 6 H 3.223853 3.567264 2.228078 2.816031 1.072719 7 C 2.004426 2.307015 2.184064 3.224208 1.449289 8 H 2.754273 2.628450 3.094358 4.157530 2.203617 9 C 1.498540 2.175596 2.537642 2.910985 3.510173 10 C 2.551626 3.127400 2.962031 3.832480 2.589045 11 O 2.460980 3.326047 3.033640 3.088244 4.076446 12 O 2.328927 2.374060 3.639515 4.082499 4.502606 13 O 3.188848 3.560243 3.966342 4.840360 3.703545 14 O 3.170084 4.026763 3.073694 3.647738 2.807670 15 C 4.198824 5.094532 4.273039 4.676977 4.228888 16 H 4.964902 5.913638 4.754023 5.012536 4.631399 17 H 4.722183 5.473159 5.020068 5.562508 4.841915 18 H 4.010063 4.961460 4.211788 4.475547 4.509796 19 C 3.695725 3.827542 4.911829 5.203044 5.838123 20 H 4.073351 4.287319 5.312584 5.696886 6.084826 21 H 4.322412 4.193088 5.602707 5.926049 6.500248 22 H 4.039739 4.357058 5.028769 5.094013 6.117897 6 7 8 9 10 6 H 0.000000 7 C 2.260156 0.000000 8 H 2.708421 1.096569 0.000000 9 C 4.563838 3.196692 3.977340 0.000000 10 C 3.406557 1.482031 2.155993 3.087084 0.000000 11 O 5.079301 3.912255 4.832338 1.208997 3.492983 12 O 5.549065 3.961963 4.462905 1.379522 3.899674 13 O 4.536797 2.404891 2.698880 3.381708 1.211304 14 O 3.469621 2.353936 3.231731 3.506229 1.371999 15 C 4.899380 3.698716 4.503900 4.048001 2.403470 16 H 5.120452 4.353577 5.177223 4.901686 3.229791 17 H 5.514280 4.023819 4.621036 4.559294 2.578276 18 H 5.309381 4.053143 4.946445 3.492504 2.828189 19 C 6.899325 5.255329 5.774337 2.418013 4.907868 20 H 7.157178 5.309830 5.800773 2.809128 4.683327 21 H 7.538947 5.891361 6.265913 3.252880 5.694005 22 H 7.157762 5.748493 6.410469 2.619876 5.389239 11 12 13 14 15 11 O 0.000000 12 O 2.261299 0.000000 13 O 3.811267 3.838924 0.000000 14 O 3.476343 4.612445 2.268755 0.000000 15 C 3.667712 5.068031 2.696472 1.455063 0.000000 16 H 4.409772 6.026058 3.683908 2.005211 1.094452 17 H 4.314903 5.361930 2.411370 2.110268 1.095292 18 H 2.869853 4.497031 3.025376 2.068294 1.096769 19 C 2.691405 1.454194 4.631038 5.482926 5.587719 20 H 2.926439 2.075901 4.187210 5.251698 5.138209 21 H 3.707935 2.003962 5.351616 6.410358 6.595805 22 H 2.479126 2.105212 5.269748 5.725023 5.739753 16 17 18 19 20 16 H 0.000000 17 H 1.816459 0.000000 18 H 1.815573 1.809584 0.000000 19 C 6.551698 5.796879 4.824596 0.000000 20 H 6.141954 5.179959 4.392293 1.094847 0.000000 21 H 7.585722 6.741971 5.881692 1.094951 1.814061 22 H 6.598645 6.097702 4.844669 1.095046 1.804544 21 22 21 H 0.000000 22 H 1.816791 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2814224 0.7379290 0.6125817 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0590218893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000401 0.000216 -0.000180 Rot= 1.000000 0.000036 0.000032 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154928346924 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=6.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=2.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.37D-05 Max=5.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=9.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.38D-06 Max=1.47D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.67D-07 Max=3.88D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.16D-08 Max=5.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.51D-09 Max=7.70D-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 0.011774758 -0.004097405 0.012041372 2 1 -0.001539413 0.001715447 -0.001447993 3 6 0.003795943 0.007380313 -0.002349318 4 1 -0.000880579 0.001797412 0.000440542 5 6 0.001467476 -0.000213182 -0.008511268 6 1 0.001238421 -0.001812904 -0.000922733 7 6 -0.026202447 -0.000984918 -0.003704270 8 1 -0.003740162 0.000539325 -0.000167745 9 6 0.005932595 -0.002785025 0.004252588 10 6 0.001962322 -0.002331754 -0.000286559 11 8 0.001362737 0.002035895 0.001368808 12 8 0.001814883 0.000647603 0.000086092 13 8 0.000995701 -0.001488901 0.000270744 14 8 0.000898668 -0.000700516 -0.000181397 15 6 0.000316067 -0.000477108 -0.000272925 16 1 0.000010101 -0.000053736 -0.000038567 17 1 0.000015476 -0.000059211 -0.000033974 18 1 0.000016348 0.000008711 -0.000018265 19 6 0.000610739 0.000661183 -0.000438967 20 1 0.000021018 0.000050746 -0.000022384 21 1 0.000072371 0.000090653 -0.000029931 22 1 0.000056978 0.000077374 -0.000033848 ------------------------------------------------------------------- Cartesian Forces: Max 0.026202447 RMS 0.004387264 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 = 0.000001784 at pt 28 Maximum DWI gradient std dev = 0.004993081 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.70872 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382093 1.278944 0.084921 2 1 0 -0.743748 1.882845 0.929369 3 6 0 0.499604 1.877574 -0.908368 4 1 0 0.259739 2.094746 -1.932412 5 6 0 1.664508 1.976296 -0.206545 6 1 0 2.528503 2.597215 -0.337186 7 6 0 1.409086 1.054433 0.889856 8 1 0 1.627190 1.373837 1.916210 9 6 0 -1.396187 0.270705 -0.375071 10 6 0 1.393052 -0.420529 0.742889 11 8 0 -1.404977 -0.447388 -1.347691 12 8 0 -2.439093 0.273305 0.528652 13 8 0 0.951716 -1.209933 1.548654 14 8 0 1.935433 -0.806702 -0.455860 15 6 0 1.770232 -2.205839 -0.819746 16 1 0 2.563132 -2.359696 -1.558307 17 1 0 1.890555 -2.853771 0.055118 18 1 0 0.772487 -2.315086 -1.261909 19 6 0 -3.489643 -0.713492 0.333112 20 1 0 -3.116938 -1.683247 0.678556 21 1 0 -4.296515 -0.336267 0.969973 22 1 0 -3.783254 -0.758886 -0.720817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099355 0.000000 3 C 1.456836 2.218834 0.000000 4 H 2.268725 3.040013 1.073948 0.000000 5 C 2.181703 2.664344 1.363563 2.228458 0.000000 6 H 3.222978 3.580798 2.227233 2.818601 1.071959 7 C 1.976524 2.307059 2.176770 3.220007 1.455049 8 H 2.720265 2.618070 3.082765 4.147472 2.206907 9 C 1.502173 2.173991 2.541743 2.914538 3.507890 10 C 2.544066 3.147414 2.967520 3.842947 2.592273 11 O 2.465541 3.324486 3.037414 3.094450 4.074088 12 O 2.332264 2.371790 3.643438 4.081443 4.503358 13 O 3.180578 3.580976 3.971658 4.849491 3.706865 14 O 3.164378 4.041105 3.077614 3.661496 2.807247 15 C 4.194596 5.108506 4.277454 4.691977 4.228172 16 H 4.961275 5.926477 4.757628 5.028680 4.629860 17 H 4.716477 5.489936 5.024806 5.576527 4.842428 18 H 4.008000 4.972252 4.216380 4.489889 4.508376 19 C 3.699765 3.825758 4.916196 5.203524 5.838789 20 H 4.075090 4.290915 5.317626 5.700205 6.085876 21 H 4.326075 4.189065 5.606427 5.923945 6.501226 22 H 4.045969 4.352064 5.032790 5.094799 6.117501 6 7 8 9 10 6 H 0.000000 7 C 2.266915 0.000000 8 H 2.717869 1.096809 0.000000 9 C 4.562595 3.175503 3.950655 0.000000 10 C 3.400381 1.482353 2.156676 3.083421 0.000000 11 O 5.075726 3.896285 4.812894 1.209018 3.492880 12 O 5.552229 3.943235 4.435216 1.379991 3.900337 13 O 4.531780 2.402198 2.695780 3.377226 1.211278 14 O 3.457234 2.356230 3.236739 3.502430 1.371242 15 C 4.886427 3.698992 4.507771 4.044405 2.402379 16 H 5.105223 4.356788 5.185318 4.898495 3.228770 17 H 5.502193 4.025253 4.626629 4.555225 2.577054 18 H 5.298058 4.048335 4.943593 3.489404 2.827307 19 C 6.901316 5.237658 5.748488 2.419241 4.908610 20 H 7.157171 5.293811 5.777915 2.808744 4.683867 21 H 7.542868 5.873189 6.237796 3.254146 5.694721 22 H 7.158832 5.730863 6.385556 2.622535 5.389904 11 12 13 14 15 11 O 0.000000 12 O 2.260411 0.000000 13 O 3.811075 3.839008 0.000000 14 O 3.476033 4.612174 2.269002 0.000000 15 C 3.667810 5.067815 2.696501 1.455090 0.000000 16 H 4.409895 6.025806 3.683995 2.005289 1.094456 17 H 4.314984 5.361780 2.411280 2.110356 1.095300 18 H 2.870018 4.496679 3.025352 2.068183 1.096786 19 C 2.691048 1.454531 4.631379 5.482938 5.587707 20 H 2.926403 2.076064 4.187487 5.251826 5.138331 21 H 3.707413 2.004086 5.351832 6.410264 6.595743 22 H 2.479154 2.105555 5.270094 5.725021 5.739745 16 17 18 19 20 16 H 0.000000 17 H 1.816483 0.000000 18 H 1.815558 1.809646 0.000000 19 C 6.551606 5.796947 4.824411 0.000000 20 H 6.142014 5.180134 4.392294 1.094836 0.000000 21 H 7.585593 6.742004 5.881480 1.094958 1.814023 22 H 6.598530 6.097764 4.844514 1.095005 1.804623 21 22 21 H 0.000000 22 H 1.816815 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809464 0.7389029 0.6130445 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1296136419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000393 0.000202 -0.000182 Rot= 1.000000 0.000035 0.000031 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157168213072 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=6.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.85D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.21D-05 Max=5.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=9.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.32D-06 Max=1.35D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=2.55D-07 Max=3.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=4.63D-08 Max=5.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.81D-09 Max=7.20D-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 0.013919400 -0.004531344 0.013834648 2 1 -0.001732303 0.001890931 -0.001684437 3 6 0.003951462 0.008658932 -0.002829729 4 1 -0.001036610 0.002085242 0.000513364 5 6 0.001921165 -0.000542351 -0.009596634 6 1 0.001431351 -0.002128750 -0.001020131 7 6 -0.031281231 -0.001091560 -0.004873284 8 1 -0.004352480 0.000602594 -0.000253120 9 6 0.007132586 -0.003240042 0.005125233 10 6 0.002167172 -0.002725178 -0.000231015 11 8 0.001761531 0.002511519 0.001754442 12 8 0.002275688 0.000800059 0.000138387 13 8 0.001289378 -0.001884597 0.000355829 14 8 0.001102943 -0.000805305 -0.000157934 15 6 0.000410083 -0.000574228 -0.000319022 16 1 0.000013329 -0.000064966 -0.000046200 17 1 0.000020162 -0.000073376 -0.000042027 18 1 0.000021218 0.000014196 -0.000020324 19 6 0.000792255 0.000823998 -0.000540013 20 1 0.000025330 0.000061908 -0.000028288 21 1 0.000092688 0.000114141 -0.000037558 22 1 0.000074883 0.000098176 -0.000042187 ------------------------------------------------------------------- Cartesian Forces: Max 0.031281231 RMS 0.005183803 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 = 0.000001872 at pt 19 Maximum DWI gradient std dev = 0.003769268 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.88589 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374093 1.276394 0.092725 2 1 0 -0.755543 1.895749 0.918493 3 6 0 0.501772 1.882543 -0.909989 4 1 0 0.252626 2.108918 -1.929083 5 6 0 1.665611 1.975896 -0.211969 6 1 0 2.538378 2.582821 -0.343955 7 6 0 1.391017 1.053805 0.886923 8 1 0 1.597646 1.377903 1.914470 9 6 0 -1.392055 0.268853 -0.372101 10 6 0 1.394245 -0.422088 0.742775 11 8 0 -1.404181 -0.446281 -1.346902 12 8 0 -2.438079 0.273658 0.528722 13 8 0 0.952300 -1.210776 1.548818 14 8 0 1.935917 -0.807045 -0.455913 15 6 0 1.770480 -2.206171 -0.819928 16 1 0 2.563229 -2.360145 -1.558625 17 1 0 1.890701 -2.854283 0.054823 18 1 0 0.772643 -2.314976 -1.262043 19 6 0 -3.489164 -0.713004 0.332795 20 1 0 -3.116761 -1.682817 0.678355 21 1 0 -4.295855 -0.335458 0.969709 22 1 0 -3.782712 -0.758188 -0.721116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100454 0.000000 3 C 1.462871 2.219091 0.000000 4 H 2.274551 3.028290 1.073253 0.000000 5 C 2.177735 2.673267 1.360319 2.227712 0.000000 6 H 3.221788 3.593850 2.226779 2.821680 1.071214 7 C 1.948309 2.305990 2.169437 3.215445 1.460553 8 H 2.686412 2.607228 3.071347 4.137192 2.209967 9 C 1.505805 2.171997 2.545565 2.918049 3.505561 10 C 2.536617 3.166202 2.973123 3.853325 2.595285 11 O 2.470064 3.322326 3.040883 3.100481 4.071687 12 O 2.335726 2.369394 3.647071 4.080304 4.504055 13 O 3.172623 3.600630 3.977100 4.858570 3.709995 14 O 3.158776 4.054386 3.081694 3.675124 2.806659 15 C 4.190511 5.121391 4.281974 4.706814 4.227327 16 H 4.957745 5.938266 4.761379 5.044665 4.628224 17 H 4.710969 5.505574 5.029663 5.590397 4.842776 18 H 4.006038 4.981998 4.220957 4.504020 4.506843 19 C 3.703918 3.823783 4.920259 5.203877 5.839405 20 H 4.077024 4.294084 5.322444 5.703399 6.086866 21 H 4.329826 4.185059 5.609815 5.921710 6.502138 22 H 4.052228 4.346890 5.036461 5.095432 6.117080 6 7 8 9 10 6 H 0.000000 7 C 2.273628 0.000000 8 H 2.727138 1.097081 0.000000 9 C 4.561089 3.153852 3.923864 0.000000 10 C 3.394039 1.482920 2.157361 3.079580 0.000000 11 O 5.071994 3.879867 4.793241 1.209050 3.492638 12 O 5.555081 3.924146 4.407577 1.380461 3.900845 13 O 4.526544 2.399772 2.692848 3.372718 1.211218 14 O 3.444805 2.358577 3.241471 3.498568 1.370567 15 C 4.873464 3.699294 4.511362 4.040781 2.401363 16 H 5.090083 4.360028 5.193047 4.895278 3.227853 17 H 5.490046 4.026814 4.632016 4.551124 2.575912 18 H 5.286693 4.043406 4.940468 3.486271 2.826431 19 C 6.903022 5.219659 5.722694 2.420494 4.909216 20 H 7.156911 5.277563 5.755139 2.808396 4.684310 21 H 7.546443 5.854693 6.209794 3.255411 5.695282 22 H 7.159662 5.712844 6.360617 2.625236 5.390438 11 12 13 14 15 11 O 0.000000 12 O 2.259474 0.000000 13 O 3.810859 3.839115 0.000000 14 O 3.475668 4.611861 2.269239 0.000000 15 C 3.667885 5.067580 2.696514 1.455139 0.000000 16 H 4.409994 6.025531 3.684067 2.005397 1.094456 17 H 4.315038 5.361617 2.411169 2.110470 1.095305 18 H 2.870154 4.496287 3.025306 2.068069 1.096806 19 C 2.690665 1.454877 4.631748 5.482920 5.587680 20 H 2.926366 2.076245 4.187814 5.251961 5.138470 21 H 3.706852 2.004201 5.352072 6.410131 6.595664 22 H 2.479174 2.105906 5.270462 5.724984 5.739717 16 17 18 19 20 16 H 0.000000 17 H 1.816503 0.000000 18 H 1.815544 1.809708 0.000000 19 C 6.551489 5.797007 4.824191 0.000000 20 H 6.142080 5.180328 4.392292 1.094821 0.000000 21 H 7.585438 6.742030 5.881231 1.094966 1.813981 22 H 6.598383 6.097812 4.844321 1.094962 1.804702 21 22 21 H 0.000000 22 H 1.816840 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2805189 0.7399026 0.6135192 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2059955274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000384 0.000187 -0.000183 Rot= 1.000000 0.000033 0.000031 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159730330011 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=5.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.70D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.04D-05 Max=4.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=8.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.41D-07 Max=2.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.33D-08 Max=4.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=6.44D-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 0.015573648 -0.004714077 0.015041653 2 1 -0.001832909 0.001958290 -0.001855876 3 6 0.003843927 0.009678153 -0.003232236 4 1 -0.001159632 0.002298579 0.000571630 5 6 0.002328341 -0.000974065 -0.010274853 6 1 0.001567721 -0.002385025 -0.001063434 7 6 -0.035504970 -0.001157507 -0.006027833 8 1 -0.004806864 0.000634956 -0.000347130 9 6 0.008170551 -0.003576712 0.005881770 10 6 0.002204873 -0.003010766 -0.000151402 11 8 0.002181955 0.002952786 0.002145663 12 8 0.002732472 0.000941470 0.000208603 13 8 0.001603529 -0.002283006 0.000451242 14 8 0.001295384 -0.000879323 -0.000105608 15 6 0.000509087 -0.000658382 -0.000354126 16 1 0.000017085 -0.000074634 -0.000052663 17 1 0.000025318 -0.000086602 -0.000049463 18 1 0.000026567 0.000020510 -0.000021410 19 6 0.000986219 0.000985882 -0.000634237 20 1 0.000029407 0.000072271 -0.000034522 21 1 0.000113483 0.000137500 -0.000045314 22 1 0.000094808 0.000119703 -0.000050455 ------------------------------------------------------------------- Cartesian Forces: Max 0.035504970 RMS 0.005824322 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 19 Maximum DWI gradient std dev = 0.002969721 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06307 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366102 1.274038 0.100305 2 1 0 -0.766637 1.907603 0.907690 3 6 0 0.503639 1.887517 -0.911650 4 1 0 0.245512 2.122896 -1.925732 5 6 0 1.666805 1.975298 -0.217157 6 1 0 2.548018 2.568336 -0.350242 7 6 0 1.372667 1.053209 0.883691 8 1 0 1.568470 1.381711 1.912292 9 6 0 -1.387815 0.267027 -0.369049 10 6 0 1.395311 -0.423626 0.742715 11 8 0 -1.403295 -0.445116 -1.346038 12 8 0 -2.436987 0.274030 0.528815 13 8 0 0.952951 -1.211691 1.549005 14 8 0 1.936428 -0.807379 -0.455936 15 6 0 1.770755 -2.206512 -0.820108 16 1 0 2.563342 -2.360606 -1.558950 17 1 0 1.890866 -2.854825 0.054513 18 1 0 0.772818 -2.314837 -1.262170 19 6 0 -3.488629 -0.712480 0.332461 20 1 0 -3.116576 -1.682366 0.678134 21 1 0 -4.295130 -0.334583 0.969421 22 1 0 -3.782094 -0.757422 -0.721437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101682 0.000000 3 C 1.468624 2.219009 0.000000 4 H 2.280232 3.016468 1.072565 0.000000 5 C 2.173765 2.681698 1.357564 2.227349 0.000000 6 H 3.220294 3.606369 2.226697 2.825264 1.070487 7 C 1.919838 2.303734 2.162066 3.210540 1.465821 8 H 2.652821 2.595865 3.060123 4.126742 2.212819 9 C 1.509392 2.169658 2.549118 2.921519 3.503136 10 C 2.529295 3.183688 2.978823 3.863603 2.598057 11 O 2.474504 3.319625 3.044054 3.106331 4.069187 12 O 2.339274 2.366892 3.650419 4.079082 4.504653 13 O 3.165041 3.619153 3.982686 4.867621 3.712925 14 O 3.153307 4.066591 3.085939 3.688632 2.805887 15 C 4.186591 5.133185 4.286611 4.721498 4.226332 16 H 4.954332 5.949007 4.765283 5.060499 4.626472 17 H 4.705690 5.520051 5.034648 5.604130 4.842943 18 H 4.004185 4.990713 4.225529 4.517946 4.505166 19 C 3.708143 3.821644 4.924022 5.204095 5.839925 20 H 4.079132 4.296835 5.327047 5.706468 6.087757 21 H 4.333623 4.181085 5.612873 5.919337 6.502936 22 H 4.058460 4.341589 5.039781 5.095898 6.116580 6 7 8 9 10 6 H 0.000000 7 C 2.280274 0.000000 8 H 2.736175 1.097394 0.000000 9 C 4.559294 3.131725 3.897007 0.000000 10 C 3.387496 1.483721 2.158040 3.075519 0.000000 11 O 5.068074 3.862983 4.773406 1.209089 3.492213 12 O 5.557595 3.904680 4.380029 1.380931 3.901152 13 O 4.521060 2.397618 2.690089 3.368193 1.211128 14 O 3.432297 2.360977 3.245923 3.494637 1.369978 15 C 4.860461 3.699619 4.514673 4.037129 2.400428 16 H 5.075005 4.363294 5.200407 4.892031 3.227049 17 H 5.477805 4.028498 4.637189 4.546990 2.574864 18 H 5.275256 4.038350 4.937078 3.483105 2.825551 19 C 6.904415 5.201318 5.696995 2.421769 4.909645 20 H 7.156371 5.261076 5.732484 2.808084 4.684626 21 H 7.549644 5.835858 6.181948 3.256672 5.695652 22 H 7.160222 5.694417 6.335690 2.627973 5.390797 11 12 13 14 15 11 O 0.000000 12 O 2.258487 0.000000 13 O 3.810618 3.839249 0.000000 14 O 3.475236 4.611501 2.269467 0.000000 15 C 3.667930 5.067324 2.696510 1.455211 0.000000 16 H 4.410062 6.025227 3.684121 2.005536 1.094453 17 H 4.315060 5.361437 2.411033 2.110609 1.095308 18 H 2.870254 4.495854 3.025240 2.067953 1.096828 19 C 2.690253 1.455234 4.632151 5.482866 5.587635 20 H 2.926328 2.076444 4.188198 5.252101 5.138624 21 H 3.706249 2.004305 5.352345 6.409953 6.595566 22 H 2.479183 2.106261 5.270856 5.724900 5.739663 16 17 18 19 20 16 H 0.000000 17 H 1.816519 0.000000 18 H 1.815530 1.809771 0.000000 19 C 6.551344 5.797057 4.823932 0.000000 20 H 6.142151 5.180544 4.392286 1.094803 0.000000 21 H 7.585253 6.742049 5.880944 1.094974 1.813934 22 H 6.598196 6.097842 4.844085 1.094917 1.804782 21 22 21 H 0.000000 22 H 1.816866 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2801425 0.7409323 0.6140087 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2887226482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000373 0.000172 -0.000182 Rot= 1.000000 0.000031 0.000031 -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) = -0.162538560463 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.52D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=5.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.87D-05 Max=4.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.27D-06 Max=7.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=1.13D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.27D-07 Max=2.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.99D-08 Max=4.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.36D-09 Max=5.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016702700 -0.004676824 0.015687727 2 1 -0.001853315 0.001937453 -0.001958308 3 6 0.003548599 0.010462125 -0.003552066 4 1 -0.001250237 0.002444476 0.000615093 5 6 0.002644762 -0.001486301 -0.010612627 6 1 0.001652287 -0.002585307 -0.001060401 7 6 -0.038834595 -0.001209560 -0.007105644 8 1 -0.005108141 0.000639786 -0.000441063 9 6 0.009035714 -0.003800288 0.006512732 10 6 0.002078759 -0.003191453 -0.000064468 11 8 0.002620849 0.003350845 0.002534082 12 8 0.003181060 0.001069111 0.000298887 13 8 0.001935051 -0.002678675 0.000558270 14 8 0.001473442 -0.000924860 -0.000025159 15 6 0.000611991 -0.000727959 -0.000377857 16 1 0.000021472 -0.000082347 -0.000057838 17 1 0.000031044 -0.000098595 -0.000056120 18 1 0.000032507 0.000027276 -0.000021680 19 6 0.001191459 0.001146904 -0.000720564 20 1 0.000033403 0.000081838 -0.000041110 21 1 0.000134418 0.000160452 -0.000053253 22 1 0.000116771 0.000141900 -0.000058632 ------------------------------------------------------------------- Cartesian Forces: Max 0.038834595 RMS 0.006309291 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 = 0.000001788 at pt 29 Maximum DWI gradient std dev = 0.002455893 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24024 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358172 1.271885 0.107628 2 1 0 -0.776998 1.918421 0.897074 3 6 0 0.505222 1.892516 -0.913345 4 1 0 0.238398 2.136704 -1.922363 5 6 0 1.668056 1.974481 -0.222130 6 1 0 2.557429 2.553717 -0.356038 7 6 0 1.354043 1.052624 0.880173 8 1 0 1.539715 1.385251 1.909711 9 6 0 -1.383461 0.265227 -0.365910 10 6 0 1.396222 -0.425137 0.742699 11 8 0 -1.402305 -0.443888 -1.345091 12 8 0 -2.435804 0.274421 0.528938 13 8 0 0.953683 -1.212690 1.549219 14 8 0 1.936968 -0.807706 -0.455926 15 6 0 1.771063 -2.206862 -0.820287 16 1 0 2.563475 -2.361077 -1.559281 17 1 0 1.891055 -2.855398 0.054187 18 1 0 0.773017 -2.314668 -1.262289 19 6 0 -3.488027 -0.711911 0.332108 20 1 0 -3.116379 -1.681891 0.677889 21 1 0 -4.294332 -0.333634 0.969106 22 1 0 -3.781385 -0.756576 -0.721785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103018 0.000000 3 C 1.474116 2.218643 0.000000 4 H 2.285754 3.004647 1.071886 0.000000 5 C 2.169788 2.689618 1.355242 2.227337 0.000000 6 H 3.218511 3.618328 2.226956 2.829342 1.069781 7 C 1.891186 2.300267 2.154675 3.205324 1.470882 8 H 2.619605 2.583963 3.049122 4.116175 2.215493 9 C 1.512883 2.167020 2.552426 2.924961 3.500567 10 C 2.522122 3.199841 2.984607 3.873777 2.600568 11 O 2.478807 3.316447 3.046941 3.112010 4.066530 12 O 2.342860 2.364296 3.653498 4.077785 4.505105 13 O 3.157889 3.636538 3.988439 4.876675 3.715651 14 O 3.148009 4.077743 3.090360 3.702044 2.804913 15 C 4.182863 5.143919 4.291376 4.736053 4.225166 16 H 4.951062 5.958736 4.769349 5.076204 4.624587 17 H 4.700675 5.533382 5.039776 5.617749 4.842913 18 H 4.002452 4.998443 4.230115 4.531692 4.503312 19 C 3.712388 3.819360 4.927497 5.204180 5.840297 20 H 4.081384 4.299185 5.331454 5.709423 6.088506 21 H 4.337417 4.177149 5.615610 5.916824 6.503576 22 H 4.064599 4.336203 5.042756 5.096187 6.115941 6 7 8 9 10 6 H 0.000000 7 C 2.286840 0.000000 8 H 2.744936 1.097754 0.000000 9 C 4.557181 3.109123 3.870124 0.000000 10 C 3.380710 1.484741 2.158706 3.071197 0.000000 11 O 5.063927 3.845621 4.753416 1.209130 3.491557 12 O 5.559744 3.884831 4.352612 1.381399 3.901218 13 O 4.515288 2.395737 2.687505 3.363659 1.211014 14 O 3.419665 2.363427 3.250094 3.490636 1.369477 15 C 4.847371 3.699961 4.517708 4.033448 2.399578 16 H 5.059943 4.366579 5.207395 4.888753 3.226368 17 H 5.465424 4.030294 4.642145 4.542823 2.573922 18 H 5.263705 4.033161 4.933438 3.479907 2.824657 19 C 6.905462 5.182625 5.671429 2.423061 4.909858 20 H 7.155521 5.244346 5.709987 2.807809 4.684784 21 H 7.552445 5.816679 6.154299 3.257924 5.695790 22 H 7.160473 5.675570 6.310808 2.630736 5.390935 11 12 13 14 15 11 O 0.000000 12 O 2.257449 0.000000 13 O 3.810350 3.839414 0.000000 14 O 3.474726 4.611084 2.269685 0.000000 15 C 3.667936 5.067041 2.696487 1.455308 0.000000 16 H 4.410090 6.024890 3.684154 2.005708 1.094446 17 H 4.315041 5.361238 2.410867 2.110774 1.095309 18 H 2.870313 4.495377 3.025156 2.067834 1.096852 19 C 2.689809 1.455598 4.632594 5.482768 5.587568 20 H 2.926286 2.076662 4.188648 5.252243 5.138795 21 H 3.705602 2.004396 5.352656 6.409723 6.595447 22 H 2.479175 2.106621 5.271278 5.724759 5.739574 16 17 18 19 20 16 H 0.000000 17 H 1.816529 0.000000 18 H 1.815516 1.809836 0.000000 19 C 6.551166 5.797094 4.823632 0.000000 20 H 6.142228 5.180784 4.392277 1.094782 0.000000 21 H 7.585036 6.742060 5.880615 1.094982 1.813884 22 H 6.597960 6.097849 4.843798 1.094872 1.804862 21 22 21 H 0.000000 22 H 1.816894 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798184 0.7419953 0.6145157 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3782037876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000361 0.000157 -0.000180 Rot= 1.000000 0.000028 0.000030 -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) = -0.165519546615 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.52D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=5.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=3.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.89D-06 Max=6.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.12D-07 Max=2.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.63D-08 Max=3.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.67D-09 Max=5.00D-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 0.017287685 -0.004451749 0.015814837 2 1 -0.001809519 0.001850221 -0.001993907 3 6 0.003132194 0.011040234 -0.003790807 4 1 -0.001309890 0.002532250 0.000644294 5 6 0.002840905 -0.002056148 -0.010676267 6 1 0.001690802 -0.002734886 -0.001020054 7 6 -0.041253257 -0.001272581 -0.008050722 8 1 -0.005266757 0.000621037 -0.000527429 9 6 0.009721135 -0.003919376 0.007012474 10 6 0.001801378 -0.003276804 0.000016083 11 8 0.003074497 0.003697478 0.002910832 12 8 0.003616730 0.001180481 0.000410977 13 8 0.002279446 -0.003065769 0.000677152 14 8 0.001634356 -0.000944878 0.000081778 15 6 0.000717630 -0.000781737 -0.000390167 16 1 0.000026591 -0.000087745 -0.000061639 17 1 0.000037438 -0.000109103 -0.000061862 18 1 0.000039120 0.000034098 -0.000021327 19 6 0.001406264 0.001306930 -0.000798095 20 1 0.000037437 0.000090650 -0.000048045 21 1 0.000155123 0.000182703 -0.000061423 22 1 0.000140694 0.000164693 -0.000066682 ------------------------------------------------------------------- Cartesian Forces: Max 0.041253257 RMS 0.006642430 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 = 0.000001709 at pt 29 Maximum DWI gradient std dev = 0.002085339 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41742 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350367 1.269945 0.114657 2 1 0 -0.786627 1.928245 0.886739 3 6 0 0.506541 1.897565 -0.915075 4 1 0 0.231283 2.150384 -1.918980 5 6 0 1.669327 1.973425 -0.226908 6 1 0 2.566615 2.538905 -0.361344 7 6 0 1.335160 1.052027 0.876385 8 1 0 1.511424 1.388511 1.906766 9 6 0 -1.378986 0.263457 -0.362681 10 6 0 1.396946 -0.426617 0.742718 11 8 0 -1.401193 -0.442595 -1.344052 12 8 0 -2.434517 0.274835 0.529099 13 8 0 0.954508 -1.213784 1.549468 14 8 0 1.937541 -0.808024 -0.455876 15 6 0 1.771408 -2.207220 -0.820462 16 1 0 2.563632 -2.361554 -1.559617 17 1 0 1.891274 -2.856003 0.053843 18 1 0 0.773246 -2.314469 -1.262400 19 6 0 -3.487347 -0.711289 0.331735 20 1 0 -3.116168 -1.681386 0.677614 21 1 0 -4.293451 -0.332601 0.968757 22 1 0 -3.780568 -0.755635 -0.722162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104442 0.000000 3 C 1.479374 2.218053 0.000000 4 H 2.291106 2.992916 1.071218 0.000000 5 C 2.165806 2.697029 1.353292 2.227643 0.000000 6 H 3.216461 3.629718 2.227519 2.833894 1.069096 7 C 1.862449 2.295614 2.147295 3.199843 1.475770 8 H 2.586885 2.571537 3.038374 4.105550 2.218023 9 C 1.516221 2.164129 2.555516 2.928399 3.497804 10 C 2.515132 3.214671 2.990472 3.883856 2.602800 11 O 2.482914 3.312854 3.049561 3.117541 4.063651 12 O 2.346421 2.361612 3.656326 4.076428 4.505363 13 O 3.151236 3.652821 3.994389 4.885777 3.718169 14 O 3.142927 4.087894 3.094970 3.715396 2.803716 15 C 4.179361 5.153654 4.296290 4.750521 4.223804 16 H 4.947966 5.967517 4.773589 5.091815 4.622546 17 H 4.695967 5.545620 5.045067 5.631298 4.842671 18 H 4.000852 5.005260 4.234737 4.545298 4.501249 19 C 3.716593 3.816944 4.930700 5.204142 5.840468 20 H 4.083740 4.301154 5.335688 5.712284 6.089069 21 H 4.341146 4.173243 5.618041 5.914173 6.504006 22 H 4.070568 4.330757 5.045393 5.096299 6.115096 6 7 8 9 10 6 H 0.000000 7 C 2.293308 0.000000 8 H 2.753390 1.098169 0.000000 9 C 4.554715 3.086051 3.843254 0.000000 10 C 3.373633 1.485959 2.159352 3.066579 0.000000 11 O 5.059502 3.827776 4.733297 1.209170 3.490623 12 O 5.561495 3.864596 4.325354 1.381864 3.900998 13 O 4.509187 2.394125 2.685098 3.359129 1.210880 14 O 3.406847 2.365919 3.253986 3.486561 1.369066 15 C 4.834134 3.700310 4.520470 4.029739 2.398812 16 H 5.044835 4.369872 5.214014 4.885445 3.225814 17 H 5.452844 4.032188 4.646882 4.538626 2.573096 18 H 5.251982 4.027834 4.929562 3.476679 2.823736 19 C 6.906126 5.163575 5.646024 2.424362 4.909814 20 H 7.154321 5.227368 5.687678 2.807567 4.684750 21 H 7.554814 5.797153 6.126879 3.259159 5.695661 22 H 7.160371 5.656294 6.286000 2.633509 5.390805 11 12 13 14 15 11 O 0.000000 12 O 2.256360 0.000000 13 O 3.810056 3.839614 0.000000 14 O 3.474125 4.610603 2.269891 0.000000 15 C 3.667894 5.066727 2.696444 1.455429 0.000000 16 H 4.410069 6.024514 3.684164 2.005913 1.094435 17 H 4.314973 5.361015 2.410666 2.110965 1.095307 18 H 2.870325 4.494854 3.025057 2.067713 1.096877 19 C 2.689330 1.455968 4.633082 5.482618 5.587475 20 H 2.926239 2.076898 4.189175 5.252384 5.138981 21 H 3.704907 2.004472 5.353016 6.409436 6.595302 22 H 2.479146 2.106982 5.271731 5.724546 5.739442 16 17 18 19 20 16 H 0.000000 17 H 1.816535 0.000000 18 H 1.815499 1.809901 0.000000 19 C 6.550949 5.797119 4.823288 0.000000 20 H 6.142309 5.181051 4.392265 1.094758 0.000000 21 H 7.584781 6.742065 5.880245 1.094991 1.813830 22 H 6.597664 6.097829 4.843453 1.094826 1.804942 21 22 21 H 0.000000 22 H 1.816924 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795461 0.7430949 0.6150423 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4747251660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000348 0.000142 -0.000177 Rot= 1.000000 0.000025 0.000030 -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) = -0.168603662774 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.52D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=4.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=3.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.56D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.98D-07 Max=1.77D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.28D-08 Max=3.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.04D-09 Max=4.69D-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 0.017319010 -0.004066392 0.015468907 2 1 -0.001718446 0.001717403 -0.001969020 3 6 0.002646190 0.011440654 -0.003952903 4 1 -0.001340345 0.002571623 0.000660140 5 6 0.002901489 -0.002662977 -0.010523048 6 1 0.001689032 -0.002839308 -0.000951481 7 6 -0.042752563 -0.001365992 -0.008814882 8 1 -0.005295861 0.000582736 -0.000600172 9 6 0.010221520 -0.003943140 0.007377503 10 6 0.001390373 -0.003280325 0.000080091 11 8 0.003538823 0.003984540 0.003266663 12 8 0.004034105 0.001273038 0.000546264 13 8 0.002631237 -0.003438743 0.000807356 14 8 0.001775312 -0.000942646 0.000212697 15 6 0.000824868 -0.000818819 -0.000391290 16 1 0.000032535 -0.000090516 -0.000064003 17 1 0.000044588 -0.000117911 -0.000066584 18 1 0.000046462 0.000040577 -0.000020546 19 6 0.001628454 0.001465652 -0.000865993 20 1 0.000041594 0.000098679 -0.000055299 21 1 0.000175204 0.000203917 -0.000069849 22 1 0.000166419 0.000187949 -0.000074551 ------------------------------------------------------------------- Cartesian Forces: Max 0.042752563 RMS 0.006828227 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 = 0.000001638 at pt 29 Maximum DWI gradient std dev = 0.001807210 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59459 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342761 1.268234 0.121355 2 1 0 -0.795554 1.937138 0.876759 3 6 0 0.507615 1.902696 -0.916842 4 1 0 0.224166 2.164000 -1.915581 5 6 0 1.670583 1.972107 -0.231519 6 1 0 2.575586 2.523824 -0.366167 7 6 0 1.316040 1.051389 0.872349 8 1 0 1.483628 1.391481 1.903498 9 6 0 -1.374384 0.261718 -0.359359 10 6 0 1.397454 -0.428066 0.742760 11 8 0 -1.399939 -0.441233 -1.342913 12 8 0 -2.433111 0.275270 0.529306 13 8 0 0.955441 -1.214985 1.549760 14 8 0 1.938151 -0.808335 -0.455780 15 6 0 1.771797 -2.207588 -0.820633 16 1 0 2.563822 -2.362032 -1.559958 17 1 0 1.891530 -2.856643 0.053482 18 1 0 0.773514 -2.314240 -1.262506 19 6 0 -3.486576 -0.710605 0.331338 20 1 0 -3.115936 -1.680847 0.677303 21 1 0 -4.292477 -0.331471 0.968366 22 1 0 -3.779619 -0.754582 -0.722577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105933 0.000000 3 C 1.484430 2.217305 0.000000 4 H 2.296282 2.981352 1.070563 0.000000 5 C 2.161830 2.703948 1.351658 2.228231 0.000000 6 H 3.214176 3.640556 2.228350 2.838896 1.068434 7 C 1.833749 2.289847 2.139971 3.194158 1.480522 8 H 2.554784 2.558633 3.027913 4.094924 2.220445 9 C 1.519345 2.161033 2.558421 2.931871 3.494796 10 C 2.508371 3.228223 2.996421 3.893865 2.604736 11 O 2.486762 3.308908 3.051934 3.122964 4.060482 12 O 2.349886 2.358839 3.658924 4.075033 4.505376 13 O 3.145162 3.668077 4.000575 4.894986 3.720476 14 O 3.138118 4.097124 3.099790 3.728745 2.802275 15 C 4.176127 5.162478 4.301376 4.764961 4.222221 16 H 4.945085 5.975437 4.778021 5.107389 4.620324 17 H 4.691618 5.556846 5.050550 5.644836 4.842197 18 H 3.999407 5.011251 4.239426 4.558829 4.498938 19 C 3.720682 3.814397 4.933645 5.203999 5.840380 20 H 4.086155 4.302763 5.339775 5.715083 6.089401 21 H 4.344737 4.169346 5.620177 5.911395 6.504174 22 H 4.076273 4.325260 5.047697 5.096241 6.113974 6 7 8 9 10 6 H 0.000000 7 C 2.299661 0.000000 8 H 2.761513 1.098643 0.000000 9 C 4.551860 3.062526 3.816427 0.000000 10 C 3.366209 1.487350 2.159974 3.061626 0.000000 11 O 5.054740 3.809442 4.713065 1.209202 3.489357 12 O 5.562815 3.843979 4.298275 1.382321 3.900445 13 O 4.502704 2.392775 2.682868 3.354619 1.210730 14 O 3.393765 2.368443 3.257603 3.482412 1.368743 15 C 4.820671 3.700653 4.522967 4.026003 2.398130 16 H 5.029599 4.373159 5.220269 4.882106 3.225391 17 H 5.439988 4.034161 4.651398 4.534402 2.572393 18 H 5.240014 4.022362 4.925465 3.473427 2.822773 19 C 6.906363 5.144166 5.620799 2.425660 4.909465 20 H 7.152728 5.210142 5.665575 2.807353 4.684489 21 H 7.556717 5.777282 6.099706 3.260367 5.695221 22 H 7.159861 5.636583 6.261280 2.636276 5.390354 11 12 13 14 15 11 O 0.000000 12 O 2.255221 0.000000 13 O 3.809732 3.839853 0.000000 14 O 3.473415 4.610046 2.270082 0.000000 15 C 3.667792 5.066377 2.696379 1.455575 0.000000 16 H 4.409986 6.024095 3.684148 2.006152 1.094420 17 H 4.314846 5.360766 2.410425 2.111182 1.095302 18 H 2.870282 4.494284 3.024945 2.067592 1.096903 19 C 2.688815 1.456341 4.633623 5.482405 5.587350 20 H 2.926185 2.077149 4.189787 5.252519 5.139184 21 H 3.704164 2.004532 5.353433 6.409080 6.595131 22 H 2.479089 2.107342 5.272217 5.724243 5.739257 16 17 18 19 20 16 H 0.000000 17 H 1.816536 0.000000 18 H 1.815479 1.809968 0.000000 19 C 6.550688 5.797129 4.822898 0.000000 20 H 6.142393 5.181348 4.392251 1.094730 0.000000 21 H 7.584486 6.742065 5.879831 1.095000 1.813775 22 H 6.597298 6.097775 4.843044 1.094780 1.805022 21 22 21 H 0.000000 22 H 1.816957 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793242 0.7442345 0.6155907 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5784715856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000334 0.000128 -0.000172 Rot= 1.000000 0.000022 0.000029 -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) = -0.171725000301 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=4.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=3.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.24D-06 Max=6.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.65D-07 Max=9.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.85D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.94D-08 Max=2.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.56D-09 Max=4.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016793437 -0.003541294 0.014693601 2 1 -0.001596102 0.001557358 -0.001892481 3 6 0.002126239 0.011687107 -0.004042841 4 1 -0.001343245 0.002571660 0.000663655 5 6 0.002822683 -0.003289591 -0.010198636 6 1 0.001652226 -0.002903480 -0.000863245 7 6 -0.043325723 -0.001502423 -0.009357772 8 1 -0.005209391 0.000528714 -0.000654736 9 6 0.010531490 -0.003879709 0.007604943 10 6 0.000865985 -0.003217492 0.000120941 11 8 0.004009369 0.004203457 0.003591943 12 8 0.004426955 0.001343935 0.000705797 13 8 0.002984195 -0.003792689 0.000947741 14 8 0.001893409 -0.000921549 0.000364303 15 6 0.000932665 -0.000838594 -0.000381723 16 1 0.000039400 -0.000090402 -0.000064881 17 1 0.000052571 -0.000124837 -0.000070203 18 1 0.000054558 0.000046313 -0.000019532 19 6 0.001855420 0.001622366 -0.000923335 20 1 0.000045890 0.000105930 -0.000062828 21 1 0.000194231 0.000223718 -0.000078539 22 1 0.000193738 0.000211502 -0.000082172 ------------------------------------------------------------------- Cartesian Forces: Max 0.043325723 RMS 0.006871034 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 = 0.000001583 at pt 29 Maximum DWI gradient std dev = 0.001609148 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.77177 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335449 1.266776 0.127675 2 1 0 -0.803833 1.945184 0.867187 3 6 0 0.508458 1.907946 -0.918647 4 1 0 0.217047 2.177638 -1.912164 5 6 0 1.671786 1.970496 -0.235986 6 1 0 2.584351 2.508376 -0.370524 7 6 0 1.296715 1.050677 0.868091 8 1 0 1.456345 1.394148 1.899953 9 6 0 -1.369650 0.260011 -0.355939 10 6 0 1.397710 -0.429486 0.742815 11 8 0 -1.398517 -0.439799 -1.341661 12 8 0 -2.431566 0.275729 0.529573 13 8 0 0.956498 -1.216312 1.550102 14 8 0 1.938801 -0.808638 -0.455630 15 6 0 1.772238 -2.207963 -0.820800 16 1 0 2.564052 -2.362506 -1.560302 17 1 0 1.891833 -2.857320 0.053102 18 1 0 0.773828 -2.313981 -1.262607 19 6 0 -3.485696 -0.709847 0.330914 20 1 0 -3.115680 -1.680267 0.676949 21 1 0 -4.291397 -0.330232 0.967926 22 1 0 -3.778514 -0.753394 -0.723034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107474 0.000000 3 C 1.489318 2.216461 0.000000 4 H 2.301274 2.970021 1.069921 0.000000 5 C 2.157884 2.710410 1.350285 2.229069 0.000000 6 H 3.211698 3.650878 2.229413 2.844322 1.067797 7 C 1.805235 2.283078 2.132766 3.188345 1.485171 8 H 2.523434 2.545320 3.017778 4.084355 2.222798 9 C 1.522179 2.157775 2.561175 2.935428 3.491487 10 C 2.501908 3.240574 3.002468 3.903842 2.606354 11 O 2.490273 3.304664 3.054080 3.128338 4.056945 12 O 2.353169 2.355966 3.661314 4.073634 4.505088 13 O 3.139770 3.682417 4.007049 4.904383 3.722565 14 O 3.133656 4.105536 3.104850 3.742162 2.800559 15 C 4.173219 5.170500 4.306671 4.779455 4.220381 16 H 4.942475 5.982603 4.782671 5.123002 4.617884 17 H 4.687698 5.567171 5.056261 5.658443 4.841467 18 H 3.998149 5.016525 4.244219 4.572371 4.496334 19 C 3.724567 3.811714 4.936346 5.203775 5.839969 20 H 4.088575 4.304036 5.343742 5.717868 6.089446 21 H 4.348101 4.165425 5.622029 5.908502 6.504022 22 H 4.081603 4.319705 5.049666 5.096027 6.112492 6 7 8 9 10 6 H 0.000000 7 C 2.305876 0.000000 8 H 2.769291 1.099178 0.000000 9 C 4.548569 3.038569 3.789665 0.000000 10 C 3.358374 1.488884 2.160566 3.056297 0.000000 11 O 5.049562 3.790620 4.692724 1.209221 3.487698 12 O 5.563660 3.822986 4.271376 1.382768 3.899508 13 O 4.495777 2.391678 2.680810 3.350148 1.210568 14 O 3.380320 2.370984 3.260951 3.478189 1.368505 15 C 4.806883 3.700974 4.525205 4.022244 2.397528 16 H 5.014127 4.376420 5.226167 4.878739 3.225099 17 H 5.426761 4.036188 4.655694 4.530159 2.571817 18 H 5.227708 4.016741 4.921162 3.470156 2.821749 19 C 6.906116 5.124398 5.595752 2.426941 4.908760 20 H 7.150684 5.192670 5.643685 2.807162 4.683961 21 H 7.558112 5.757071 6.072783 3.261535 5.694424 22 H 7.158873 5.616431 6.236645 2.639010 5.389520 11 12 13 14 15 11 O 0.000000 12 O 2.254039 0.000000 13 O 3.809378 3.840136 0.000000 14 O 3.472576 4.609402 2.270259 0.000000 15 C 3.667613 5.065985 2.696289 1.455747 0.000000 16 H 4.409825 6.023625 3.684100 2.006425 1.094402 17 H 4.314646 5.360485 2.410138 2.111424 1.095295 18 H 2.870172 4.493669 3.024826 2.067469 1.096930 19 C 2.688262 1.456713 4.634222 5.482114 5.587188 20 H 2.926123 2.077415 4.190500 5.252642 5.139402 21 H 3.703370 2.004573 5.353921 6.408646 6.594928 22 H 2.478997 2.107697 5.272739 5.723831 5.739004 16 17 18 19 20 16 H 0.000000 17 H 1.816532 0.000000 18 H 1.815455 1.810039 0.000000 19 C 6.550376 5.797123 4.822458 0.000000 20 H 6.142482 5.181681 4.392237 1.094700 0.000000 21 H 7.584144 6.742063 5.879374 1.095009 1.813718 22 H 6.596847 6.097681 4.842560 1.094735 1.805102 21 22 21 H 0.000000 22 H 1.816992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791500 0.7454179 0.6161630 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6895422671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000320 0.000115 -0.000167 Rot= 1.000000 0.000018 0.000029 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) = -0.174821085188 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=3.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.94D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=9.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.73D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.64D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=4.04D-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 0.015714962 -0.002889884 0.013529355 2 1 -0.001456648 0.001385538 -0.001774362 3 6 0.001594521 0.011797602 -0.004063496 4 1 -0.001319908 0.002540283 0.000655879 5 6 0.002609176 -0.003921942 -0.009737632 6 1 0.001584844 -0.002931274 -0.000763212 7 6 -0.042966768 -0.001687278 -0.009647039 8 1 -0.005020965 0.000462512 -0.000687958 9 6 0.010644285 -0.003735312 0.007691225 10 6 0.000250102 -0.003104644 0.000135202 11 8 0.004481104 0.004344679 0.003876518 12 8 0.004787974 0.001389839 0.000890306 13 8 0.003331231 -0.004123404 0.001096716 14 8 0.001985498 -0.000885083 0.000532589 15 6 0.001040082 -0.000840679 -0.000362215 16 1 0.000047280 -0.000087199 -0.000064243 17 1 0.000061460 -0.000129714 -0.000072650 18 1 0.000063426 0.000050906 -0.000018467 19 6 0.002083927 0.001775898 -0.000969023 20 1 0.000050284 0.000112347 -0.000070575 21 1 0.000211722 0.000241667 -0.000087471 22 1 0.000222412 0.000235142 -0.000089446 ------------------------------------------------------------------- Cartesian Forces: Max 0.042966768 RMS 0.006775375 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= -0.0005504239 Current lowest Hessian eigenvalue = 0.0000386395 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001544 at pt 29 Maximum DWI gradient std dev = 0.001487062 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94894 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328551 1.265606 0.133556 2 1 0 -0.811546 1.952485 0.858053 3 6 0 0.509076 1.913363 -0.920498 4 1 0 0.209926 2.191416 -1.908721 5 6 0 1.672897 1.968549 -0.240337 6 1 0 2.592921 2.492438 -0.374440 7 6 0 1.277225 1.049851 0.863643 8 1 0 1.429581 1.396497 1.896176 9 6 0 -1.364779 0.258342 -0.352418 10 6 0 1.397674 -0.430885 0.742873 11 8 0 -1.396893 -0.438292 -1.340285 12 8 0 -2.429861 0.276211 0.529916 13 8 0 0.957703 -1.217785 1.550506 14 8 0 1.939496 -0.808936 -0.455415 15 6 0 1.772740 -2.208345 -0.820960 16 1 0 2.564334 -2.362966 -1.560647 17 1 0 1.892196 -2.858036 0.052701 18 1 0 0.774202 -2.313694 -1.262705 19 6 0 -3.484687 -0.708997 0.330461 20 1 0 -3.115393 -1.679639 0.676542 21 1 0 -4.290197 -0.328866 0.967423 22 1 0 -3.777218 -0.752045 -0.723543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109046 0.000000 3 C 1.494068 2.215585 0.000000 4 H 2.306074 2.958975 1.069294 0.000000 5 C 2.154001 2.716464 1.349127 2.230126 0.000000 6 H 3.209077 3.660736 2.230676 2.850140 1.067187 7 C 1.777103 2.275466 2.125762 3.182499 1.489743 8 H 2.492988 2.531693 3.008011 4.073904 2.225114 9 C 1.524638 2.154397 2.563815 2.939141 3.487814 10 C 2.495837 3.251826 3.008639 3.913843 2.607630 11 O 2.493358 3.300172 3.056015 3.133744 4.052947 12 O 2.356164 2.352979 3.663512 4.072276 4.504434 13 O 3.135192 3.695990 4.013878 4.914069 3.724426 14 O 3.129640 4.113255 3.110195 3.755745 2.798527 15 C 4.170715 5.177849 4.312219 4.794112 4.218238 16 H 4.940208 5.989140 4.787575 5.138754 4.615182 17 H 4.684301 5.576730 5.062251 5.672228 4.840443 18 H 3.997124 5.021204 4.249166 4.586040 4.493383 19 C 3.728140 3.808874 4.938807 5.203508 5.839156 20 H 4.090940 4.304994 5.347614 5.720699 6.089143 21 H 4.351129 4.161435 5.623599 5.905518 6.503484 22 H 4.086421 4.314062 5.051288 5.095677 6.110554 6 7 8 9 10 6 H 0.000000 7 C 2.311918 0.000000 8 H 2.776715 1.099773 0.000000 9 C 4.544784 3.014213 3.762980 0.000000 10 C 3.350049 1.490528 2.161123 3.050548 0.000000 11 O 5.043873 3.771310 4.672268 1.209220 3.485571 12 O 5.563979 3.801629 4.244644 1.383196 3.898123 13 O 4.488331 2.390826 2.678923 3.345742 1.210395 14 O 3.366392 2.373521 3.264035 3.473891 1.368352 15 C 4.792645 3.701251 4.527192 4.018470 2.397000 16 H 4.998286 4.379630 5.231717 4.875347 3.224940 17 H 5.413044 4.038242 4.659771 4.525905 2.571371 18 H 5.214946 4.010963 4.916662 3.466876 2.820644 19 C 6.905316 5.104276 5.570871 2.428184 4.907635 20 H 7.148121 5.174960 5.622002 2.806987 4.683114 21 H 7.558947 5.736534 6.046100 3.262647 5.693216 22 H 7.157319 5.595836 6.212078 2.641680 5.388230 11 12 13 14 15 11 O 0.000000 12 O 2.252818 0.000000 13 O 3.808990 3.840471 0.000000 14 O 3.471579 4.608655 2.270417 0.000000 15 C 3.667336 5.065544 2.696172 1.455945 0.000000 16 H 4.409563 6.023097 3.684017 2.006732 1.094380 17 H 4.314356 5.360169 2.409797 2.111689 1.095286 18 H 2.869983 4.493008 3.024706 2.067347 1.096957 19 C 2.687668 1.457078 4.634890 5.481728 5.586980 20 H 2.926051 2.077692 4.191328 5.252746 5.139638 21 H 3.702527 2.004590 5.354495 6.408121 6.594692 22 H 2.478862 2.108041 5.273299 5.723281 5.738669 16 17 18 19 20 16 H 0.000000 17 H 1.816523 0.000000 18 H 1.815426 1.810114 0.000000 19 C 6.550005 5.797102 4.821967 0.000000 20 H 6.142577 5.182059 4.392226 1.094667 0.000000 21 H 7.583753 6.742062 5.878873 1.095019 1.813660 22 H 6.596294 6.097540 4.841990 1.094692 1.805181 21 22 21 H 0.000000 22 H 1.817029 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2790194 0.7466494 0.6167615 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8079492848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000305 0.000104 -0.000162 Rot= 1.000000 0.000015 0.000029 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) = -0.177832869367 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.55D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.64D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=2.39D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.56D-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 0.014100050 -0.002119853 0.012016436 2 1 -0.001311969 0.001214536 -0.001625149 3 6 0.001063264 0.011784396 -0.004015229 4 1 -0.001271243 0.002484097 0.000637847 5 6 0.002271598 -0.004548035 -0.009165830 6 1 0.001490565 -0.002925341 -0.000658628 7 6 -0.041675364 -0.001918574 -0.009659335 8 1 -0.004743457 0.000387417 -0.000698033 9 6 0.010551043 -0.003513899 0.007631210 10 6 -0.000433780 -0.002958295 0.000122324 11 8 0.004947987 0.004397142 0.004109383 12 8 0.005108484 0.001406779 0.001100140 13 8 0.003664167 -0.004427320 0.001252221 14 8 0.002047970 -0.000836911 0.000712914 15 6 0.001146278 -0.000824900 -0.000333792 16 1 0.000056274 -0.000080761 -0.000062068 17 1 0.000071319 -0.000132392 -0.000073882 18 1 0.000073066 0.000053916 -0.000017533 19 6 0.002309868 0.001924358 -0.001001693 20 1 0.000054667 0.000117826 -0.000078449 21 1 0.000227113 0.000257242 -0.000096595 22 1 0.000252100 0.000258573 -0.000096260 ------------------------------------------------------------------- Cartesian Forces: Max 0.041675364 RMS 0.006547289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001510 at pt 29 Maximum DWI gradient std dev = 0.001443229 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12611 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322216 1.264781 0.138921 2 1 0 -0.818794 1.959159 0.849371 3 6 0 0.509466 1.919008 -0.922397 4 1 0 0.202810 2.205481 -1.905243 5 6 0 1.673874 1.966209 -0.244598 6 1 0 2.601305 2.475858 -0.377949 7 6 0 1.257634 1.048866 0.859041 8 1 0 1.403343 1.398508 1.892214 9 6 0 -1.359769 0.256717 -0.348791 10 6 0 1.397295 -0.432277 0.742922 11 8 0 -1.395023 -0.436711 -1.338770 12 8 0 -2.427966 0.276717 0.530355 13 8 0 0.959083 -1.219435 1.550987 14 8 0 1.940241 -0.809228 -0.455123 15 6 0 1.773317 -2.208734 -0.821112 16 1 0 2.564686 -2.363403 -1.560993 17 1 0 1.892635 -2.858796 0.052277 18 1 0 0.774651 -2.313382 -1.262803 19 6 0 -3.483522 -0.708036 0.329974 20 1 0 -3.115067 -1.678952 0.676070 21 1 0 -4.288859 -0.327353 0.966844 22 1 0 -3.775686 -0.750496 -0.724113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110625 0.000000 3 C 1.498701 2.214735 0.000000 4 H 2.310665 2.948262 1.068686 0.000000 5 C 2.150224 2.722170 1.348142 2.231373 0.000000 6 H 3.206374 3.670200 2.232105 2.856310 1.066608 7 C 1.749605 2.267218 2.119062 3.176740 1.494253 8 H 2.463630 2.517884 2.998662 4.063639 2.227428 9 C 1.526622 2.150943 2.566375 2.943107 3.483707 10 C 2.490290 3.262108 3.014975 3.923944 2.608530 11 O 2.495909 3.295481 3.057754 3.139290 4.048378 12 O 2.358745 2.349855 3.665531 4.071026 4.503335 13 O 3.131611 3.708984 4.021145 4.924177 3.726040 14 O 3.126198 4.120430 3.115884 3.769613 2.796126 15 C 4.168720 5.184677 4.318082 4.809067 4.215733 16 H 4.938383 5.995192 4.792784 5.154771 4.612155 17 H 4.681556 5.585686 5.068586 5.686325 4.839077 18 H 3.996398 5.025430 4.254330 4.599983 4.490015 19 C 3.731269 3.805848 4.941027 5.203251 5.837847 20 H 4.093178 4.305665 5.351416 5.723661 6.088413 21 H 4.353688 4.157317 5.624882 5.902476 6.502477 22 H 4.090554 4.308283 5.052534 5.095223 6.108038 6 7 8 9 10 6 H 0.000000 7 C 2.317737 0.000000 8 H 2.783781 1.100421 0.000000 9 C 4.540435 2.989508 3.736386 0.000000 10 C 3.341144 1.492238 2.161639 3.044331 0.000000 11 O 5.037546 3.751520 4.651681 1.209191 3.482886 12 O 5.563704 3.779933 4.218057 1.383598 3.896214 13 O 4.480276 2.390211 2.677205 3.341445 1.210213 14 O 3.351829 2.376025 3.266856 3.469526 1.368281 15 C 4.777799 3.701459 4.528930 4.014693 2.396537 16 H 4.981905 4.382753 5.236919 4.871941 3.224914 17 H 5.398689 4.040287 4.663626 4.521660 2.571059 18 H 5.201581 4.005022 4.911976 3.463607 2.819428 19 C 6.903872 5.083815 5.546131 2.429361 4.906011 20 H 7.144949 5.157032 5.600517 2.806817 4.681888 21 H 7.559154 5.715696 6.019640 3.263679 5.691528 22 H 7.155083 5.574800 6.187546 2.644239 5.386389 11 12 13 14 15 11 O 0.000000 12 O 2.251573 0.000000 13 O 3.808564 3.840867 0.000000 14 O 3.470387 4.607785 2.270554 0.000000 15 C 3.666935 5.065048 2.696023 1.456169 0.000000 16 H 4.409174 6.022503 3.683889 2.007072 1.094355 17 H 4.313954 5.359813 2.409389 2.111977 1.095274 18 H 2.869694 4.492303 3.024591 2.067226 1.096985 19 C 2.687034 1.457426 4.635638 5.481224 5.586720 20 H 2.925968 2.077975 4.192294 5.252823 5.139894 21 H 3.701635 2.004581 5.355177 6.407486 6.594418 22 H 2.478674 2.108366 5.273900 5.722554 5.738231 16 17 18 19 20 16 H 0.000000 17 H 1.816510 0.000000 18 H 1.815391 1.810194 0.000000 19 C 6.549566 5.797064 4.821422 0.000000 20 H 6.142679 5.182492 4.392224 1.094632 0.000000 21 H 7.583306 6.742070 5.878330 1.095030 1.813603 22 H 6.595616 6.097342 4.841319 1.094652 1.805259 21 22 21 H 0.000000 22 H 1.817067 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789266 0.7479342 0.6173883 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9335815349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000290 0.000094 -0.000157 Rot= 1.000000 0.000011 0.000029 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) = -0.180705466646 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=2.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.10D-07 Max=8.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.55D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.25D-08 Max=1.80D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=3.42D-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 0.011987803 -0.001235903 0.010201747 2 1 -0.001171510 0.001054364 -0.001455251 3 6 0.000538347 0.011654576 -0.003895792 4 1 -0.001197840 0.002408408 0.000610621 5 6 0.001825255 -0.005156144 -0.008503159 6 1 0.001372431 -0.002887133 -0.000556285 7 6 -0.039467820 -0.002186475 -0.009383174 8 1 -0.004389120 0.000306580 -0.000684559 9 6 0.010240853 -0.003217030 0.007417754 10 6 -0.001159712 -0.002794883 0.000084465 11 8 0.005402253 0.004347848 0.004278330 12 8 0.005378061 0.001390073 0.001334984 13 8 0.003973280 -0.004701200 0.001411585 14 8 0.002076408 -0.000781020 0.000899932 15 6 0.001250498 -0.000791353 -0.000297805 16 1 0.000066486 -0.000070998 -0.000058358 17 1 0.000082203 -0.000132741 -0.000073876 18 1 0.000083476 0.000054866 -0.000016921 19 6 0.002527724 0.002064789 -0.001019642 20 1 0.000058857 0.000122184 -0.000086326 21 1 0.000239732 0.000269815 -0.000105812 22 1 0.000282334 0.000281378 -0.000102456 ------------------------------------------------------------------- Cartesian Forces: Max 0.039467820 RMS 0.006196701 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 = 0.000001467 at pt 29 Maximum DWI gradient std dev = 0.001483504 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 2.30326 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316638 1.264385 0.143662 2 1 0 -0.825701 1.965345 0.841137 3 6 0 0.509612 1.924951 -0.924350 4 1 0 0.195720 2.220018 -1.901717 5 6 0 1.674666 1.963397 -0.248793 6 1 0 2.609498 2.458455 -0.381101 7 6 0 1.238033 1.047669 0.854331 8 1 0 1.377652 1.400150 1.888118 9 6 0 -1.354627 0.255151 -0.345062 10 6 0 1.396510 -0.433681 0.742949 11 8 0 -1.392850 -0.435061 -1.337098 12 8 0 -2.425846 0.277245 0.530922 13 8 0 0.960672 -1.221300 1.551563 14 8 0 1.941042 -0.809519 -0.454738 15 6 0 1.773987 -2.209128 -0.821254 16 1 0 2.565129 -2.363799 -1.561336 17 1 0 1.893176 -2.859604 0.051828 18 1 0 0.775198 -2.313049 -1.262907 19 6 0 -3.482166 -0.706939 0.329448 20 1 0 -3.114693 -1.678194 0.675517 21 1 0 -4.287359 -0.325668 0.966168 22 1 0 -3.773862 -0.748703 -0.724760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112187 0.000000 3 C 1.503225 2.213963 0.000000 4 H 2.315021 2.937925 1.068101 0.000000 5 C 2.146609 2.727597 1.347296 2.232778 0.000000 6 H 3.203661 3.679350 2.233667 2.862770 1.066066 7 C 1.723084 2.258606 2.112800 3.171217 1.498695 8 H 2.435605 2.504073 2.989797 4.053640 2.229765 9 C 1.528015 2.147462 2.568890 2.947449 3.479079 10 C 2.485448 3.271574 3.021526 3.934244 2.609005 11 O 2.497800 3.290640 3.059310 3.145123 4.043101 12 O 2.360758 2.346568 3.667378 4.069976 4.501696 13 O 3.129271 3.721631 4.028957 4.934872 3.727380 14 O 3.123505 4.127230 3.121995 3.783913 2.793284 15 C 4.167382 5.191161 4.324336 4.824486 4.212784 16 H 4.937137 6.000924 4.798362 5.171203 4.608722 17 H 4.679637 5.594232 5.075346 5.700900 4.837299 18 H 3.996070 5.029367 4.259789 4.614388 4.486141 19 C 3.733793 3.802596 4.942989 5.203078 5.835922 20 H 4.095212 4.306076 5.355167 5.726869 6.087159 21 H 4.355619 4.153005 5.625857 5.899430 6.500900 22 H 4.093786 4.302295 5.053356 5.094714 6.104793 6 7 8 9 10 6 H 0.000000 7 C 2.323257 0.000000 8 H 2.790485 1.101114 0.000000 9 C 4.535431 2.964543 3.709914 0.000000 10 C 3.331558 1.493962 2.162107 3.037600 0.000000 11 O 5.030423 3.731273 4.630950 1.209127 3.479530 12 O 5.562747 3.757946 4.191598 1.383960 3.893685 13 O 4.471511 2.389829 2.675657 3.337320 1.210023 14 O 3.336452 2.378452 3.269407 3.465110 1.368292 15 C 4.762157 3.701562 4.530416 4.010943 2.396129 16 H 4.964782 4.385743 5.241769 4.868543 3.225020 17 H 5.383520 4.042278 4.667251 4.517460 2.570880 18 H 5.187435 3.998917 4.907113 3.460382 2.818068 19 C 6.901664 5.063046 5.521513 2.430433 4.903788 20 H 7.141055 5.138923 5.579226 2.806641 4.680205 21 H 7.558645 5.694605 5.993395 3.264596 5.689276 22 H 7.152010 5.553339 6.163018 2.646618 5.383879 11 12 13 14 15 11 O 0.000000 12 O 2.250324 0.000000 13 O 3.808097 3.841334 0.000000 14 O 3.468950 4.606766 2.270668 0.000000 15 C 3.666370 5.064487 2.695840 1.456416 0.000000 16 H 4.408618 6.021834 3.683711 2.007443 1.094325 17 H 4.313408 5.359413 2.408903 2.112285 1.095261 18 H 2.869281 4.491561 3.024493 2.067107 1.097012 19 C 2.686361 1.457745 4.636480 5.480571 5.586398 20 H 2.925875 2.078258 4.193425 5.252859 5.140176 21 H 3.700700 2.004538 5.355994 6.406720 6.594105 22 H 2.478416 2.108661 5.274543 5.721602 5.737664 16 17 18 19 20 16 H 0.000000 17 H 1.816491 0.000000 18 H 1.815348 1.810283 0.000000 19 C 6.549048 5.797012 4.820823 0.000000 20 H 6.142796 5.182998 4.392241 1.094594 0.000000 21 H 7.582799 6.742096 5.877749 1.095041 1.813546 22 H 6.594785 6.097074 4.840530 1.094616 1.805335 21 22 21 H 0.000000 22 H 1.817106 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788627 0.7492781 0.6180457 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0661043012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000274 0.000087 -0.000152 Rot= 1.000000 0.000007 0.000029 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) = -0.183390091398 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=7.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.49D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-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 0.009455757 -0.000244254 0.008149545 2 1 -0.001042176 0.000912739 -0.001274762 3 6 0.000022965 0.011411185 -0.003701170 4 1 -0.001100284 0.002317285 0.000575407 5 6 0.001290218 -0.005732302 -0.007767254 6 1 0.001233236 -0.002817052 -0.000462698 7 6 -0.036395842 -0.002472418 -0.008824416 8 1 -0.003970303 0.000223227 -0.000648701 9 6 0.009702372 -0.002844115 0.007042114 10 6 -0.001897857 -0.002630603 0.000026584 11 8 0.005833307 0.004181978 0.004369857 12 8 0.005584226 0.001334474 0.001593191 13 8 0.004246710 -0.004941617 0.001571169 14 8 0.002065269 -0.000721881 0.001087395 15 6 0.001352049 -0.000740617 -0.000256056 16 1 0.000078017 -0.000057899 -0.000053150 17 1 0.000094155 -0.000130669 -0.000072648 18 1 0.000094644 0.000053231 -0.000016838 19 6 0.002729807 0.002192599 -0.001020792 20 1 0.000062571 0.000125161 -0.000094018 21 1 0.000248754 0.000278614 -0.000114942 22 1 0.000312403 0.000302931 -0.000107817 ------------------------------------------------------------------- Cartesian Forces: Max 0.036395842 RMS 0.005740845 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 = 0.000001394 at pt 29 Maximum DWI gradient std dev = 0.001609634 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 2.48040 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312057 1.264542 0.147642 2 1 0 -0.832413 1.971206 0.833335 3 6 0 0.509480 1.931274 -0.926351 4 1 0 0.188703 2.235249 -1.898130 5 6 0 1.675212 1.960013 -0.252942 6 1 0 2.617475 2.440027 -0.383965 7 6 0 1.218568 1.046204 0.849572 8 1 0 1.352577 1.401384 1.883944 9 6 0 -1.349380 0.253673 -0.341248 10 6 0 1.395242 -0.435126 0.742942 11 8 0 -1.390301 -0.433356 -1.335251 12 8 0 -2.423459 0.277788 0.531654 13 8 0 0.962514 -1.223432 1.552260 14 8 0 1.941902 -0.809813 -0.454240 15 6 0 1.774776 -2.209526 -0.821386 16 1 0 2.565694 -2.364134 -1.561670 17 1 0 1.893851 -2.860465 0.051349 18 1 0 0.775873 -2.312707 -1.263021 19 6 0 -3.480579 -0.705673 0.328877 20 1 0 -3.114263 -1.677352 0.674863 21 1 0 -4.285676 -0.323784 0.965368 22 1 0 -3.771670 -0.746606 -0.725499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113696 0.000000 3 C 1.507619 2.213315 0.000000 4 H 2.319098 2.928019 1.067546 0.000000 5 C 2.143219 2.732820 1.346565 2.234302 0.000000 6 H 3.201021 3.688270 2.235320 2.869418 1.065571 7 C 1.697997 2.249981 2.107144 3.166120 1.503032 8 H 2.409249 2.490514 2.981502 4.044010 2.232138 9 C 1.528694 2.144020 2.571391 2.952326 3.473838 10 C 2.481557 3.280404 3.028359 3.944857 2.608995 11 O 2.498888 3.285716 3.060693 3.151435 4.036952 12 O 2.362025 2.343097 3.669049 4.069262 4.499397 13 O 3.128497 3.734211 4.037440 4.946357 3.728406 14 O 3.121785 4.133853 3.128622 3.798806 2.789906 15 C 4.166898 5.197505 4.331076 4.840561 4.209287 16 H 4.936647 6.006526 4.804391 5.188219 4.604777 17 H 4.678780 5.602594 5.082631 5.716143 4.835018 18 H 3.996282 5.033211 4.265640 4.629475 4.481652 19 C 3.735521 3.799071 4.944659 5.203097 5.833230 20 H 4.096957 4.306267 5.358879 5.730474 6.085254 21 H 4.356730 4.148426 5.626491 5.896468 6.498629 22 H 4.095853 4.296010 5.053675 5.094220 6.100625 6 7 8 9 10 6 H 0.000000 7 C 2.328368 0.000000 8 H 2.796812 1.101833 0.000000 9 C 4.529670 2.939475 3.683652 0.000000 10 C 3.321186 1.495634 2.162515 3.030324 0.000000 11 O 5.022305 3.710627 4.610084 1.209019 3.475363 12 O 5.560994 3.735759 4.165286 1.384263 3.890420 13 O 4.461927 2.389682 2.674289 3.333476 1.209825 14 O 3.320059 2.380743 3.271666 3.460680 1.368383 15 C 4.745505 3.701520 4.531637 4.007273 2.395760 16 H 4.946678 4.388535 5.246240 4.865198 3.225255 17 H 5.367340 4.044160 4.670625 4.513372 2.570833 18 H 5.172303 3.992658 4.902086 3.457264 2.816526 19 C 6.898538 5.042041 5.497028 2.431341 4.900844 20 H 7.136298 5.120714 5.558161 2.806448 4.677969 21 H 7.557304 5.673357 5.967401 3.265353 5.686361 22 H 7.147899 5.531501 6.138483 2.648716 5.380551 11 12 13 14 15 11 O 0.000000 12 O 2.249105 0.000000 13 O 3.807582 3.841889 0.000000 14 O 3.467201 4.605566 2.270754 0.000000 15 C 3.665591 5.063855 2.695616 1.456683 0.000000 16 H 4.407842 6.021080 3.683470 2.007843 1.094292 17 H 4.312676 5.358963 2.408319 2.112605 1.095247 18 H 2.868709 4.490796 3.024428 2.066989 1.097040 19 C 2.685654 1.458018 4.637435 5.479728 5.586004 20 H 2.925770 2.078531 4.194756 5.252838 5.140494 21 H 3.699736 2.004457 5.356986 6.405797 6.593754 22 H 2.478072 2.108907 5.275230 5.720358 5.736933 16 17 18 19 20 16 H 0.000000 17 H 1.816466 0.000000 18 H 1.815295 1.810381 0.000000 19 C 6.548441 5.796951 4.820174 0.000000 20 H 6.142936 5.183602 4.392292 1.094556 0.000000 21 H 7.582231 6.742161 5.877143 1.095053 1.813491 22 H 6.593768 6.096722 4.839603 1.094587 1.805405 21 22 21 H 0.000000 22 H 1.817144 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788146 0.7506864 0.6187348 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2047479987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000256 0.000082 -0.000148 Rot= 1.000000 0.000002 0.000029 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) = -0.185847661196 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=9.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=5.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.43D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.05D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=3.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006640294 0.000840145 0.005955575 2 1 -0.000928113 0.000795172 -0.001093303 3 6 -0.000478497 0.011055305 -0.003427598 4 1 -0.000979886 0.002213682 0.000533693 5 6 0.000693081 -0.006257074 -0.006978002 6 1 0.001076243 -0.002714867 -0.000384108 7 6 -0.032574270 -0.002748178 -0.008014413 8 1 -0.003500938 0.000140921 -0.000593649 9 6 0.008928570 -0.002393270 0.006496157 10 6 -0.002612702 -0.002481004 -0.000043316 11 8 0.006226214 0.003884414 0.004369932 12 8 0.005712497 0.001234824 0.001870411 13 8 0.004469876 -0.005144194 0.001725837 14 8 0.002007692 -0.000664583 0.001267832 15 6 0.001450268 -0.000674183 -0.000210977 16 1 0.000090946 -0.000041582 -0.000046537 17 1 0.000107181 -0.000126173 -0.000070283 18 1 0.000106537 0.000048437 -0.000017521 19 6 0.002905206 0.002300800 -0.001002798 20 1 0.000065415 0.000126389 -0.000101230 21 1 0.000253199 0.000282729 -0.000123676 22 1 0.000341186 0.000322290 -0.000112026 ------------------------------------------------------------------- Cartesian Forces: Max 0.032574270 RMS 0.005208321 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 = 0.000001268 at pt 29 Maximum DWI gradient std dev = 0.001810679 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 2.65751 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308759 1.265420 0.150690 2 1 0 -0.839080 1.976932 0.825948 3 6 0 0.509021 1.938059 -0.928384 4 1 0 0.181858 2.251408 -1.894474 5 6 0 1.675435 1.955934 -0.257056 6 1 0 2.625168 2.420391 -0.386647 7 6 0 1.199465 1.044412 0.844842 8 1 0 1.328292 1.402159 1.879756 9 6 0 -1.344093 0.252335 -0.337396 10 6 0 1.393399 -0.436648 0.742890 11 8 0 -1.387290 -0.431631 -1.333218 12 8 0 -2.420760 0.278335 0.532603 13 8 0 0.964655 -1.225893 1.553108 14 8 0 1.942822 -0.810114 -0.453603 15 6 0 1.775716 -2.209923 -0.821503 16 1 0 2.566427 -2.364373 -1.561988 17 1 0 1.894704 -2.861381 0.050837 18 1 0 0.776716 -2.312376 -1.263158 19 6 0 -3.478711 -0.704203 0.328260 20 1 0 -3.113767 -1.676414 0.674084 21 1 0 -4.283787 -0.321674 0.964415 22 1 0 -3.769024 -0.744137 -0.726349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115107 0.000000 3 C 1.511823 2.212820 0.000000 4 H 2.322837 2.918621 1.067029 0.000000 5 C 2.140116 2.737906 1.345929 2.235893 0.000000 6 H 3.198534 3.697034 2.237008 2.876084 1.065132 7 C 1.674943 2.241789 2.102296 3.161679 1.507182 8 H 2.385017 2.477575 2.973894 4.034891 2.234534 9 C 1.528556 2.140710 2.573900 2.957923 3.467889 10 C 2.478928 3.288804 3.035542 3.955903 2.608426 11 O 2.499038 3.280809 3.061914 3.158470 4.029749 12 O 2.362359 2.339443 3.670529 4.069071 4.496300 13 O 3.129697 3.747040 4.046727 4.958852 3.729065 14 O 3.121318 4.140514 3.135866 3.814449 2.785884 15 C 4.167519 5.203942 4.338398 4.857482 4.205119 16 H 4.937141 6.012208 4.810956 5.205973 4.600192 17 H 4.679285 5.611029 5.090542 5.732250 4.832122 18 H 3.997230 5.037194 4.271994 4.645486 4.476428 19 C 3.736247 3.795238 4.945980 5.203456 5.829593 20 H 4.098341 4.306297 5.362547 5.734668 6.082552 21 H 4.356818 4.143521 5.626730 5.893724 6.495523 22 H 4.096455 4.289337 5.053381 5.093846 6.095306 6 7 8 9 10 6 H 0.000000 7 C 2.332919 0.000000 8 H 2.802725 1.102555 0.000000 9 C 4.523044 2.914577 3.657799 0.000000 10 C 3.309952 1.497179 2.162849 3.022511 0.000000 11 O 5.012967 3.689708 4.589158 1.208858 3.470227 12 O 5.558311 3.713543 4.139226 1.384481 3.886288 13 O 4.451442 2.389783 2.673124 3.330087 1.209621 14 O 3.302460 2.382814 3.273586 3.456314 1.368553 15 C 4.727629 3.701280 4.532564 4.003784 2.395412 16 H 4.927356 4.391040 5.250271 4.861991 3.225613 17 H 5.349961 4.045865 4.673708 4.509519 2.570909 18 H 5.155980 3.986277 4.896929 3.454361 2.814761 19 C 6.894311 5.020941 5.472768 2.432008 4.897036 20 H 7.130522 5.102551 5.537431 2.806227 4.675072 21 H 7.554995 5.652128 5.941791 3.265885 5.682670 22 H 7.142501 5.509395 6.114000 2.650383 5.376227 11 12 13 14 15 11 O 0.000000 12 O 2.247977 0.000000 13 O 3.807016 3.842547 0.000000 14 O 3.465056 4.604147 2.270808 0.000000 15 C 3.664530 5.063146 2.695350 1.456963 0.000000 16 H 4.406779 6.020237 3.683155 2.008264 1.094256 17 H 4.311702 5.358465 2.407619 2.112930 1.095232 18 H 2.867932 4.490033 3.024420 2.066875 1.097067 19 C 2.684930 1.458218 4.638526 5.478645 5.585531 20 H 2.925658 2.078778 4.196329 5.252737 5.140862 21 H 3.698771 2.004331 5.358201 6.404686 6.593374 22 H 2.477621 2.109081 5.275958 5.718734 5.736003 16 17 18 19 20 16 H 0.000000 17 H 1.816434 0.000000 18 H 1.815232 1.810493 0.000000 19 C 6.547740 5.796894 4.819491 0.000000 20 H 6.143119 5.184339 4.392404 1.094519 0.000000 21 H 7.581607 6.742292 5.876536 1.095066 1.813439 22 H 6.592526 6.096274 4.838522 1.094567 1.805468 21 22 21 H 0.000000 22 H 1.817179 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787620 0.7521617 0.6194541 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3479183390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000236 0.000080 -0.000145 Rot= 1.000000 -0.000003 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) = -0.188053896654 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=4.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.99D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=3.46D-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 0.003754576 0.001983173 0.003761096 2 1 -0.000830403 0.000704651 -0.000919792 3 6 -0.000955781 0.010589785 -0.003075744 4 1 -0.000839980 0.002099573 0.000487534 5 6 0.000070004 -0.006701806 -0.006163409 6 1 0.000906370 -0.002580647 -0.000326045 7 6 -0.028214841 -0.002976869 -0.007019385 8 1 -0.002998879 0.000063818 -0.000525073 9 6 0.007926928 -0.001863708 0.005778278 10 6 -0.003261996 -0.002359730 -0.000113757 11 8 0.006560081 0.003444460 0.004266841 12 8 0.005747750 0.001087761 0.002157028 13 8 0.004625507 -0.005302503 0.001868186 14 8 0.001895921 -0.000614684 0.001432166 15 6 0.001544482 -0.000595278 -0.000165861 16 1 0.000105279 -0.000022406 -0.000038727 17 1 0.000121206 -0.000119437 -0.000066977 18 1 0.000119065 0.000039937 -0.000019227 19 6 0.003038882 0.002379266 -0.000963471 20 1 0.000066877 0.000125415 -0.000107510 21 1 0.000252014 0.000281176 -0.000131501 22 1 0.000366937 0.000338051 -0.000114648 ------------------------------------------------------------------- Cartesian Forces: Max 0.028214841 RMS 0.004641847 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 = 0.000001081 at pt 33 Maximum DWI gradient std dev = 0.002049426 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 2.83457 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307026 1.267231 0.152633 2 1 0 -0.845837 1.982728 0.818971 3 6 0 0.508172 1.945367 -0.930411 4 1 0 0.175349 2.268689 -1.890751 5 6 0 1.675253 1.951043 -0.261130 6 1 0 2.632447 2.399456 -0.389295 7 6 0 1.181053 1.042252 0.840234 8 1 0 1.305128 1.402422 1.875628 9 6 0 -1.338894 0.251226 -0.333606 10 6 0 1.390891 -0.438296 0.742784 11 8 0 -1.383726 -0.429951 -1.331002 12 8 0 -2.417716 0.278863 0.533828 13 8 0 0.967138 -1.228750 1.554138 14 8 0 1.943786 -0.810432 -0.452802 15 6 0 1.776845 -2.210314 -0.821606 16 1 0 2.567383 -2.364472 -1.562279 17 1 0 1.895791 -2.862354 0.050288 18 1 0 0.777779 -2.312091 -1.263332 19 6 0 -3.476525 -0.702500 0.327598 20 1 0 -3.113202 -1.675373 0.673156 21 1 0 -4.281689 -0.319328 0.963278 22 1 0 -3.765834 -0.741232 -0.727325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116360 0.000000 3 C 1.515719 2.212481 0.000000 4 H 2.326161 2.909843 1.066565 0.000000 5 C 2.137341 2.742903 1.345380 2.237470 0.000000 6 H 3.196267 3.705675 2.238649 2.882499 1.064764 7 C 1.654626 2.234554 2.098469 3.158143 1.511006 8 H 2.363478 2.465752 2.967117 4.026466 2.236898 9 C 1.527562 2.137671 2.576421 2.964421 3.461172 10 C 2.477906 3.296986 3.043127 3.967469 2.607229 11 O 2.498176 3.276084 3.062987 3.166496 4.021332 12 O 2.361608 2.335651 3.671792 4.069641 4.492276 13 O 3.133309 3.760444 4.056927 4.972551 3.729304 14 O 3.122400 4.147426 3.143808 3.830933 2.781113 15 C 4.169529 5.210715 4.346384 4.875380 4.200160 16 H 4.938867 6.018186 4.818124 5.224548 4.594840 17 H 4.681490 5.619806 5.099161 5.749361 4.828500 18 H 3.999162 5.041585 4.278957 4.662630 4.470366 19 C 3.735796 3.791097 4.946877 5.204346 5.824835 20 H 4.099327 4.306264 5.366147 5.739670 6.078905 21 H 4.355716 4.138280 5.626515 5.891392 6.491449 22 H 4.095315 4.282216 5.052345 5.093732 6.088605 6 7 8 9 10 6 H 0.000000 7 C 2.336727 0.000000 8 H 2.808154 1.103249 0.000000 9 C 4.515478 2.890286 3.632743 0.000000 10 C 3.297863 1.498516 2.163084 3.014262 0.000000 11 O 5.002200 3.668752 4.568370 1.208640 3.463980 12 O 5.554568 3.691583 4.113683 1.384581 3.881168 13 O 4.440052 2.390160 2.672201 3.327414 1.209413 14 O 3.283544 2.384563 3.275086 3.452146 1.368796 15 C 4.708389 3.700793 4.533150 4.000643 2.395062 16 H 4.906642 4.393148 5.253758 4.859064 3.226081 17 H 5.331279 4.047321 4.676437 4.506100 2.571095 18 H 5.138327 3.979853 4.891704 3.451852 2.812741 19 C 6.888803 4.999998 5.448973 2.432334 4.892231 20 H 7.123589 5.084685 5.517282 2.805979 4.671409 21 H 7.551590 5.631215 5.916869 3.266111 5.678110 22 H 7.135558 5.487235 6.089769 2.651420 5.370736 11 12 13 14 15 11 O 0.000000 12 O 2.247030 0.000000 13 O 3.806399 3.843327 0.000000 14 O 3.462418 4.602467 2.270823 0.000000 15 C 3.663111 5.062366 2.695042 1.457243 0.000000 16 H 4.405351 6.019310 3.682757 2.008695 1.094217 17 H 4.310427 5.357929 2.406787 2.113241 1.095219 18 H 2.866903 4.489322 3.024503 2.066764 1.097093 19 C 2.684221 1.458314 4.639771 5.477266 5.584986 20 H 2.925544 2.078978 4.198187 5.252526 5.141306 21 H 3.697857 2.004159 5.359696 6.403359 6.592986 22 H 2.477046 2.109153 5.276720 5.716635 5.734839 16 17 18 19 20 16 H 0.000000 17 H 1.816396 0.000000 18 H 1.815157 1.810619 0.000000 19 C 6.546954 5.796866 4.818811 0.000000 20 H 6.143376 5.185258 4.392622 1.094485 0.000000 21 H 7.580952 6.742536 5.875977 1.095080 1.813392 22 H 6.591031 6.095723 4.837284 1.094561 1.805519 21 22 21 H 0.000000 22 H 1.817209 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2786741 0.7536986 0.6201969 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4926706608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000210 0.000081 -0.000144 Rot= 1.000000 -0.000008 0.000030 0.000015 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) = -0.190004740873 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=4.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.90D-07 Max=6.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.36D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.39D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082505 0.003119748 0.001753550 2 1 -0.000746898 0.000640864 -0.000761689 3 6 -0.001388245 0.010025263 -0.002656752 4 1 -0.000687745 0.001976302 0.000439763 5 6 -0.000530768 -0.007027071 -0.005365215 6 1 0.000731706 -0.002416496 -0.000292165 7 6 -0.023647309 -0.003118800 -0.005944068 8 1 -0.002488525 -0.000003268 -0.000451171 9 6 0.006736532 -0.001260597 0.004904587 10 6 -0.003798837 -0.002275838 -0.000170438 11 8 0.006807963 0.002865993 0.004057919 12 8 0.005678136 0.000895061 0.002434656 13 8 0.004695444 -0.005407236 0.001988296 14 8 0.001723126 -0.000577434 0.001569834 15 6 0.001633947 -0.000509905 -0.000124924 16 1 0.000120865 -0.000001095 -0.000030104 17 1 0.000135996 -0.000110969 -0.000063098 18 1 0.000132042 0.000027363 -0.000022196 19 6 0.003112177 0.002414850 -0.000901818 20 1 0.000066385 0.000121781 -0.000112210 21 1 0.000244366 0.000273169 -0.000137629 22 1 0.000387137 0.000348316 -0.000115127 ------------------------------------------------------------------- Cartesian Forces: Max 0.023647309 RMS 0.004094773 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 = 0.000000833 at pt 33 Maximum DWI gradient std dev = 0.002249608 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.01157 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307035 1.270176 0.153367 2 1 0 -0.852751 1.988795 0.812423 3 6 0 0.506878 1.953200 -0.932365 4 1 0 0.169404 2.287148 -1.886981 5 6 0 1.674592 1.945275 -0.265145 6 1 0 2.639121 2.377331 -0.392105 7 6 0 1.163732 1.039721 0.835851 8 1 0 1.283591 1.402143 1.871629 9 6 0 -1.333984 0.250476 -0.330045 10 6 0 1.387663 -0.440116 0.742626 11 8 0 -1.379553 -0.428424 -1.328633 12 8 0 -2.414326 0.279336 0.535382 13 8 0 0.969976 -1.232047 1.555376 14 8 0 1.944760 -0.810775 -0.451817 15 6 0 1.778200 -2.210691 -0.821693 16 1 0 2.568625 -2.364374 -1.562525 17 1 0 1.897174 -2.863375 0.049702 18 1 0 0.779114 -2.311906 -1.263565 19 6 0 -3.474008 -0.700553 0.326902 20 1 0 -3.112574 -1.674239 0.672066 21 1 0 -4.279406 -0.316766 0.961937 22 1 0 -3.762048 -0.737862 -0.728431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117396 0.000000 3 C 1.519141 2.212271 0.000000 4 H 2.329001 2.901827 1.066163 0.000000 5 C 2.134890 2.747819 1.344917 2.238933 0.000000 6 H 3.194240 3.714165 2.240140 2.888302 1.064476 7 C 1.637696 2.228788 2.095826 3.155721 1.514330 8 H 2.345193 2.455613 2.961305 4.018930 2.239124 9 C 1.525812 2.135082 2.578921 2.971912 3.453707 10 C 2.478775 3.305138 3.051121 3.979567 2.605383 11 O 2.496370 3.271787 3.063949 3.175744 4.011640 12 O 2.359740 2.331848 3.672810 4.071217 4.487253 13 O 3.139667 3.774671 4.068060 4.987532 3.729096 14 O 3.125250 4.154752 3.152457 3.848208 2.775545 15 C 4.173174 5.218038 4.355053 4.894242 4.194345 16 H 4.942030 6.024639 4.825904 5.243871 4.588634 17 H 4.685673 5.629155 5.108500 5.767479 4.824084 18 H 4.002341 5.046657 4.286599 4.680992 4.463442 19 C 3.734114 3.786728 4.947283 5.205966 5.818849 20 H 4.099960 4.306311 5.369631 5.745667 6.074224 21 H 4.353378 4.132787 5.625801 5.889704 6.486344 22 H 4.092298 4.274681 5.050459 5.094040 6.080371 6 7 8 9 10 6 H 0.000000 7 C 2.339626 0.000000 8 H 2.812996 1.103880 0.000000 9 C 4.506988 2.867196 3.609073 0.000000 10 C 3.285083 1.499585 2.163192 3.005812 0.000000 11 O 4.989899 3.648115 4.548076 1.208371 3.456550 12 O 5.549698 3.670281 4.089112 1.384533 3.875007 13 O 4.427905 2.390856 2.671579 3.325796 1.209206 14 O 3.263392 2.385882 3.276058 3.448368 1.369102 15 C 4.687822 3.700027 4.533342 3.998093 2.394692 16 H 4.884528 4.394746 5.256556 4.856625 3.226633 17 H 5.311373 4.048472 4.678734 4.503405 2.571367 18 H 5.119377 3.973523 4.886523 3.449992 2.810469 19 C 6.881910 4.979580 5.426072 2.432228 4.886358 20 H 7.115453 5.067464 5.498121 2.805732 4.666922 21 H 7.547027 5.611035 5.893142 3.265959 5.672652 22 H 7.126887 5.465354 6.066169 2.651606 5.363971 11 12 13 14 15 11 O 0.000000 12 O 2.246382 0.000000 13 O 3.805733 3.844238 0.000000 14 O 3.459198 4.600492 2.270792 0.000000 15 C 3.661265 5.061536 2.694703 1.457502 0.000000 16 H 4.403489 6.018323 3.682274 2.009116 1.094177 17 H 4.308797 5.357382 2.405822 2.113517 1.095209 18 H 2.865586 4.488742 3.024724 2.066654 1.097118 19 C 2.683578 1.458277 4.641188 5.475545 5.584395 20 H 2.925442 2.079107 4.200355 5.252171 5.141863 21 H 3.697070 2.003949 5.361522 6.401796 6.592638 22 H 2.476344 2.109092 5.277504 5.713973 5.733434 16 17 18 19 20 16 H 0.000000 17 H 1.816349 0.000000 18 H 1.815070 1.810759 0.000000 19 C 6.546117 5.796916 4.818204 0.000000 20 H 6.143753 5.186420 4.393008 1.094457 0.000000 21 H 7.580313 6.742962 5.875549 1.095093 1.813355 22 H 6.589285 6.095088 4.835922 1.094571 1.805550 21 22 21 H 0.000000 22 H 1.817230 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785095 0.7552792 0.6209479 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6344093974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000177 0.000087 -0.000145 Rot= 1.000000 -0.000012 0.000031 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) = -0.191718406021 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=4.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.34D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.91D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.31D-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 -0.001084441 0.004151317 0.000130901 2 1 -0.000672894 0.000599240 -0.000623619 3 6 -0.001744596 0.009386535 -0.002197744 4 1 -0.000535320 0.001845231 0.000393951 5 6 -0.001052300 -0.007188883 -0.004638239 6 1 0.000564151 -0.002228784 -0.000282287 7 6 -0.019284759 -0.003145862 -0.004915999 8 1 -0.002001012 -0.000055567 -0.000381373 9 6 0.005444577 -0.000602704 0.003922704 10 6 -0.004180979 -0.002229378 -0.000199011 11 8 0.006941332 0.002181828 0.003759532 12 8 0.005502097 0.000667950 0.002673927 13 8 0.004665811 -0.005446813 0.002075006 14 8 0.001487211 -0.000556047 0.001670168 15 6 0.001717837 -0.000427326 -0.000092765 16 1 0.000137300 0.000021160 -0.000021248 17 1 0.000151104 -0.000101687 -0.000059184 18 1 0.000145137 0.000010797 -0.000026556 19 6 0.003107252 0.002394161 -0.000819696 20 1 0.000063519 0.000115237 -0.000114538 21 1 0.000230234 0.000258638 -0.000141030 22 1 0.000398739 0.000350956 -0.000112901 ------------------------------------------------------------------- Cartesian Forces: Max 0.019284759 RMS 0.003615764 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 = 0.000000553 at pt 33 Maximum DWI gradient std dev = 0.002324967 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17695 NET REACTION COORDINATE UP TO THIS POINT = 3.18853 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308736 1.274370 0.152944 2 1 0 -0.859784 1.995271 0.806361 3 6 0 0.505126 1.961477 -0.934161 4 1 0 0.164244 2.306622 -1.883197 5 6 0 1.673431 1.938674 -0.269080 6 1 0 2.644995 2.354372 -0.395293 7 6 0 1.147854 1.036878 0.831763 8 1 0 1.264219 1.401352 1.867801 9 6 0 -1.329597 0.250240 -0.326925 10 6 0 1.383734 -0.442145 0.742436 11 8 0 -1.374776 -0.427180 -1.326172 12 8 0 -2.410635 0.279711 0.537283 13 8 0 0.973137 -1.235790 1.556827 14 8 0 1.945681 -0.811156 -0.450648 15 6 0 1.779810 -2.211047 -0.821768 16 1 0 2.570215 -2.364022 -1.562709 17 1 0 1.898905 -2.864434 0.049078 18 1 0 0.780769 -2.311897 -1.263885 19 6 0 -3.471198 -0.698394 0.326196 20 1 0 -3.111905 -1.673042 0.670823 21 1 0 -4.277003 -0.314051 0.960399 22 1 0 -3.757691 -0.734063 -0.729646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118171 0.000000 3 C 1.521935 2.212135 0.000000 4 H 2.331335 2.894701 1.065830 0.000000 5 C 2.132695 2.752627 1.344540 2.240179 0.000000 6 H 3.192412 3.722419 2.241380 2.893141 1.064270 7 C 1.624454 2.224809 2.094390 3.154480 1.517011 8 H 2.330461 2.447608 2.956510 4.012411 2.241078 9 C 1.523572 2.133118 2.581332 2.980310 3.445625 10 C 2.481608 3.313376 3.059466 3.992096 2.602958 11 O 2.493892 3.268208 3.064863 3.186304 4.000784 12 O 2.356914 2.328237 3.673574 4.073953 4.481291 13 O 3.148807 3.789796 4.080021 5.003674 3.728481 14 O 3.129878 4.162540 3.161721 3.866039 2.769233 15 C 4.178543 5.226028 4.364334 4.913861 4.187717 16 H 4.946688 6.031652 4.834212 5.263680 4.581582 17 H 4.691925 5.639200 5.118476 5.786411 4.818912 18 H 4.006961 5.052626 4.294929 4.700465 4.455764 19 C 3.731351 3.782310 4.947178 5.208452 5.811686 20 H 4.100389 4.306615 5.372952 5.752729 6.068554 21 H 4.349967 4.127236 5.624602 5.888857 6.480282 22 H 4.087548 4.266900 5.047709 5.094901 6.070644 6 7 8 9 10 6 H 0.000000 7 C 2.341556 0.000000 8 H 2.817159 1.104426 0.000000 9 C 4.497714 2.845896 3.587445 0.000000 10 C 3.271959 1.500376 2.163148 2.997515 0.000000 11 O 4.976156 3.628197 4.528718 1.208070 3.448005 12 O 5.543763 3.650050 4.066068 1.384329 3.867868 13 O 4.415331 2.391917 2.671320 3.325566 1.209006 14 O 3.242325 2.386700 3.276399 3.445188 1.369454 15 C 4.666206 3.698993 4.533105 3.996400 2.394290 16 H 4.861244 4.395763 5.258523 4.854901 3.227235 17 H 5.290562 4.049310 4.680546 4.501755 2.571698 18 H 5.099397 3.967466 4.881536 3.449070 2.808000 19 C 6.873700 4.960082 5.404595 2.431651 4.879476 20 H 7.106234 5.051249 5.480430 2.805554 4.661653 21 H 7.541382 5.592015 5.871212 3.265399 5.666380 22 H 7.116502 5.444134 6.043699 2.650787 5.355977 11 12 13 14 15 11 O 0.000000 12 O 2.246144 0.000000 13 O 3.805026 3.845273 0.000000 14 O 3.455346 4.598205 2.270708 0.000000 15 C 3.658963 5.060704 2.694357 1.457717 0.000000 16 H 4.401165 6.017321 3.681721 2.009506 1.094137 17 H 4.306797 5.356877 2.404753 2.113732 1.095203 18 H 2.863985 4.488396 3.025133 2.066542 1.097142 19 C 2.683070 1.458095 4.642775 5.473462 5.583818 20 H 2.925368 2.079148 4.202827 5.251640 5.142582 21 H 3.696503 2.003725 5.363702 6.399998 6.592397 22 H 2.475541 2.108887 5.278297 5.710712 5.731831 16 17 18 19 20 16 H 0.000000 17 H 1.816294 0.000000 18 H 1.814973 1.810911 0.000000 19 C 6.545300 5.797114 4.817777 0.000000 20 H 6.144315 5.187890 4.393648 1.094439 0.000000 21 H 7.579766 6.743649 5.875363 1.095105 1.813330 22 H 6.587348 6.094421 4.834521 1.094601 1.805556 21 22 21 H 0.000000 22 H 1.817236 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782223 0.7568726 0.6216844 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7675701520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000138 0.000094 -0.000147 Rot= 1.000000 -0.000016 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) = -0.193229679972 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=4.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=6.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=9.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.89D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-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 -0.002567137 0.004968849 -0.000977107 2 1 -0.000603341 0.000571257 -0.000506109 3 6 -0.001992880 0.008712398 -0.001739006 4 1 -0.000397687 0.001708593 0.000353655 5 6 -0.001443993 -0.007157090 -0.004035075 6 1 0.000416814 -0.002029013 -0.000291063 7 6 -0.015498934 -0.003058309 -0.004043530 8 1 -0.001568062 -0.000090063 -0.000323285 9 6 0.004179881 0.000071703 0.002914948 10 6 -0.004387013 -0.002208498 -0.000190815 11 8 0.006940886 0.001460502 0.003412119 12 8 0.005234209 0.000428604 0.002838757 13 8 0.004534355 -0.005410894 0.002119808 14 8 0.001195126 -0.000549740 0.001725472 15 6 0.001795281 -0.000358322 -0.000072841 16 1 0.000153916 0.000042883 -0.000012820 17 1 0.000165901 -0.000092761 -0.000055793 18 1 0.000157915 -0.000009048 -0.000032206 19 6 0.003016224 0.002309782 -0.000722963 20 1 0.000058364 0.000106015 -0.000113793 21 1 0.000211013 0.000238752 -0.000140694 22 1 0.000399162 0.000344399 -0.000107658 ------------------------------------------------------------------- Cartesian Forces: Max 0.015498934 RMS 0.003227129 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 = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.002277795 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17695 NET REACTION COORDINATE UP TO THIS POINT = 3.36548 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311825 1.279765 0.151601 2 1 0 -0.866806 2.002193 0.800861 3 6 0 0.502963 1.970067 -0.935729 4 1 0 0.159969 2.326780 -1.879411 5 6 0 1.671816 1.931408 -0.272947 6 1 0 2.649963 2.331062 -0.399039 7 6 0 1.133557 1.033823 0.827975 8 1 0 1.247341 1.400149 1.864131 9 6 0 -1.325903 0.250654 -0.324432 10 6 0 1.379206 -0.444397 0.742248 11 8 0 -1.369472 -0.426326 -1.323682 12 8 0 -2.406729 0.279951 0.539502 13 8 0 0.976543 -1.239930 1.558474 14 8 0 1.946474 -0.811582 -0.449314 15 6 0 1.781691 -2.211388 -0.821838 16 1 0 2.572199 -2.363373 -1.562819 17 1 0 1.901023 -2.865520 0.048414 18 1 0 0.782777 -2.312143 -1.264320 19 6 0 -3.468182 -0.696092 0.325508 20 1 0 -3.111228 -1.671828 0.669459 21 1 0 -4.274563 -0.311272 0.958706 22 1 0 -3.752875 -0.729942 -0.730930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118681 0.000000 3 C 1.524034 2.212023 0.000000 4 H 2.333204 2.888509 1.065564 0.000000 5 C 2.130660 2.757295 1.344245 2.241145 0.000000 6 H 3.190708 3.730359 2.242312 2.896824 1.064140 7 C 1.614651 2.222595 2.094004 3.154291 1.519016 8 H 2.319105 2.441847 2.952646 4.006885 2.242658 9 C 1.521194 2.131887 2.583566 2.989327 3.437136 10 C 2.486199 3.321718 3.068068 4.004879 2.600132 11 O 2.491149 3.265588 3.065815 3.198065 3.989034 12 O 2.353448 2.325035 3.674112 4.077816 4.474585 13 O 3.160387 3.805690 4.092603 5.020684 3.727585 14 O 3.136039 4.170709 3.171418 3.884082 2.762342 15 C 4.185515 5.234688 4.374092 4.933904 4.180444 16 H 4.952704 6.039197 4.842900 5.283618 4.573795 17 H 4.700077 5.649928 5.128938 5.805838 4.813141 18 H 4.013077 5.059604 4.303904 4.720787 4.447576 19 C 3.727848 3.778077 4.946626 5.211804 5.803575 20 H 4.100821 4.307334 5.376095 5.760758 6.062091 21 H 4.345816 4.121874 5.623001 5.888914 6.473485 22 H 4.081496 4.259148 5.044219 5.096362 6.059687 6 7 8 9 10 6 H 0.000000 7 C 2.342622 0.000000 8 H 2.820618 1.104880 0.000000 9 C 4.487892 2.826719 3.568295 0.000000 10 C 3.258916 1.500942 2.162952 2.989735 0.000000 11 O 4.961251 3.609269 4.510640 1.207767 3.438550 12 O 5.536971 3.631139 4.044961 1.383989 3.859935 13 O 4.402746 2.393373 2.671474 3.326925 1.208816 14 O 3.220813 2.387011 3.276059 3.442730 1.369830 15 C 4.643975 3.697750 4.532456 3.995773 2.393870 16 H 4.837163 4.396195 5.259594 4.854064 3.227852 17 H 5.269307 4.049889 4.681887 4.501400 2.572068 18 H 5.078823 3.961847 4.876898 3.449326 2.805444 19 C 6.864425 4.941770 5.384955 2.430661 4.871776 20 H 7.096206 5.036256 5.464559 2.805556 4.655737 21 H 7.534883 5.574418 5.851511 3.264476 5.659477 22 H 7.104662 5.423862 6.022772 2.648963 5.346966 11 12 13 14 15 11 O 0.000000 12 O 2.246371 0.000000 13 O 3.804282 3.846410 0.000000 14 O 3.450861 4.595604 2.270563 0.000000 15 C 3.656244 5.059929 2.694045 1.457870 0.000000 16 H 4.398421 6.016364 3.681129 2.009846 1.094100 17 H 4.304468 5.356480 2.403641 2.113873 1.095202 18 H 2.862168 4.488393 3.025781 2.066424 1.097165 19 C 2.682756 1.457785 4.644518 5.471031 5.583341 20 H 2.925337 2.079098 4.205562 5.250906 5.143515 21 H 3.696226 2.003517 5.366213 6.397978 6.592343 22 H 2.474701 2.108551 5.279096 5.706886 5.730129 16 17 18 19 20 16 H 0.000000 17 H 1.816233 0.000000 18 H 1.814871 1.811068 0.000000 19 C 6.544601 5.797548 4.817658 0.000000 20 H 6.145131 5.189726 4.394631 1.094431 0.000000 21 H 7.579403 6.744677 5.875544 1.095115 1.813319 22 H 6.585340 6.093819 4.833219 1.094648 1.805533 21 22 21 H 0.000000 22 H 1.817226 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2777756 0.7584455 0.6223826 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8874369620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000095 0.000102 -0.000150 Rot= 1.000000 -0.000019 0.000028 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194577399400 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=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=4.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=6.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.32D-07 Max=8.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.88D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=3.16D-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 -0.003380774 0.005499020 -0.001574260 2 1 -0.000535573 0.000547201 -0.000406184 3 6 -0.002118172 0.008043603 -0.001318914 4 1 -0.000286697 0.001569927 0.000321189 5 6 -0.001682740 -0.006935951 -0.003581063 6 1 0.000298317 -0.001830993 -0.000309511 7 6 -0.012473210 -0.002886534 -0.003373892 8 1 -0.001210670 -0.000107203 -0.000279876 9 6 0.003067885 0.000708680 0.001976624 10 6 -0.004427200 -0.002193205 -0.000147687 11 8 0.006807337 0.000788996 0.003068145 12 8 0.004901735 0.000204449 0.002899287 13 8 0.004313744 -0.005295163 0.002121011 14 8 0.000863246 -0.000553697 0.001733790 15 6 0.001865445 -0.000311047 -0.000065735 16 1 0.000169967 0.000062763 -0.000005298 17 1 0.000179779 -0.000085123 -0.000053220 18 1 0.000169965 -0.000030976 -0.000038775 19 6 0.002848884 0.002166034 -0.000620283 20 1 0.000051721 0.000094920 -0.000109702 21 1 0.000189388 0.000215787 -0.000136070 22 1 0.000387622 0.000328514 -0.000099576 ------------------------------------------------------------------- Cartesian Forces: Max 0.012473210 RMS 0.002918610 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 = 0.000000148 at pt 33 Maximum DWI gradient std dev = 0.002226673 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17699 NET REACTION COORDINATE UP TO THIS POINT = 3.54247 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315875 1.286176 0.149672 2 1 0 -0.873662 2.009499 0.796000 3 6 0 0.500481 1.978846 -0.937028 4 1 0 0.156514 2.347263 -1.875607 5 6 0 1.669850 1.923697 -0.276792 6 1 0 2.654055 2.307807 -0.403450 7 6 0 1.120731 1.030657 0.824432 8 1 0 1.232929 1.398678 1.860558 9 6 0 -1.322946 0.251791 -0.322655 10 6 0 1.374221 -0.446863 0.742100 11 8 0 -1.363759 -0.425905 -1.321199 12 8 0 -2.402701 0.280042 0.541962 13 8 0 0.980099 -1.244388 1.560286 14 8 0 1.947059 -0.812060 -0.447847 15 6 0 1.783852 -2.211726 -0.821914 16 1 0 2.574609 -2.362402 -1.562848 17 1 0 1.903549 -2.866633 0.047707 18 1 0 0.785158 -2.312720 -1.264894 19 6 0 -3.465063 -0.693731 0.324861 20 1 0 -3.110569 -1.670642 0.668027 21 1 0 -4.272152 -0.308511 0.956922 22 1 0 -3.747770 -0.725645 -0.732230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118956 0.000000 3 C 1.525499 2.211921 0.000000 4 H 2.334697 2.883198 1.065352 0.000000 5 C 2.128711 2.761829 1.344015 2.241830 0.000000 6 H 3.189069 3.737975 2.242945 2.899400 1.064069 7 C 1.607616 2.221834 2.094401 3.154897 1.520443 8 H 2.310537 2.438055 2.949502 4.002176 2.243839 9 C 1.518959 2.131381 2.585548 2.998577 3.428440 10 C 2.492152 3.330105 3.076842 4.017753 2.597132 11 O 2.488522 3.264034 3.066889 3.210772 3.976707 12 O 2.349689 2.322395 3.674482 4.082600 4.467397 13 O 3.173820 3.822087 4.105588 5.038215 3.726577 14 O 3.143325 4.179093 3.181358 3.902034 2.755080 15 C 4.193823 5.243927 4.384197 4.954076 4.172754 16 H 4.959813 6.047169 4.851813 5.303390 4.565432 17 H 4.709784 5.661228 5.139744 5.825460 4.806992 18 H 4.020612 5.067598 4.313476 4.741688 4.439172 19 C 3.723990 3.774226 4.945763 5.215891 5.794846 20 H 4.101435 4.308546 5.379093 5.769528 6.055110 21 H 4.341290 4.116892 5.621128 5.889774 6.466235 22 H 4.074688 4.251706 5.040224 5.098383 6.047896 6 7 8 9 10 6 H 0.000000 7 C 2.343052 0.000000 8 H 2.823446 1.105253 0.000000 9 C 4.477753 2.809626 3.551657 0.000000 10 C 3.246301 1.501367 2.162623 2.982705 0.000000 11 O 4.945531 3.591378 4.493937 1.207488 3.428437 12 O 5.529595 3.613556 4.025897 1.383558 3.851440 13 O 4.390499 2.395222 2.672057 3.329870 1.208639 14 O 3.199279 2.386863 3.275069 3.440986 1.370213 15 C 4.621531 3.696381 4.531467 3.996294 2.393465 16 H 4.812626 4.396102 5.259804 4.854175 3.228467 17 H 5.248013 4.050305 4.682845 4.502444 2.572480 18 H 5.058076 3.956774 4.872722 3.450889 2.802934 19 C 6.854435 4.924692 5.367277 2.429394 4.863507 20 H 7.085690 5.022487 5.450580 2.805850 4.649351 21 H 7.527820 5.558247 5.834120 3.263292 5.652152 22 H 7.091777 5.404637 6.003554 2.646301 5.337243 11 12 13 14 15 11 O 0.000000 12 O 2.247027 0.000000 13 O 3.803490 3.847623 0.000000 14 O 3.445777 4.592692 2.270356 0.000000 15 C 3.653203 5.059278 2.693815 1.457953 0.000000 16 H 4.395356 6.015509 3.680541 2.010126 1.094067 17 H 4.301902 5.356271 2.402567 2.113939 1.095204 18 H 2.860260 4.488830 3.026710 2.066291 1.097187 19 C 2.682670 1.457388 4.646392 5.468285 5.583055 20 H 2.925360 2.078975 4.208489 5.249946 5.144711 21 H 3.696264 2.003355 5.368989 6.395742 6.592546 22 H 2.473911 2.108124 5.279912 5.702580 5.728465 16 17 18 19 20 16 H 0.000000 17 H 1.816166 0.000000 18 H 1.814767 1.811225 0.000000 19 C 6.544122 5.798302 4.817969 0.000000 20 H 6.146265 5.191971 4.396036 1.094433 0.000000 21 H 7.579304 6.746105 5.876198 1.095121 1.813322 22 H 6.583417 6.093401 4.832181 1.094707 1.805482 21 22 21 H 0.000000 22 H 1.817200 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2771534 0.7599748 0.6230256 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9917122971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000053 0.000108 -0.000152 Rot= 1.000000 -0.000021 0.000026 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195793381561 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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.80D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=4.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.56D-07 Max=5.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.32D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=3.09D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003685645 0.005734137 -0.001777421 2 1 -0.000470037 0.000519915 -0.000320092 3 6 -0.002131516 0.007407639 -0.000958354 4 1 -0.000206114 0.001433548 0.000296900 5 6 -0.001781071 -0.006565784 -0.003263205 6 1 0.000209361 -0.001645660 -0.000329026 7 6 -0.010173012 -0.002671413 -0.002891542 8 1 -0.000932420 -0.000110659 -0.000249587 9 6 0.002179931 0.001254110 0.001182093 10 6 -0.004336265 -0.002165202 -0.000080921 11 8 0.006561400 0.000238312 0.002767488 12 8 0.004532208 0.000018430 0.002844796 13 8 0.004026309 -0.005103180 0.002084069 14 8 0.000512331 -0.000561715 0.001698498 15 6 0.001927531 -0.000287753 -0.000068783 16 1 0.000184841 0.000080018 0.000001210 17 1 0.000192333 -0.000079051 -0.000051326 18 1 0.000181015 -0.000053754 -0.000045725 19 6 0.002630049 0.001978102 -0.000519870 20 1 0.000044920 0.000083058 -0.000102555 21 1 0.000168239 0.000192142 -0.000127333 22 1 0.000365610 0.000304761 -0.000089314 ------------------------------------------------------------------- Cartesian Forces: Max 0.010173012 RMS 0.002664311 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 = 0.000000063 at pt 27 Maximum DWI gradient std dev = 0.002256497 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17705 NET REACTION COORDINATE UP TO THIS POINT = 3.71952 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320500 1.293360 0.147465 2 1 0 -0.880240 2.017065 0.791830 3 6 0 0.497784 1.987737 -0.938051 4 1 0 0.153698 2.367812 -1.871732 5 6 0 1.667646 1.915743 -0.280688 6 1 0 2.657397 2.284831 -0.408557 7 6 0 1.109126 1.027450 0.821046 8 1 0 1.220686 1.397078 1.857004 9 6 0 -1.320655 0.253647 -0.321580 10 6 0 1.368912 -0.449522 0.742025 11 8 0 -1.357747 -0.425887 -1.318726 12 8 0 -2.398627 0.279991 0.544567 13 8 0 0.983717 -1.249082 1.562232 14 8 0 1.947372 -0.812592 -0.446285 15 6 0 1.786301 -2.212082 -0.822006 16 1 0 2.577473 -2.361099 -1.562791 17 1 0 1.906503 -2.867778 0.046957 18 1 0 0.787932 -2.313695 -1.265629 19 6 0 -3.461922 -0.691387 0.324270 20 1 0 -3.109937 -1.669515 0.666577 21 1 0 -4.269798 -0.305820 0.955117 22 1 0 -3.742543 -0.721318 -0.733500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119046 0.000000 3 C 1.526464 2.211854 0.000000 4 H 2.335909 2.878648 1.065182 0.000000 5 C 2.126829 2.766277 1.343833 2.242282 0.000000 6 H 3.187483 3.745331 2.243337 2.901083 1.064041 7 C 1.602576 2.222109 2.095307 3.156021 1.521457 8 H 2.304026 2.435747 2.946828 3.998032 2.244664 9 C 1.517008 2.131500 2.587242 3.007720 3.419675 10 C 2.499050 3.338446 3.085733 4.030613 2.594160 11 O 2.486243 3.263506 3.068140 3.224132 3.964058 12 O 2.345893 2.320359 3.674744 4.088014 4.459967 13 O 3.188504 3.838694 4.118803 5.055983 3.725619 14 O 3.151320 4.187515 3.191392 3.919712 2.747632 15 C 4.203166 5.253627 4.394567 4.974208 4.164858 16 H 4.967725 6.055439 4.860842 5.322850 4.556638 17 H 4.720669 5.672959 5.150801 5.845091 4.800675 18 H 4.029429 5.076556 4.323634 4.762995 4.430818 19 C 3.720082 3.770863 4.944737 5.220520 5.785808 20 H 4.102323 4.310233 5.382004 5.778782 6.047866 21 H 4.336661 4.112367 5.619104 5.891239 6.458777 22 H 4.067605 4.244781 5.035990 5.100881 6.035668 6 7 8 9 10 6 H 0.000000 7 C 2.343091 0.000000 8 H 2.825776 1.105567 0.000000 9 C 4.467457 2.794315 3.537241 0.000000 10 C 3.234304 1.501725 2.162194 2.976486 0.000000 11 O 4.929278 3.574391 4.478479 1.207245 3.417882 12 O 5.521885 3.597146 4.008715 1.383087 3.842594 13 O 4.378785 2.397432 2.673052 3.334227 1.208475 14 O 3.177985 2.386324 3.273508 3.439828 1.370590 15 C 4.599128 3.694963 4.530237 3.997926 2.393120 16 H 4.787830 4.395565 5.259255 4.855193 3.229075 17 H 5.226922 4.050657 4.683547 4.504849 2.572952 18 H 5.037451 3.952294 4.869081 3.453782 2.800598 19 C 6.844047 4.908733 5.351427 2.428011 4.854892 20 H 7.074949 5.009787 5.438327 2.806516 4.642646 21 H 7.520447 5.543321 5.818821 3.261964 5.644565 22 H 7.078260 5.386418 5.985980 2.643063 5.327103 11 12 13 14 15 11 O 0.000000 12 O 2.248011 0.000000 13 O 3.802633 3.848891 0.000000 14 O 3.440132 4.589470 2.270087 0.000000 15 C 3.649967 5.058811 2.693715 1.457972 0.000000 16 H 4.392103 6.014806 3.680001 2.010345 1.094040 17 H 4.299215 5.356325 2.401618 2.113941 1.095209 18 H 2.858422 4.489786 3.027958 2.066140 1.097208 19 C 2.682812 1.456949 4.648363 5.465246 5.583037 20 H 2.925441 2.078803 4.211527 5.248729 5.146202 21 H 3.696596 2.003249 5.371942 6.393274 6.593052 22 H 2.473262 2.107650 5.280763 5.697891 5.726982 16 17 18 19 20 16 H 0.000000 17 H 1.816098 0.000000 18 H 1.814665 1.811378 0.000000 19 C 6.543946 5.799446 4.818809 0.000000 20 H 6.147764 5.194654 4.397928 1.094441 0.000000 21 H 7.579522 6.747969 5.877407 1.095123 1.813339 22 H 6.581733 6.093286 4.831566 1.094771 1.805404 21 22 21 H 0.000000 22 H 1.817159 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2763612 0.7614513 0.6236063 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0806050617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000014 0.000111 -0.000153 Rot= 1.000000 -0.000021 0.000023 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196898989705 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.81D-05 Max=8.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=4.10D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.38D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=3.03D-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 -0.003669908 0.005719909 -0.001735790 2 1 -0.000408612 0.000486480 -0.000245483 3 6 -0.002061758 0.006814246 -0.000659236 4 1 -0.000152222 0.001303367 0.000279585 5 6 -0.001774609 -0.006103268 -0.003043869 6 1 0.000144767 -0.001478124 -0.000344273 7 6 -0.008442695 -0.002444361 -0.002549998 8 1 -0.000722975 -0.000105302 -0.000228713 9 6 0.001522415 0.001670208 0.000565992 10 6 -0.004155376 -0.002114835 -0.000005463 11 8 0.006233631 -0.000158325 0.002523434 12 8 0.004144037 -0.000116446 0.002686138 13 8 0.003695239 -0.004844234 0.002017972 14 8 0.000161542 -0.000569077 0.001625478 15 6 0.001980767 -0.000285294 -0.000077428 16 1 0.000198134 0.000094360 0.000006924 17 1 0.000203382 -0.000074195 -0.000049633 18 1 0.000190946 -0.000076434 -0.000052491 19 6 0.002388360 0.001765037 -0.000427023 20 1 0.000039318 0.000071436 -0.000093061 21 1 0.000149495 0.000169363 -0.000115296 22 1 0.000336121 0.000275488 -0.000077764 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442695 RMS 0.002441277 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 = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002360192 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 3.89663 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325420 1.301084 0.145200 2 1 0 -0.886482 2.024753 0.788378 3 6 0 0.494953 1.996703 -0.938805 4 1 0 0.151313 2.388295 -1.867719 5 6 0 1.665298 1.907689 -0.284701 6 1 0 2.660135 2.262195 -0.414350 7 6 0 1.098481 1.024239 0.817734 8 1 0 1.210224 1.395451 1.853397 9 6 0 -1.318902 0.256157 -0.321117 10 6 0 1.363379 -0.452349 0.742042 11 8 0 -1.351520 -0.426197 -1.316241 12 8 0 -2.394564 0.279825 0.547216 13 8 0 0.987330 -1.253935 1.564289 14 8 0 1.947362 -0.813182 -0.444664 15 6 0 1.789053 -2.212481 -0.822119 16 1 0 2.580820 -2.359462 -1.562643 17 1 0 1.909912 -2.868962 0.046164 18 1 0 0.791124 -2.315131 -1.266542 19 6 0 -3.458811 -0.689115 0.323744 20 1 0 -3.109318 -1.668462 0.665156 21 1 0 -4.267499 -0.303230 0.953354 22 1 0 -3.737332 -0.717080 -0.734701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119002 0.000000 3 C 1.527077 2.211857 0.000000 4 H 2.336909 2.874723 1.065043 0.000000 5 C 2.125027 2.770701 1.343682 2.242561 0.000000 6 H 3.185965 3.752523 2.243558 2.902132 1.064042 7 C 1.598887 2.223054 2.096511 3.157442 1.522212 8 H 2.298923 2.434433 2.944403 3.994214 2.245205 9 C 1.515364 2.132110 2.588650 3.016542 3.410913 10 C 2.506550 3.346648 3.094715 4.043417 2.591357 11 O 2.484389 3.263868 3.069587 3.237901 3.951238 12 O 2.342209 2.318888 3.674947 4.093782 4.452472 13 O 3.203944 3.855257 4.132138 5.073801 3.724818 14 O 3.159684 4.195824 3.201425 3.937047 2.740125 15 C 4.213294 5.263681 4.405172 4.994258 4.156914 16 H 4.976200 6.063895 4.869927 5.341983 4.547515 17 H 4.732421 5.684993 5.162070 5.864672 4.794340 18 H 4.039393 5.086418 4.334402 4.784662 4.422714 19 C 3.716304 3.768002 4.943673 5.225511 5.776685 20 H 4.103492 4.312310 5.384876 5.788303 6.040533 21 H 4.332080 4.108283 5.617019 5.893103 6.451280 22 H 4.060586 4.238486 5.031751 5.103788 6.023315 6 7 8 9 10 6 H 0.000000 7 C 2.342932 0.000000 8 H 2.827749 1.105840 0.000000 9 C 4.457086 2.780408 3.524624 0.000000 10 C 3.222975 1.502069 2.161696 2.971013 0.000000 11 O 4.912661 3.558106 4.464027 1.207040 3.407035 12 O 5.514017 3.581717 3.993147 1.382611 3.833559 13 O 4.367661 2.399954 2.674418 3.339736 1.208323 14 O 3.157042 2.385449 3.271471 3.439074 1.370952 15 C 4.576876 3.693558 4.528864 4.000570 2.392878 16 H 4.762834 4.394652 5.258065 4.857024 3.229678 17 H 5.206120 4.051019 4.684109 4.508492 2.573512 18 H 5.017105 3.948426 4.866013 3.457971 2.798543 19 C 6.833485 4.893723 5.337148 2.426644 4.846086 20 H 7.064134 4.997948 5.427515 2.807576 4.635715 21 H 7.512931 5.529403 5.805260 3.260585 5.636814 22 H 7.064439 5.369109 5.969870 2.639517 5.316776 11 12 13 14 15 11 O 0.000000 12 O 2.249196 0.000000 13 O 3.801687 3.850203 0.000000 14 O 3.433951 4.585936 2.269762 0.000000 15 C 3.646664 5.058589 2.693792 1.457934 0.000000 16 H 4.388795 6.014299 3.679553 2.010505 1.094018 17 H 4.296531 5.356718 2.400870 2.113893 1.095212 18 H 2.856827 4.491339 3.029561 2.065966 1.097228 19 C 2.683162 1.456506 4.650392 5.461918 5.583344 20 H 2.925579 2.078607 4.214593 5.247210 5.148007 21 H 3.697177 2.003194 5.374970 6.390540 6.593888 22 H 2.472833 2.107168 5.281666 5.692899 5.725801 16 17 18 19 20 16 H 0.000000 17 H 1.816031 0.000000 18 H 1.814567 1.811521 0.000000 19 C 6.544132 5.801032 4.820258 0.000000 20 H 6.149653 5.197789 4.400350 1.094454 0.000000 21 H 7.580093 6.750287 5.879230 1.095122 1.813368 22 H 6.580422 6.093579 4.831515 1.094833 1.805306 21 22 21 H 0.000000 22 H 1.817106 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754191 0.7628765 0.6241246 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1558964583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000019 0.000110 -0.000151 Rot= 1.000000 -0.000022 0.000020 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) = -0.197907288465 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.55D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.31D-07 Max=8.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003477484 0.005522107 -0.001569427 2 1 -0.000352783 0.000447306 -0.000181430 3 6 -0.001940799 0.006261039 -0.000413379 4 1 -0.000117955 0.001181861 0.000267449 5 6 -0.001703001 -0.005599588 -0.002882362 6 1 0.000097666 -0.001328485 -0.000353270 7 6 -0.007111988 -0.002222217 -0.002300827 8 1 -0.000566304 -0.000095385 -0.000213533 9 6 0.001061296 0.001943386 0.000127268 10 6 -0.003919136 -0.002040787 0.000065498 11 8 0.005853907 -0.000403184 0.002327368 12 8 0.003746438 -0.000196492 0.002448221 13 8 0.003339197 -0.004530262 0.001931473 14 8 -0.000174395 -0.000573510 0.001520664 15 6 0.002024441 -0.000298080 -0.000086922 16 1 0.000209605 0.000105739 0.000012198 17 1 0.000212868 -0.000069922 -0.000047551 18 1 0.000199721 -0.000098384 -0.000058573 19 6 0.002146564 0.001543180 -0.000343899 20 1 0.000035904 0.000060707 -0.000082070 21 1 0.000133770 0.000147889 -0.000101104 22 1 0.000302467 0.000243083 -0.000065791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111988 RMS 0.002235381 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 = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002515663 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 4.07376 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330458 1.309164 0.143009 2 1 0 -0.892377 2.032437 0.785638 3 6 0 0.492045 2.005736 -0.939300 4 1 0 0.149182 2.408685 -1.863499 5 6 0 1.662866 1.899617 -0.288882 6 1 0 2.662389 2.239875 -0.420807 7 6 0 1.088591 1.021041 0.814430 8 1 0 1.201195 1.393862 1.849686 9 6 0 -1.317552 0.259223 -0.321142 10 6 0 1.357689 -0.455319 0.742157 11 8 0 -1.345134 -0.426742 -1.313722 12 8 0 -2.390559 0.279583 0.549824 13 8 0 0.990884 -1.258881 1.566442 14 8 0 1.946984 -0.813832 -0.443020 15 6 0 1.792131 -2.212947 -0.822256 16 1 0 2.584687 -2.357491 -1.562393 17 1 0 1.913808 -2.870187 0.045339 18 1 0 0.794769 -2.317092 -1.267646 19 6 0 -3.455753 -0.686957 0.323283 20 1 0 -3.108675 -1.667489 0.663801 21 1 0 -4.265232 -0.300763 0.951684 22 1 0 -3.732234 -0.713024 -0.735804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118861 0.000000 3 C 1.527454 2.211956 0.000000 4 H 2.337750 2.871295 1.064925 0.000000 5 C 2.123324 2.775158 1.343550 2.242724 0.000000 6 H 3.184533 3.759642 2.243669 2.902769 1.064061 7 C 1.596096 2.224407 2.097870 3.159011 1.522821 8 H 2.294751 2.433726 2.942062 3.990531 2.245529 9 C 1.513990 2.133079 2.589801 3.024956 3.402179 10 C 2.514402 3.354641 3.103776 4.056162 2.588802 11 O 2.482941 3.264944 3.071215 3.251904 3.938312 12 O 2.338707 2.317898 3.675119 4.099693 4.445019 13 O 3.219777 3.871576 4.145517 5.091561 3.724231 14 O 3.168167 4.203905 3.211402 3.954045 2.732634 15 C 4.224025 5.274011 4.416017 5.014274 4.149021 16 H 4.985060 6.072454 4.879052 5.360856 4.538122 17 H 4.744812 5.697231 5.173543 5.884221 4.788079 18 H 4.050409 5.097141 4.345837 4.806745 4.414998 19 C 3.712743 3.765603 4.942653 5.230733 5.767614 20 H 4.104897 4.314658 5.387736 5.797937 6.033196 21 H 4.327616 4.104575 5.614930 5.895202 6.443836 22 H 4.053841 4.232862 5.027683 5.107068 6.011051 6 7 8 9 10 6 H 0.000000 7 C 2.342693 0.000000 8 H 2.829482 1.106088 0.000000 9 C 4.446667 2.767565 3.513401 0.000000 10 C 3.212289 1.502423 2.161152 2.966157 0.000000 11 O 4.895752 3.542333 4.450341 1.206864 3.395984 12 O 5.506102 3.567108 3.978939 1.382151 3.824452 13 O 4.357108 2.402730 2.676098 3.346116 1.208182 14 O 3.136468 2.384278 3.269039 3.438531 1.371293 15 C 4.554793 3.692206 4.527422 4.004106 2.392778 16 H 4.737619 4.393412 5.256328 4.859564 3.230284 17 H 5.185596 4.051437 4.684613 4.513225 2.574182 18 H 4.997109 3.945188 4.863550 3.463404 2.796853 19 C 6.822880 4.879502 5.324178 2.425375 4.837183 20 H 7.053301 4.986775 5.417857 2.808995 4.628597 21 H 7.505365 5.516287 5.793098 3.259216 5.628945 22 H 7.050535 5.352621 5.955035 2.635886 5.306420 11 12 13 14 15 11 O 0.000000 12 O 2.250469 0.000000 13 O 3.800629 3.851563 0.000000 14 O 3.427244 4.582093 2.269391 0.000000 15 C 3.643419 5.058676 2.694089 1.457848 0.000000 16 H 4.385558 6.014041 3.679234 2.010608 1.094002 17 H 4.293969 5.357530 2.400386 2.113809 1.095213 18 H 2.855649 4.493577 3.031555 2.065768 1.097247 19 C 2.683694 1.456076 4.652432 5.458286 5.584013 20 H 2.925770 2.078406 4.217595 5.245329 5.150126 21 H 3.697960 2.003170 5.377980 6.387492 6.595071 22 H 2.472689 2.106703 5.282626 5.687653 5.725020 16 17 18 19 20 16 H 0.000000 17 H 1.815968 0.000000 18 H 1.814474 1.811654 0.000000 19 C 6.544721 5.803097 4.822379 0.000000 20 H 6.151944 5.201376 4.403334 1.094468 0.000000 21 H 7.581035 6.753068 5.881719 1.095120 1.813405 22 H 6.579590 6.094368 4.832147 1.094891 1.805193 21 22 21 H 0.000000 22 H 1.817047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743533 0.7642565 0.6245847 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2199450133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000049 0.000107 -0.000149 Rot= 1.000000 -0.000022 0.000017 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) = -0.198826301356 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.75D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.86D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=4.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.56D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.92D-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 -0.003197593 0.005201583 -0.001352827 2 1 -0.000303007 0.000404318 -0.000127385 3 6 -0.001794174 0.005740509 -0.000210602 4 1 -0.000096492 0.001069746 0.000258775 5 6 -0.001597886 -0.005089960 -0.002747634 6 1 0.000062158 -0.001194237 -0.000356045 7 6 -0.006047076 -0.002011488 -0.002106054 8 1 -0.000447026 -0.000083842 -0.000201231 9 6 0.000750014 0.002081733 -0.000157133 10 6 -0.003651790 -0.001946335 0.000123017 11 8 0.005446039 -0.000519416 0.002161753 12 8 0.003343960 -0.000224382 0.002160138 13 8 0.002971392 -0.004173848 0.001831104 14 8 -0.000485254 -0.000574589 0.001389222 15 6 0.002057926 -0.000320718 -0.000093326 16 1 0.000219087 0.000114150 0.000017377 17 1 0.000220758 -0.000065634 -0.000044569 18 1 0.000207332 -0.000119191 -0.000063565 19 6 0.001918281 0.001323548 -0.000270631 20 1 0.000035167 0.000051159 -0.000070372 21 1 0.000120713 0.000127408 -0.000085928 22 1 0.000267472 0.000209486 -0.000054085 ------------------------------------------------------------------- Cartesian Forces: Max 0.006047076 RMS 0.002039523 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 = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.002718931 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 4.25092 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335505 1.317456 0.140970 2 1 0 -0.897935 2.040017 0.783592 3 6 0 0.489089 2.014838 -0.939542 4 1 0 0.147171 2.429009 -1.859002 5 6 0 1.660386 1.891567 -0.293264 6 1 0 2.664242 2.217814 -0.427910 7 6 0 1.079316 1.017858 0.811091 8 1 0 1.193343 1.392342 1.845838 9 6 0 -1.316486 0.262732 -0.321529 10 6 0 1.351884 -0.458415 0.742363 11 8 0 -1.338621 -0.427423 -1.311149 12 8 0 -2.386653 0.279311 0.552317 13 8 0 0.994335 -1.263862 1.568681 14 8 0 1.946200 -0.814547 -0.441388 15 6 0 1.795566 -2.213503 -0.822412 16 1 0 2.589118 -2.355188 -1.562021 17 1 0 1.918236 -2.871451 0.044503 18 1 0 0.798910 -2.319651 -1.268949 19 6 0 -3.452750 -0.684938 0.322891 20 1 0 -3.107956 -1.666592 0.662542 21 1 0 -4.262973 -0.298447 0.950146 22 1 0 -3.727308 -0.709223 -0.736791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118653 0.000000 3 C 1.527680 2.212162 0.000000 4 H 2.338464 2.868252 1.064825 0.000000 5 C 2.121732 2.779688 1.343432 2.242811 0.000000 6 H 3.183198 3.766756 2.243715 2.903149 1.064092 7 C 1.593907 2.226003 2.099299 3.160639 1.523355 8 H 2.291191 2.433370 2.939697 3.986852 2.245687 9 C 1.512836 2.134297 2.590737 3.032964 3.393475 10 C 2.522435 3.362373 3.112910 4.068864 2.586526 11 O 2.481833 3.266559 3.072989 3.266026 3.925284 12 O 2.335414 2.317295 3.675268 4.105597 4.437669 13 O 3.235744 3.887502 4.158887 5.109207 3.723869 14 O 3.176595 4.211676 3.221296 3.970741 2.725194 15 C 4.235238 5.284565 4.427129 5.034346 4.141240 16 H 4.994188 6.081058 4.888224 5.379576 4.528490 17 H 4.757688 5.709605 5.185231 5.903801 4.781936 18 H 4.062428 5.108710 4.358015 4.829358 4.407773 19 C 3.709433 3.763603 4.941723 5.236102 5.758662 20 H 4.106466 4.317151 5.390578 5.807580 6.025873 21 H 4.323298 4.101175 5.612869 5.897432 6.436491 22 H 4.047495 4.227912 5.023905 5.110719 5.999006 6 7 8 9 10 6 H 0.000000 7 C 2.342436 0.000000 8 H 2.831055 1.106319 0.000000 9 C 4.436199 2.755524 3.503247 0.000000 10 C 3.202191 1.502797 2.160577 2.961777 0.000000 11 O 4.878556 3.526920 4.437224 1.206711 3.384774 12 O 5.498198 3.553218 3.965905 1.381716 3.815367 13 O 4.347072 2.405704 2.678030 3.353100 1.208051 14 O 3.116244 2.382834 3.266275 3.438026 1.371608 15 C 4.532858 3.690940 4.525964 4.008428 2.392845 16 H 4.712134 4.391879 5.254110 4.862723 3.230895 17 H 5.165299 4.051933 4.685104 4.518905 2.574976 18 H 4.977490 3.942608 4.861725 3.470045 2.795596 19 C 6.812288 4.865951 5.312310 2.424248 4.828228 20 H 7.042440 4.976101 5.409107 2.810703 4.621281 21 H 7.497794 5.503821 5.782077 3.257892 5.620977 22 H 7.036680 5.336889 5.941325 2.632337 5.296130 11 12 13 14 15 11 O 0.000000 12 O 2.251744 0.000000 13 O 3.799439 3.852981 0.000000 14 O 3.420000 4.577947 2.268989 0.000000 15 C 3.640340 5.059146 2.694645 1.457720 0.000000 16 H 4.382505 6.014093 3.679079 2.010656 1.093993 17 H 4.291641 5.358847 2.400219 2.113700 1.095210 18 H 2.855057 4.496602 3.033979 2.065544 1.097263 19 C 2.684388 1.455671 4.654429 5.454318 5.585074 20 H 2.926011 2.078212 4.220435 5.243009 5.152546 21 H 3.698909 2.003159 5.380882 6.384086 6.596612 22 H 2.472877 2.106265 5.283629 5.682170 5.724712 16 17 18 19 20 16 H 0.000000 17 H 1.815910 0.000000 18 H 1.814386 1.811775 0.000000 19 C 6.545746 5.805672 4.825231 0.000000 20 H 6.154632 5.205407 4.406898 1.094481 0.000000 21 H 7.582369 6.756321 5.884922 1.095119 1.813450 22 H 6.579319 6.095721 4.833562 1.094941 1.805072 21 22 21 H 0.000000 22 H 1.816984 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2731904 0.7655985 0.6249921 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2750503444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000077 0.000100 -0.000144 Rot= 1.000000 -0.000022 0.000014 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) = -0.199661379059 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.52D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.88D-05 Max=8.15D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.65D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.57D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-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 -0.002879974 0.004805059 -0.001124087 2 1 -0.000258937 0.000359593 -0.000082463 3 6 -0.001638864 0.005244327 -0.000042223 4 1 -0.000082822 0.000966289 0.000252156 5 6 -0.001479819 -0.004593671 -0.002620561 6 1 0.000034113 -0.001072226 -0.000353414 7 6 -0.005158002 -0.001813402 -0.001939936 8 1 -0.000353188 -0.000072396 -0.000190001 9 6 0.000545404 0.002107116 -0.000319230 10 6 -0.003368622 -0.001836050 0.000162444 11 8 0.005026700 -0.000537341 0.002010130 12 8 0.002940216 -0.000206576 0.001848136 13 8 0.002600839 -0.003787363 0.001720778 14 8 -0.000764289 -0.000572889 0.001235812 15 6 0.002080640 -0.000349192 -0.000093763 16 1 0.000226451 0.000119585 0.000022719 17 1 0.000226991 -0.000060920 -0.000040324 18 1 0.000213774 -0.000138563 -0.000067148 19 6 0.001709510 0.001112345 -0.000206535 20 1 0.000037142 0.000042819 -0.000058600 21 1 0.000109561 0.000107382 -0.000070767 22 1 0.000233174 0.000176074 -0.000043123 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244327 RMS 0.001850768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002976299 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.42808 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340493 1.325855 0.139133 2 1 0 -0.903171 2.047415 0.782219 3 6 0 0.486096 2.024013 -0.939533 4 1 0 0.145184 2.449316 -1.854168 5 6 0 1.657873 1.883555 -0.297872 6 1 0 2.665739 2.195958 -0.435654 7 6 0 1.070574 1.014689 0.807689 8 1 0 1.186508 1.390905 1.841832 9 6 0 -1.315611 0.266580 -0.322160 10 6 0 1.345992 -0.461624 0.742644 11 8 0 -1.331998 -0.428154 -1.308515 12 8 0 -2.382889 0.279062 0.554641 13 8 0 0.997643 -1.268825 1.571001 14 8 0 1.944975 -0.815331 -0.439807 15 6 0 1.799395 -2.214174 -0.822577 16 1 0 2.594166 -2.352560 -1.561500 17 1 0 1.923249 -2.872742 0.043689 18 1 0 0.803604 -2.322890 -1.270456 19 6 0 -3.449793 -0.683084 0.322566 20 1 0 -3.107091 -1.665765 0.661402 21 1 0 -4.260702 -0.296323 0.948769 22 1 0 -3.722588 -0.705738 -0.737650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118399 0.000000 3 C 1.527807 2.212474 0.000000 4 H 2.339080 2.865504 1.064736 0.000000 5 C 2.120252 2.784312 1.343323 2.242849 0.000000 6 H 3.181963 3.773910 2.243724 2.903372 1.064130 7 C 1.592138 2.227744 2.100746 3.162276 1.523848 8 H 2.288044 2.433216 2.937242 3.983091 2.245712 9 C 1.511856 2.135681 2.591500 3.040610 3.384790 10 C 2.530521 3.369804 3.122104 4.081538 2.584533 11 O 2.480990 3.268563 3.074856 3.280189 3.912125 12 O 2.332339 2.316987 3.675389 4.111389 4.430455 13 O 3.251649 3.902912 4.172199 5.126700 3.723720 14 O 3.184841 4.219076 3.231088 3.987179 2.717823 15 C 4.246859 5.295316 4.438543 5.054576 4.133609 16 H 5.003510 6.089677 4.897468 5.398258 4.518637 17 H 4.770938 5.722064 5.197147 5.923486 4.775924 18 H 4.075443 5.121145 4.371028 4.852648 4.401122 19 C 3.706377 3.761939 4.940900 5.241561 5.749854 20 H 4.108116 4.319672 5.393371 5.817154 6.018535 21 H 4.319145 4.098031 5.610859 5.899731 6.429270 22 H 4.041620 4.223620 5.020491 5.114748 5.987254 6 7 8 9 10 6 H 0.000000 7 C 2.342189 0.000000 8 H 2.832522 1.106540 0.000000 9 C 4.425667 2.744104 3.493933 0.000000 10 C 3.192626 1.503192 2.159980 2.957738 0.000000 11 O 4.861044 3.511762 4.424538 1.206573 3.373426 12 O 5.490339 3.539999 3.953941 1.381310 3.806378 13 O 4.337503 2.408817 2.680146 3.360457 1.207930 14 O 3.096350 2.381134 3.263224 3.437411 1.371889 15 C 4.511045 3.689784 4.524522 4.013455 2.393099 16 H 4.686328 4.390075 5.251448 4.866438 3.231511 17 H 5.145170 4.052514 4.685594 4.525417 2.575898 18 H 4.958269 3.940735 4.860579 3.477886 2.794829 19 C 6.801728 4.852988 5.301404 2.423275 4.819238 20 H 7.031501 4.965795 5.401077 2.812606 4.613730 21 H 7.490239 5.491918 5.772035 3.256637 5.612916 22 H 7.022946 5.321875 5.928648 2.628988 5.285959 11 12 13 14 15 11 O 0.000000 12 O 2.252971 0.000000 13 O 3.798101 3.854471 0.000000 14 O 3.412201 4.573515 2.268577 0.000000 15 C 3.637531 5.060085 2.695497 1.457555 0.000000 16 H 4.379739 6.014530 3.679121 2.010651 1.093992 17 H 4.289651 5.360762 2.400411 2.113570 1.095202 18 H 2.855218 4.500542 3.036870 2.065294 1.097276 19 C 2.685231 1.455289 4.656326 5.449974 5.586552 20 H 2.926296 2.078033 4.223005 5.240159 5.155245 21 H 3.700002 2.003144 5.383598 6.380278 6.598530 22 H 2.473431 2.105859 5.284650 5.676442 5.724936 16 17 18 19 20 16 H 0.000000 17 H 1.815861 0.000000 18 H 1.814304 1.811883 0.000000 19 C 6.547236 5.808782 4.828878 0.000000 20 H 6.157704 5.209864 4.411057 1.094494 0.000000 21 H 7.584114 6.760056 5.888899 1.095121 1.813497 22 H 6.579676 6.097694 4.835854 1.094983 1.804948 21 22 21 H 0.000000 22 H 1.816920 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2719541 0.7669087 0.6253521 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3231668809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000106 0.000091 -0.000138 Rot= 1.000000 -0.000021 0.000011 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) = -0.200416606949 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.91D-05 Max=8.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.59D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=7.67D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.81D-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 -0.002551290 0.004365638 -0.000899359 2 1 -0.000219840 0.000314783 -0.000045374 3 6 -0.001484940 0.004765367 0.000098318 4 1 -0.000073820 0.000869943 0.000246477 5 6 -0.001360120 -0.004118714 -0.002491154 6 1 0.000010994 -0.000959644 -0.000346316 7 6 -0.004389088 -0.001627083 -0.001786822 8 1 -0.000276582 -0.000061917 -0.000178838 9 6 0.000413057 0.002046928 -0.000391260 10 6 -0.003078741 -0.001714116 0.000182412 11 8 0.004606443 -0.000486133 0.001861403 12 8 0.002539419 -0.000151570 0.001532494 13 8 0.002234010 -0.003382675 0.001602186 14 8 -0.001007099 -0.000569398 0.001065046 15 6 0.002091987 -0.000380956 -0.000086246 16 1 0.000231578 0.000122041 0.000028398 17 1 0.000231474 -0.000055570 -0.000034611 18 1 0.000219039 -0.000156255 -0.000069071 19 6 0.001521544 0.000912604 -0.000150888 20 1 0.000041545 0.000035578 -0.000047216 21 1 0.000099562 0.000087408 -0.000056376 22 1 0.000200866 0.000143741 -0.000033203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765367 RMS 0.001668420 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 = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003297655 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.60524 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345374 1.334277 0.137538 2 1 0 -0.908097 2.054564 0.781512 3 6 0 0.483065 2.033257 -0.939264 4 1 0 0.143142 2.469650 -1.848939 5 6 0 1.655328 1.875586 -0.302722 6 1 0 2.666899 2.174274 -0.444050 7 6 0 1.062327 1.011532 0.804212 8 1 0 1.180611 1.389548 1.837662 9 6 0 -1.314855 0.270676 -0.322934 10 6 0 1.340030 -0.464934 0.742977 11 8 0 -1.325271 -0.428853 -1.305818 12 8 0 -2.379311 0.278892 0.556750 13 8 0 1.000768 -1.273720 1.573393 14 8 0 1.943271 -0.816196 -0.438319 15 6 0 1.803666 -2.214988 -0.822735 16 1 0 2.599895 -2.349620 -1.560792 17 1 0 1.928913 -2.874045 0.042943 18 1 0 0.808918 -2.326906 -1.272165 19 6 0 -3.446865 -0.681416 0.322310 20 1 0 -3.105997 -1.665005 0.660400 21 1 0 -4.258409 -0.294446 0.947571 22 1 0 -3.718090 -0.702629 -0.738373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118111 0.000000 3 C 1.527870 2.212884 0.000000 4 H 2.339618 2.862983 1.064657 0.000000 5 C 2.118880 2.789040 1.343222 2.242856 0.000000 6 H 3.180822 3.781128 2.243714 2.903500 1.064173 7 C 1.590673 2.229574 2.102183 3.163893 1.524318 8 H 2.285193 2.433187 2.934663 3.979195 2.245626 9 C 1.511018 2.137173 2.592117 3.047939 3.376112 10 C 2.538563 3.376897 3.131339 4.094185 2.582816 11 O 2.480343 3.270832 3.076757 3.294319 3.898796 12 O 2.329480 2.316895 3.675466 4.116980 4.423397 13 O 3.267327 3.917693 4.185398 5.143996 3.723760 14 O 3.192811 4.226056 3.240761 4.003385 2.710534 15 C 4.258847 5.306255 4.450298 5.075063 4.126162 16 H 5.012986 6.098297 4.906819 5.417012 4.508582 17 H 4.784486 5.734570 5.209301 5.943338 4.770045 18 H 4.089488 5.134492 4.384977 4.876768 4.395130 19 C 3.703567 3.760558 4.940180 5.247065 5.741193 20 H 4.109759 4.322109 5.396058 5.826582 6.011124 21 H 4.315175 4.095121 5.608915 5.902063 6.422192 22 H 4.036263 4.219979 5.017483 5.119162 5.975835 6 7 8 9 10 6 H 0.000000 7 C 2.341960 0.000000 8 H 2.833912 1.106755 0.000000 9 C 4.415055 2.733188 3.485312 0.000000 10 C 3.183557 1.503603 2.159365 2.953930 0.000000 11 O 4.843174 3.496793 4.412199 1.206445 3.361948 12 O 5.482546 3.527445 3.943011 1.380934 3.797560 13 O 4.328363 2.412012 2.682383 3.367985 1.207817 14 O 3.076781 2.379189 3.259916 3.436566 1.372132 15 C 4.489342 3.688763 4.523118 4.019141 2.393554 16 H 4.660173 4.388018 5.248356 4.870678 3.232128 17 H 5.125164 4.053173 4.686065 4.532677 2.576945 18 H 4.939482 3.939635 4.860166 3.486959 2.794605 19 C 6.791199 4.840570 5.291382 2.422455 4.810218 20 H 7.020413 4.955750 5.393630 2.814605 4.605882 21 H 7.482718 5.480543 5.762901 3.255466 5.604769 22 H 7.009371 5.307570 5.916961 2.625919 5.275933 11 12 13 14 15 11 O 0.000000 12 O 2.254121 0.000000 13 O 3.796593 3.856048 0.000000 14 O 3.403814 4.568818 2.268177 0.000000 15 C 3.635092 5.061593 2.696676 1.457355 0.000000 16 H 4.377361 6.015443 3.679386 2.010594 1.093999 17 H 4.288104 5.363377 2.400994 2.113424 1.095190 18 H 2.856309 4.505543 3.040265 2.065017 1.097286 19 C 2.686215 1.454932 4.658055 5.445208 5.588475 20 H 2.926615 2.077872 4.225185 5.236675 5.158195 21 H 3.701233 2.003114 5.386054 6.376029 6.600850 22 H 2.474374 2.105482 5.285644 5.670444 5.725743 16 17 18 19 20 16 H 0.000000 17 H 1.815820 0.000000 18 H 1.814227 1.811977 0.000000 19 C 6.549221 5.812458 4.833392 0.000000 20 H 6.161137 5.214725 4.415822 1.094506 0.000000 21 H 7.586301 6.764291 5.893719 1.095125 1.813546 22 H 6.580721 6.100340 4.839113 1.095016 1.804824 21 22 21 H 0.000000 22 H 1.816856 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706653 0.7681913 0.6256689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3658325113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000135 0.000080 -0.000131 Rot= 1.000000 -0.000021 0.000008 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) = -0.201095607061 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.77D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.93D-05 Max=8.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.53D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.77D-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 -0.002226018 0.003906462 -0.000684072 2 1 -0.000184918 0.000271054 -0.000014679 3 6 -0.001337972 0.004298637 0.000215688 4 1 -0.000067730 0.000778986 0.000240830 5 6 -0.001244018 -0.003666745 -0.002355013 6 1 -0.000008609 -0.000854363 -0.000335563 7 6 -0.003707426 -0.001451096 -0.001638268 8 1 -0.000212019 -0.000052760 -0.000167273 9 6 0.000327504 0.001928109 -0.000401111 10 6 -0.002787526 -0.001583862 0.000183648 11 8 0.004191306 -0.000390241 0.001710190 12 8 0.002146445 -0.000068725 0.001227286 13 8 0.001876130 -0.002971074 0.001475476 14 8 -0.001210709 -0.000565256 0.000881810 15 6 0.002091298 -0.000414493 -0.000069418 16 1 0.000234357 0.000121555 0.000034514 17 1 0.000234087 -0.000049536 -0.000027356 18 1 0.000223119 -0.000172041 -0.000069131 19 6 0.001353387 0.000725699 -0.000103260 20 1 0.000047888 0.000029279 -0.000036546 21 1 0.000090168 0.000067359 -0.000043264 22 1 0.000171256 0.000113051 -0.000024486 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298637 RMS 0.001492959 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 = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.003694287 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78239 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350111 1.342653 0.136232 2 1 0 -0.912711 2.061405 0.781483 3 6 0 0.479985 2.042557 -0.938723 4 1 0 0.140978 2.490021 -1.843264 5 6 0 1.652749 1.867667 -0.307828 6 1 0 2.667724 2.152757 -0.453116 7 6 0 1.054569 1.008387 0.800657 8 1 0 1.175636 1.388264 1.833328 9 6 0 -1.314167 0.274950 -0.323769 10 6 0 1.334016 -0.468337 0.743333 11 8 0 -1.318442 -0.429450 -1.303064 12 8 0 -2.375969 0.278861 0.558603 13 8 0 1.003666 -1.278496 1.575847 14 8 0 1.941049 -0.817156 -0.436974 15 6 0 1.808433 -2.215979 -0.822860 16 1 0 2.606377 -2.346389 -1.559845 17 1 0 1.935301 -2.875340 0.042329 18 1 0 0.814931 -2.331813 -1.274065 19 6 0 -3.443951 -0.679960 0.322123 20 1 0 -3.104583 -1.664306 0.659553 21 1 0 -4.256089 -0.292890 0.946563 22 1 0 -3.713814 -0.699955 -0.738956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117798 0.000000 3 C 1.527892 2.213384 0.000000 4 H 2.340091 2.860642 1.064586 0.000000 5 C 2.117611 2.793872 1.343127 2.242842 0.000000 6 H 3.179769 3.788416 2.243693 2.903568 1.064218 7 C 1.589440 2.231458 2.103592 3.165471 1.524769 8 H 2.282569 2.433247 2.931944 3.975137 2.245442 9 C 1.510296 2.138731 2.592602 3.054972 3.367431 10 C 2.546476 3.383612 3.140584 4.106788 2.581364 11 O 2.479836 3.273273 3.078621 3.308328 3.885257 12 O 2.326832 2.316950 3.675470 4.122283 4.416511 13 O 3.282625 3.931724 4.198417 5.161034 3.723960 14 O 3.200430 4.232576 3.250295 4.019368 2.703343 15 C 4.271186 5.317382 4.462435 5.095887 4.118939 16 H 5.022601 6.106918 4.916318 5.435934 4.498357 17 H 4.798269 5.747083 5.221696 5.963401 4.764300 18 H 4.104627 5.148824 4.399972 4.901865 4.389895 19 C 3.700994 3.759423 4.939545 5.252560 5.732677 20 H 4.111299 4.324359 5.398559 5.835768 6.003570 21 H 4.311415 4.092448 5.607051 5.904399 6.415284 22 H 4.031463 4.216992 5.014901 5.123950 5.964776 6 7 8 9 10 6 H 0.000000 7 C 2.341752 0.000000 8 H 2.835242 1.106965 0.000000 9 C 4.404355 2.722714 3.477305 0.000000 10 C 3.174964 1.504024 2.158735 2.950264 0.000000 11 O 4.824907 3.481982 4.400167 1.206323 3.350342 12 O 5.474842 3.515592 3.933140 1.380587 3.788987 13 O 4.319639 2.415232 2.684675 3.375513 1.207713 14 O 3.057564 2.377012 3.256379 3.435395 1.372330 15 C 4.467767 3.687907 4.521762 4.025475 2.394219 16 H 4.633673 4.385727 5.244833 4.875445 3.232740 17 H 5.105258 4.053897 4.686479 4.540637 2.578103 18 H 4.921195 3.939395 4.860553 3.497332 2.794976 19 C 6.780696 4.828683 5.282222 2.421778 4.801163 20 H 7.009103 4.945880 5.386669 2.816598 4.597665 21 H 7.475258 5.469707 5.754674 3.254396 5.596549 22 H 6.995977 5.293989 5.906270 2.623190 5.266063 11 12 13 14 15 11 O 0.000000 12 O 2.255188 0.000000 13 O 3.794891 3.857730 0.000000 14 O 3.394806 4.563887 2.267812 0.000000 15 C 3.633130 5.063782 2.698207 1.457121 0.000000 16 H 4.375477 6.016937 3.679897 2.010486 1.094014 17 H 4.287109 5.366802 2.401985 2.113264 1.095173 18 H 2.858515 4.511778 3.044191 2.064715 1.097292 19 C 2.687336 1.454595 4.659545 5.439970 5.590874 20 H 2.926949 2.077731 4.226837 5.232440 5.161358 21 H 3.702599 2.003064 5.388176 6.371307 6.603602 22 H 2.475721 2.105130 5.286553 5.664133 5.727179 16 17 18 19 20 16 H 0.000000 17 H 1.815790 0.000000 18 H 1.814156 1.812055 0.000000 19 C 6.551737 5.816728 4.838854 0.000000 20 H 6.164903 5.219961 4.421203 1.094517 0.000000 21 H 7.588965 6.769047 5.899462 1.095134 1.813594 22 H 6.582509 6.103704 4.843432 1.095041 1.804706 21 22 21 H 0.000000 22 H 1.816794 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2693425 0.7694484 0.6259454 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4041912757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000167 0.000065 -0.000121 Rot= 1.000000 -0.000020 0.000005 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) = -0.201702003934 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.78D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.66D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=7.41D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912506 0.003444228 -0.000479678 2 1 -0.000153484 0.000229241 0.000010899 3 6 -0.001200858 0.003841743 0.000312939 4 1 -0.000063621 0.000692008 0.000234458 5 6 -0.001133378 -0.003236741 -0.002210740 6 1 -0.000025397 -0.000754945 -0.000321784 7 6 -0.003094281 -0.001284187 -0.001490551 8 1 -0.000156410 -0.000045012 -0.000155179 9 6 0.000270727 0.001773851 -0.000370716 10 6 -0.002498404 -0.001447885 0.000168024 11 8 0.003784392 -0.000268612 0.001555529 12 8 0.001766402 0.000032549 0.000941629 13 8 0.001532015 -0.002563280 0.001339997 14 8 -0.001372896 -0.000561615 0.000691360 15 6 0.002077826 -0.000448853 -0.000042364 16 1 0.000234678 0.000118219 0.000041106 17 1 0.000234696 -0.000042875 -0.000018588 18 1 0.000226013 -0.000185676 -0.000067154 19 6 0.001203184 0.000552327 -0.000063564 20 1 0.000055572 0.000023777 -0.000026820 21 1 0.000081066 0.000047371 -0.000031747 22 1 0.000144665 0.000084367 -0.000017056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841743 RMS 0.001325488 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 = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004178723 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 4.95954 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354670 1.350917 0.135269 2 1 0 -0.917001 2.067877 0.782175 3 6 0 0.476837 2.051885 -0.937892 4 1 0 0.138621 2.510401 -1.837102 5 6 0 1.650131 1.859812 -0.313198 6 1 0 2.668203 2.131443 -0.462877 7 6 0 1.047323 1.005257 0.797028 8 1 0 1.171618 1.387039 1.828834 9 6 0 -1.313514 0.279349 -0.324594 10 6 0 1.327972 -0.471819 0.743675 11 8 0 -1.311518 -0.429877 -1.300262 12 8 0 -2.372918 0.279033 0.560166 13 8 0 1.006287 -1.283105 1.578343 14 8 0 1.938272 -0.818227 -0.435827 15 6 0 1.813757 -2.217188 -0.822916 16 1 0 2.613692 -2.342902 -1.558593 17 1 0 1.942493 -2.876599 0.041931 18 1 0 0.821735 -2.337743 -1.276135 19 6 0 -3.441029 -0.678747 0.322004 20 1 0 -3.102741 -1.663666 0.658876 21 1 0 -4.253747 -0.291744 0.945751 22 1 0 -3.709757 -0.697785 -0.739398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117468 0.000000 3 C 1.527886 2.213971 0.000000 4 H 2.340510 2.858457 1.064522 0.000000 5 C 2.116441 2.798803 1.343039 2.242814 0.000000 6 H 3.178798 3.795771 2.243669 2.903599 1.064264 7 C 1.588392 2.233372 2.104954 3.166993 1.525203 8 H 2.280136 2.433386 2.929081 3.970909 2.245170 9 C 1.509674 2.140326 2.592947 3.061694 3.358747 10 C 2.554175 3.389903 3.149791 4.119297 2.580169 11 O 2.479423 3.275815 3.080368 3.322098 3.871477 12 O 2.324392 2.317099 3.675362 4.127194 4.409824 13 O 3.297384 3.944871 4.211166 5.177722 3.724297 14 O 3.207635 4.238597 3.259663 4.035106 2.696286 15 C 4.283873 5.328709 4.474992 5.117104 4.111996 16 H 5.032360 6.115551 4.926009 5.455098 4.488013 17 H 4.812231 5.759558 5.234325 5.983686 4.758695 18 H 4.120947 5.164236 4.416129 4.928066 4.385539 19 C 3.698651 3.758513 4.938963 5.257974 5.724305 20 H 4.112636 4.326325 5.400775 5.844585 5.995800 21 H 4.307902 4.090043 5.605278 5.906707 6.408582 22 H 4.027262 4.214684 5.012749 5.129077 5.954104 6 7 8 9 10 6 H 0.000000 7 C 2.341561 0.000000 8 H 2.836520 1.107172 0.000000 9 C 4.393568 2.712661 3.469886 0.000000 10 C 3.166854 1.504448 2.158094 2.946676 0.000000 11 O 4.806220 3.467329 4.388439 1.206206 3.338615 12 O 5.467260 3.504505 3.924402 1.380267 3.780746 13 O 4.311344 2.418417 2.686959 3.382885 1.207616 14 O 3.038764 2.374619 3.252637 3.433825 1.372476 15 C 4.446380 3.687247 4.520461 4.032474 2.395100 16 H 4.606878 4.383222 5.240868 4.880768 3.233337 17 H 5.085467 4.054665 4.686777 4.549278 2.579350 18 H 4.903515 3.940120 4.861816 3.509115 2.795994 19 C 6.770222 4.817345 5.273947 2.421230 4.792076 20 H 6.997498 4.936119 5.380126 2.818485 4.588999 21 H 7.467895 5.459458 5.747411 3.253444 5.588278 22 H 6.982791 5.281171 5.896621 2.620846 5.256357 11 12 13 14 15 11 O 0.000000 12 O 2.256173 0.000000 13 O 3.792966 3.859532 0.000000 14 O 3.385144 4.558765 2.267508 0.000000 15 C 3.631761 5.066782 2.700105 1.456857 0.000000 16 H 4.374206 6.019133 3.680664 2.010331 1.094038 17 H 4.286784 5.371159 2.403387 2.113094 1.095151 18 H 2.862045 4.519438 3.048666 2.064389 1.097292 19 C 2.688587 1.454277 4.660714 5.434210 5.593784 20 H 2.927275 2.077610 4.227808 5.227328 5.164693 21 H 3.704101 2.002993 5.389891 6.366085 6.606824 22 H 2.477477 2.104799 5.287305 5.657463 5.729291 16 17 18 19 20 16 H 0.000000 17 H 1.815769 0.000000 18 H 1.814089 1.812115 0.000000 19 C 6.554822 5.821623 4.845355 0.000000 20 H 6.168966 5.225535 4.427206 1.094527 0.000000 21 H 7.592148 6.774345 5.906217 1.095145 1.813638 22 H 6.585096 6.107834 4.848914 1.095058 1.804596 21 22 21 H 0.000000 22 H 1.816734 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680029 0.7706796 0.6261823 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4390327112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000202 0.000047 -0.000108 Rot= 1.000000 -0.000019 0.000002 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202239709344 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.00D-05 Max=8.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=3.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.34D-07 Max=7.32D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001616064 0.002991642 -0.000287120 2 1 -0.000125030 0.000189985 0.000032300 3 6 -0.001074972 0.003395093 0.000391762 4 1 -0.000060972 0.000608212 0.000226745 5 6 -0.001028514 -0.002827282 -0.002058458 6 1 -0.000039654 -0.000660564 -0.000305448 7 6 -0.002539683 -0.001125618 -0.001342926 8 1 -0.000108037 -0.000038635 -0.000142630 9 6 0.000230446 0.001602421 -0.000316142 10 6 -0.002214025 -0.001308421 0.000137970 11 8 0.003387202 -0.000135270 0.001399286 12 8 0.001404267 0.000143280 0.000681325 13 8 0.001206534 -0.002169425 0.001194980 14 8 -0.001491768 -0.000559536 0.000499303 15 6 0.002050788 -0.000483248 -0.000004543 16 1 0.000232435 0.000112188 0.000048160 17 1 0.000233166 -0.000035703 -0.000008432 18 1 0.000227731 -0.000196896 -0.000062991 19 6 0.001068901 0.000393084 -0.000031971 20 1 0.000063936 0.000018963 -0.000018213 21 1 0.000072128 0.000027767 -0.000022016 22 1 0.000121186 0.000057962 -0.000010942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395093 RMS 0.001167457 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 = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004763777 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 5.13668 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359013 1.359008 0.134720 2 1 0 -0.920933 2.073920 0.783649 3 6 0 0.473600 2.061195 -0.936749 4 1 0 0.135995 2.530711 -1.830426 5 6 0 1.647471 1.852054 -0.318834 6 1 0 2.668316 2.110417 -0.473357 7 6 0 1.040638 1.002152 0.793337 8 1 0 1.168628 1.385855 1.824196 9 6 0 -1.312876 0.283838 -0.325348 10 6 0 1.321927 -0.475367 0.743960 11 8 0 -1.304513 -0.430067 -1.297424 12 8 0 -2.370224 0.279473 0.561401 13 8 0 1.008575 -1.287498 1.580847 14 8 0 1.934907 -0.819436 -0.434940 15 6 0 1.819706 -2.218664 -0.822849 16 1 0 2.621922 -2.339215 -1.556953 17 1 0 1.950573 -2.877793 0.041862 18 1 0 0.829428 -2.344845 -1.278331 19 6 0 -3.438081 -0.677813 0.321948 20 1 0 -3.100359 -1.663088 0.658380 21 1 0 -4.251394 -0.291114 0.945133 22 1 0 -3.705909 -0.696197 -0.739703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117123 0.000000 3 C 1.527860 2.214645 0.000000 4 H 2.340880 2.856421 1.064462 0.000000 5 C 2.115368 2.803817 1.342957 2.242776 0.000000 6 H 3.177907 3.803170 2.243643 2.903607 1.064309 7 C 1.587497 2.235294 2.106253 3.168438 1.525615 8 H 2.277880 2.433605 2.926084 3.966521 2.244818 9 C 1.509142 2.141936 2.593127 3.068049 3.350074 10 C 2.561574 3.395712 3.158891 4.131634 2.579225 11 O 2.479071 3.278407 3.081908 3.335470 3.857450 12 O 2.322159 2.317300 3.675094 4.131590 4.403373 13 O 3.311431 3.956976 4.223534 5.193929 3.724750 14 O 3.214373 4.244089 3.268833 4.050549 2.689416 15 C 4.296916 5.340245 4.488003 5.138741 4.105416 16 H 5.042279 6.124214 4.935945 5.474559 4.477637 17 H 4.826312 5.771937 5.247164 6.004171 4.753254 18 H 4.138553 5.180831 4.433563 4.955472 4.382213 19 C 3.696533 3.757824 4.938394 5.263208 5.716089 20 H 4.113667 4.327912 5.402583 5.852870 5.987742 21 H 4.304684 4.087962 5.603606 5.908942 6.402139 22 H 4.023704 4.213104 5.011021 5.134475 5.943853 6 7 8 9 10 6 H 0.000000 7 C 2.341388 0.000000 8 H 2.837746 1.107375 0.000000 9 C 4.382715 2.703047 3.463069 0.000000 10 C 3.159257 1.504867 2.157443 2.943128 0.000000 11 O 4.787120 3.452864 4.377044 1.206093 3.326784 12 O 5.459850 3.494287 3.916913 1.379973 3.772942 13 O 4.303525 2.421508 2.689174 3.389958 1.207529 14 O 3.020497 2.372038 3.248721 3.431810 1.372564 15 C 4.425294 3.686823 4.519216 4.040185 2.396197 16 H 4.579908 4.380531 5.236447 4.886706 3.233901 17 H 5.065851 4.055449 4.686880 4.558602 2.580656 18 H 4.886599 3.941929 4.864037 3.522444 2.797707 19 C 6.759795 4.806602 5.266616 2.420798 4.782965 20 H 6.985540 4.926416 5.373958 2.820166 4.579805 21 H 7.460687 5.449879 5.741221 3.252626 5.579993 22 H 6.969847 5.269185 5.888092 2.618924 5.246824 11 12 13 14 15 11 O 0.000000 12 O 2.257081 0.000000 13 O 3.790780 3.861470 0.000000 14 O 3.374808 4.553509 2.267283 0.000000 15 C 3.631122 5.070735 2.702362 1.456566 0.000000 16 H 4.373683 6.022165 3.681683 2.010132 1.094071 17 H 4.287264 5.376573 2.405176 2.112917 1.095126 18 H 2.867131 4.528733 3.053682 2.064041 1.097286 19 C 2.689954 1.453979 4.661469 5.427885 5.597242 20 H 2.927554 2.077509 4.227925 5.221207 5.168147 21 H 3.705735 2.002903 5.391121 6.360349 6.610557 22 H 2.479633 2.104485 5.287812 5.650387 5.732124 16 17 18 19 20 16 H 0.000000 17 H 1.815760 0.000000 18 H 1.814029 1.812156 0.000000 19 C 6.558519 5.827174 4.852991 0.000000 20 H 6.173277 5.231397 4.433832 1.094536 0.000000 21 H 7.595895 6.780206 5.914080 1.095159 1.813676 22 H 6.588540 6.112773 4.855660 1.095067 1.804496 21 22 21 H 0.000000 22 H 1.816677 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2666637 0.7718818 0.6263776 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4708098504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000241 0.000024 -0.000093 Rot= 1.000000 -0.000017 0.000000 -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) = -0.202713108388 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.03D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.67D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=3.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.27D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.62D-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 -0.001340533 0.002558918 -0.000108323 2 1 -0.000099244 0.000153836 0.000050074 3 6 -0.000960779 0.002961881 0.000452821 4 1 -0.000059437 0.000527535 0.000217229 5 6 -0.000929224 -0.002437803 -0.001899143 6 1 -0.000051408 -0.000570928 -0.000286918 7 6 -0.002039287 -0.000975368 -0.001196560 8 1 -0.000066047 -0.000033544 -0.000129835 9 6 0.000198579 0.001427324 -0.000248547 10 6 -0.001936981 -0.001167675 0.000096177 11 8 0.003000709 -0.000000405 0.001244848 12 8 0.001064780 0.000255164 0.000450331 13 8 0.000904792 -0.001798991 0.001040191 14 8 -0.001565629 -0.000559887 0.000311530 15 6 0.002009475 -0.000516796 0.000044123 16 1 0.000227552 0.000103682 0.000055589 17 1 0.000229381 -0.000028161 0.000002895 18 1 0.000228293 -0.000205403 -0.000056523 19 6 0.000948569 0.000248757 -0.000008754 20 1 0.000072293 0.000014785 -0.000010875 21 1 0.000063345 0.000008984 -0.000014181 22 1 0.000100799 0.000034094 -0.000006149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000709 RMS 0.001020508 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= -0.0000003468 Current lowest Hessian eigenvalue = 0.0000003398 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.005459944 at pt 36 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 5.31380 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363099 1.366855 0.134660 2 1 0 -0.924459 2.079468 0.785988 3 6 0 0.470247 2.070426 -0.935273 4 1 0 0.133016 2.550814 -1.823229 5 6 0 1.644767 1.844448 -0.324730 6 1 0 2.668041 2.089824 -0.484560 7 6 0 1.034583 0.999089 0.789600 8 1 0 1.166763 1.384693 1.819434 9 6 0 -1.312248 0.288391 -0.325972 10 6 0 1.315924 -0.478959 0.744133 11 8 0 -1.297460 -0.429952 -1.294560 12 8 0 -2.367963 0.280252 0.562273 13 8 0 1.010471 -1.291626 1.583306 14 8 0 1.930934 -0.820812 -0.434383 15 6 0 1.826347 -2.220467 -0.822589 16 1 0 2.631147 -2.335408 -1.554823 17 1 0 1.959621 -2.878881 0.042263 18 1 0 0.838111 -2.353275 -1.280585 19 6 0 -3.435093 -0.677203 0.321947 20 1 0 -3.097316 -1.662574 0.658075 21 1 0 -4.249049 -0.291116 0.944699 22 1 0 -3.702258 -0.695277 -0.739878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116768 0.000000 3 C 1.527821 2.215406 0.000000 4 H 2.341200 2.854545 1.064407 0.000000 5 C 2.114394 2.808888 1.342880 2.242732 0.000000 6 H 3.177095 3.810572 2.243617 2.903602 1.064352 7 C 1.586731 2.237204 2.107469 3.169787 1.526004 8 H 2.275798 2.433913 2.922974 3.962003 2.244393 9 C 1.508691 2.143547 2.593104 3.073942 3.341445 10 C 2.568580 3.400973 3.167797 4.143687 2.578532 11 O 2.478753 3.281006 3.083142 3.348241 3.843198 12 O 2.320137 2.317527 3.674616 4.135331 4.397213 13 O 3.324573 3.967865 4.235384 5.209487 3.725304 14 O 3.220603 4.249024 3.277767 4.065620 2.682821 15 C 4.310322 5.351999 4.501496 5.160791 4.099313 16 H 5.052386 6.132932 4.946181 5.494348 4.467356 17 H 4.840438 5.784140 5.260176 6.024793 4.748016 18 H 4.157546 5.198710 4.452381 4.984146 4.380095 19 C 3.694644 3.757373 4.937788 5.268137 5.708055 20 H 4.114285 4.329036 5.403846 5.860422 5.979336 21 H 4.301818 4.086289 5.602047 5.911047 6.396026 22 H 4.020844 4.212321 5.009700 5.140047 5.934074 6 7 8 9 10 6 H 0.000000 7 C 2.341233 0.000000 8 H 2.838915 1.107574 0.000000 9 C 4.371844 2.693921 3.456897 0.000000 10 C 3.152230 1.505272 2.156784 2.939599 0.000000 11 O 4.767659 3.438649 4.366038 1.205984 3.314883 12 O 5.452683 3.485072 3.910822 1.379702 3.765699 13 O 4.296255 2.424443 2.691257 3.396590 1.207452 14 O 3.002940 2.369307 3.244673 3.429332 1.372589 15 C 4.404693 3.686676 4.518021 4.048676 2.397499 16 H 4.552966 4.377693 5.231556 4.893338 3.234411 17 H 5.046527 4.056212 4.686685 4.568626 2.581975 18 H 4.870671 3.944947 4.867292 3.537475 2.800152 19 C 6.749455 4.796526 5.260319 2.420463 4.773856 20 H 6.973195 4.916741 5.368142 2.821539 4.570015 21 H 7.453710 5.441090 5.736246 3.251958 5.571753 22 H 6.957204 5.258122 5.880792 2.617455 5.237484 11 12 13 14 15 11 O 0.000000 12 O 2.257918 0.000000 13 O 3.788290 3.863563 0.000000 14 O 3.363809 4.548206 2.267153 0.000000 15 C 3.631373 5.075793 2.704945 1.456254 0.000000 16 H 4.374066 6.026182 3.682923 2.009897 1.094112 17 H 4.288698 5.383169 2.407297 2.112738 1.095098 18 H 2.874027 4.539878 3.059196 2.063677 1.097274 19 C 2.691413 1.453700 4.661715 5.420969 5.601284 20 H 2.927733 2.077428 4.227005 5.213955 5.171660 21 H 3.707484 2.002797 5.391790 6.354104 6.614843 22 H 2.482161 2.104186 5.287971 5.642867 5.735723 16 17 18 19 20 16 H 0.000000 17 H 1.815762 0.000000 18 H 1.813975 1.812174 0.000000 19 C 6.562863 5.833400 4.861851 0.000000 20 H 6.177775 5.237484 4.441065 1.094546 0.000000 21 H 7.600252 6.786642 5.923140 1.095175 1.813709 22 H 6.592889 6.118558 4.863771 1.095070 1.804409 21 22 21 H 0.000000 22 H 1.816625 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653432 0.7730484 0.6265261 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4996218021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000285 -0.000004 -0.000073 Rot= 1.000000 -0.000013 -0.000003 -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) = -0.203127180183 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.35D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-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 -0.001089089 0.002154648 0.000053457 2 1 -0.000075987 0.000121271 0.000064434 3 6 -0.000858214 0.002547831 0.000496228 4 1 -0.000058711 0.000450639 0.000205655 5 6 -0.000835293 -0.002069241 -0.001734449 6 1 -0.000060541 -0.000486234 -0.000266528 7 6 -0.001592439 -0.000834218 -0.001053929 8 1 -0.000030165 -0.000029649 -0.000117091 9 6 0.000170022 0.001258075 -0.000175464 10 6 -0.001670245 -0.001028111 0.000045472 11 8 0.002626197 0.000128498 0.001096191 12 8 0.000752524 0.000360625 0.000251741 13 8 0.000632062 -0.001460584 0.000876534 14 8 -0.001593119 -0.000563223 0.000134127 15 6 0.001953437 -0.000548353 0.000103047 16 1 0.000220013 0.000093007 0.000063216 17 1 0.000223265 -0.000020397 0.000015055 18 1 0.000227726 -0.000210889 -0.000047694 19 6 0.000840386 0.000120486 0.000005893 20 1 0.000079943 0.000011253 -0.000004944 21 1 0.000054782 -0.000008483 -0.000008299 22 1 0.000083444 0.000013046 -0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626197 RMS 0.000886357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.006271049 at pt 36 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 5.49089 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366883 1.374384 0.135171 2 1 0 -0.927517 2.084457 0.789272 3 6 0 0.466757 2.079496 -0.933449 4 1 0 0.129600 2.570520 -1.815534 5 6 0 1.642025 1.837076 -0.330860 6 1 0 2.667359 2.069877 -0.496459 7 6 0 1.029242 0.996090 0.785840 8 1 0 1.166125 1.383525 1.814580 9 6 0 -1.311637 0.292993 -0.326408 10 6 0 1.310022 -0.482564 0.744131 11 8 0 -1.290416 -0.429463 -1.291684 12 8 0 -2.366219 0.281433 0.562754 13 8 0 1.011915 -1.295442 1.585643 14 8 0 1.926361 -0.822393 -0.434227 15 6 0 1.833737 -2.222661 -0.822041 16 1 0 2.641422 -2.331600 -1.552084 17 1 0 1.969698 -2.879819 0.043311 18 1 0 0.847873 -2.363184 -1.282791 19 6 0 -3.432055 -0.676961 0.321986 20 1 0 -3.093500 -1.662131 0.657960 21 1 0 -4.246745 -0.291876 0.944426 22 1 0 -3.698789 -0.695112 -0.739944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116406 0.000000 3 C 1.527772 2.216256 0.000000 4 H 2.341471 2.852853 1.064356 0.000000 5 C 2.113523 2.813972 1.342809 2.242683 0.000000 6 H 3.176364 3.817911 2.243591 2.903588 1.064391 7 C 1.586077 2.239076 2.108581 3.171015 1.526362 8 H 2.273898 2.434317 2.919787 3.957407 2.243904 9 C 1.508318 2.145142 2.592832 3.079252 3.332917 10 C 2.575092 3.405615 3.176401 4.155311 2.578094 11 O 2.478446 3.283576 3.083969 3.360173 3.828785 12 O 2.318343 2.317773 3.673882 4.138271 4.391423 13 O 3.336604 3.977351 4.246556 5.224189 3.725949 14 O 3.226299 4.253392 3.286431 4.080223 2.676623 15 C 4.324086 5.363965 4.515485 5.183213 4.093835 16 H 5.062711 6.141729 4.956778 5.514475 4.457358 17 H 4.854512 5.796063 5.273301 6.045450 4.743045 18 H 4.177997 5.217947 4.472661 5.014097 4.379388 19 C 3.692993 3.757193 4.937095 5.272619 5.700252 20 H 4.114386 4.329625 5.404423 5.867016 5.970546 21 H 4.299377 4.085132 5.600617 5.912959 6.390336 22 H 4.018736 4.212417 5.008759 5.145659 5.924831 6 7 8 9 10 6 H 0.000000 7 C 2.341097 0.000000 8 H 2.840014 1.107768 0.000000 9 C 4.361037 2.685360 3.451434 0.000000 10 C 3.145852 1.505654 2.156121 2.936092 0.000000 11 O 4.747954 3.424780 4.355502 1.205882 3.302974 12 O 5.445858 3.477019 3.906294 1.379451 3.759167 13 O 4.289640 2.427160 2.693151 3.402640 1.207386 14 O 2.986331 2.366488 3.240550 3.426418 1.372547 15 C 4.384839 3.686849 4.516864 4.058023 2.398981 16 H 4.526368 4.374761 5.226192 4.900760 3.234836 17 H 5.027680 4.056905 4.686067 4.579365 2.583244 18 H 4.856014 3.949284 4.871634 3.554354 2.803341 19 C 6.739274 4.787215 5.255160 2.420206 4.764796 20 H 6.960464 4.907086 5.362667 2.822503 4.559584 21 H 7.447070 5.433235 5.732652 3.251453 5.563644 22 H 6.944947 5.248091 5.874837 2.616459 5.228368 11 12 13 14 15 11 O 0.000000 12 O 2.258687 0.000000 13 O 3.785454 3.865828 0.000000 14 O 3.352205 4.542977 2.267126 0.000000 15 C 3.632693 5.082104 2.707780 1.455929 0.000000 16 H 4.375533 6.031331 3.684324 2.009632 1.094159 17 H 4.291247 5.391059 2.409644 2.112563 1.095070 18 H 2.882991 4.553068 3.065109 2.063306 1.097253 19 C 2.692917 1.453442 4.661353 5.413467 5.605939 20 H 2.927746 2.077364 4.224866 5.205481 5.175159 21 H 3.709312 2.002681 5.391828 6.347390 6.619713 22 H 2.485004 2.103902 5.287672 5.634888 5.740121 16 17 18 19 20 16 H 0.000000 17 H 1.815776 0.000000 18 H 1.813928 1.812167 0.000000 19 C 6.567883 5.840306 4.872005 0.000000 20 H 6.182380 5.243714 4.448867 1.094558 0.000000 21 H 7.605254 6.793646 5.933460 1.095191 1.813735 22 H 6.598177 6.125208 4.873323 1.095067 1.804337 21 22 21 H 0.000000 22 H 1.816578 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640612 0.7741689 0.6266182 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5251679682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000332 -0.000037 -0.000048 Rot= 1.000000 -0.000009 -0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203487546531 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.11D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.36D-07 Max=7.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.91D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 -0.000864633 0.001786150 0.000193943 2 1 -0.000055270 0.000092693 0.000075383 3 6 -0.000766919 0.002160631 0.000522120 4 1 -0.000058489 0.000378779 0.000192026 5 6 -0.000746722 -0.001724275 -0.001566729 6 1 -0.000066857 -0.000407111 -0.000244664 7 6 -0.001200833 -0.000703738 -0.000918411 8 1 -0.000000408 -0.000026852 -0.000104751 9 6 0.000141700 0.001101119 -0.000102086 10 6 -0.001417372 -0.000892618 -0.000011121 11 8 0.002265853 0.000245702 0.000957187 12 8 0.000472069 0.000452871 0.000088166 13 8 0.000393468 -0.001161459 0.000706546 14 8 -0.001573689 -0.000569653 -0.000026792 15 6 0.001882770 -0.000576469 0.000170682 16 1 0.000209934 0.000080573 0.000070740 17 1 0.000214824 -0.000012568 0.000027559 18 1 0.000226043 -0.000213063 -0.000036572 19 6 0.000742742 0.000009808 0.000012071 20 1 0.000086195 0.000008446 -0.000000528 21 1 0.000046557 -0.000024105 -0.000004378 22 1 0.000069037 -0.000004862 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265853 RMS 0.000766606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.007187524 at pt 36 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 5.66796 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370316 1.381516 0.136321 2 1 0 -0.930034 2.088829 0.793567 3 6 0 0.463113 2.088311 -0.931273 4 1 0 0.125673 2.589598 -1.807401 5 6 0 1.639255 1.830049 -0.337179 6 1 0 2.666257 2.050853 -0.508974 7 6 0 1.024701 0.993184 0.782084 8 1 0 1.166801 1.382321 1.809676 9 6 0 -1.311064 0.297628 -0.326598 10 6 0 1.304300 -0.486145 0.743881 11 8 0 -1.283471 -0.428534 -1.288808 12 8 0 -2.365081 0.283071 0.562827 13 8 0 1.012852 -1.298910 1.587757 14 8 0 1.921237 -0.824219 -0.434539 15 6 0 1.841911 -2.225314 -0.821092 16 1 0 2.652764 -2.327950 -1.548610 17 1 0 1.980823 -2.880559 0.045207 18 1 0 0.858771 -2.374686 -1.284797 19 6 0 -3.428968 -0.677131 0.322038 20 1 0 -3.088826 -1.661765 0.658021 21 1 0 -4.244526 -0.293508 0.944271 22 1 0 -3.695479 -0.695777 -0.739931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116042 0.000000 3 C 1.527717 2.217191 0.000000 4 H 2.341692 2.851372 1.064309 0.000000 5 C 2.112761 2.819007 1.342742 2.242632 0.000000 6 H 3.175719 3.825097 2.243564 2.903571 1.064425 7 C 1.585523 2.240884 2.109569 3.172101 1.526686 8 H 2.272190 2.434820 2.916574 3.952810 2.243359 9 C 1.508016 2.146708 2.592273 3.083847 3.324576 10 C 2.581012 3.409576 3.184581 4.166340 2.577914 11 O 2.478129 3.286080 3.084298 3.371015 3.814332 12 O 2.316803 2.318051 3.672861 4.140278 4.386098 13 O 3.347313 3.985263 4.256876 5.237812 3.726680 14 O 3.231464 4.257210 3.294799 4.094257 2.670979 15 C 4.338180 5.376117 4.529965 5.205925 4.089158 16 H 5.073278 6.150624 4.967801 5.534930 4.447890 17 H 4.868412 5.807577 5.286457 6.066000 4.738430 18 H 4.199914 5.238548 4.494426 5.045261 4.380289 19 C 3.691594 3.757332 4.936269 5.276504 5.692750 20 H 4.113882 4.329631 5.404183 5.872426 5.961370 21 H 4.297440 4.084617 5.599339 5.914612 6.385177 22 H 4.017421 4.213470 5.008158 5.151153 5.916198 6 7 8 9 10 6 H 0.000000 7 C 2.340983 0.000000 8 H 2.841028 1.107955 0.000000 9 C 4.350418 2.677456 3.446743 0.000000 10 C 3.140212 1.506004 2.155455 2.932635 0.000000 11 O 4.728197 3.411383 4.345530 1.205787 3.291155 12 O 5.439501 3.470296 3.903482 1.379218 3.753509 13 O 4.283800 2.429597 2.694800 3.407972 1.207335 14 O 2.970965 2.363663 3.236432 3.423150 1.372436 15 C 4.366069 3.687375 4.515721 4.068293 2.400599 16 H 4.500549 4.371803 5.220372 4.909064 3.235138 17 H 5.009567 4.057467 4.684883 4.590820 2.584386 18 H 4.842964 3.955006 4.877063 3.573176 2.807243 19 C 6.729356 4.778782 5.251238 2.420000 4.755864 20 H 6.947401 4.897473 5.357530 2.822965 4.548517 21 H 7.440892 5.426475 5.730601 3.251115 5.555783 22 H 6.933181 5.239200 5.870328 2.615939 5.219524 11 12 13 14 15 11 O 0.000000 12 O 2.259384 0.000000 13 O 3.782233 3.868279 0.000000 14 O 3.340134 4.537990 2.267196 0.000000 15 C 3.635271 5.089795 2.710741 1.455604 0.000000 16 H 4.378268 6.037746 3.685789 2.009352 1.094212 17 H 4.295072 5.400312 2.412062 2.112402 1.095042 18 H 2.894257 4.568436 3.071254 2.062940 1.097223 19 C 2.694398 1.453211 4.660302 5.405435 5.611219 20 H 2.927509 2.077319 4.221354 5.195758 5.178564 21 H 3.711162 2.002562 5.391190 6.340300 6.625186 22 H 2.488065 2.103635 5.286803 5.626478 5.745325 16 17 18 19 20 16 H 0.000000 17 H 1.815801 0.000000 18 H 1.813889 1.812131 0.000000 19 C 6.573583 5.847869 4.883473 0.000000 20 H 6.186993 5.249985 4.457165 1.094571 0.000000 21 H 7.610915 6.801185 5.945055 1.095206 1.813755 22 H 6.604404 6.132709 4.884343 1.095059 1.804282 21 22 21 H 0.000000 22 H 1.816538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2628387 0.7752281 0.6266395 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5466973733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000381 -0.000074 -0.000018 Rot= 1.000000 -0.000003 -0.000006 -0.000035 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) = -0.203800408993 A.U. after 12 cycles NFock= 11 Conv=0.22D-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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.37D-07 Max=7.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669779 0.001459402 0.000308697 2 1 -0.000037201 0.000068381 0.000082866 3 6 -0.000686410 0.001808868 0.000531262 4 1 -0.000058442 0.000313536 0.000176660 5 6 -0.000663839 -0.001407147 -0.001399172 6 1 -0.000070194 -0.000334530 -0.000221843 7 6 -0.000867095 -0.000586065 -0.000793812 8 1 0.000023099 -0.000025040 -0.000093175 9 6 0.000111994 0.000960539 -0.000032340 10 6 -0.001182424 -0.000764494 -0.000070337 11 8 0.001923051 0.000346665 0.000831034 12 8 0.000227924 0.000526136 -0.000038523 13 8 0.000193299 -0.000906782 0.000534696 14 8 -0.001508399 -0.000578698 -0.000165434 15 6 0.001798469 -0.000599466 0.000244224 16 1 0.000197635 0.000066921 0.000077717 17 1 0.000204196 -0.000004854 0.000039751 18 1 0.000223201 -0.000211733 -0.000023441 19 6 0.000654232 -0.000081457 0.000010436 20 1 0.000090407 0.000006480 0.000002326 21 1 0.000038827 -0.000037354 -0.000002344 22 1 0.000057451 -0.000019308 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923051 RMS 0.000662432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.008183417 at pt 36 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 5.84501 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373358 1.388174 0.138147 2 1 0 -0.931946 2.092544 0.798892 3 6 0 0.459313 2.096775 -0.928762 4 1 0 0.121187 2.607807 -1.798923 5 6 0 1.636475 1.823497 -0.343612 6 1 0 2.664739 2.033072 -0.521962 7 6 0 1.021029 0.990401 0.778358 8 1 0 1.168823 1.381040 1.804770 9 6 0 -1.310561 0.302283 -0.326489 10 6 0 1.298852 -0.489654 0.743306 11 8 0 -1.276751 -0.427111 -1.285946 12 8 0 -2.364624 0.285195 0.562501 13 8 0 1.013249 -1.302006 1.589528 14 8 0 1.915677 -0.826328 -0.435369 15 6 0 1.850865 -2.228480 -0.819616 16 1 0 2.665123 -2.324656 -1.544290 17 1 0 1.992959 -2.881052 0.048154 18 1 0 0.870801 -2.387819 -1.286409 19 6 0 -3.425848 -0.677738 0.322069 20 1 0 -3.083261 -1.661480 0.658229 21 1 0 -4.242450 -0.296095 0.944175 22 1 0 -3.692302 -0.697306 -0.739886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115680 0.000000 3 C 1.527662 2.218198 0.000000 4 H 2.341862 2.850127 1.064266 0.000000 5 C 2.112114 2.823913 1.342681 2.242581 0.000000 6 H 3.175165 3.832015 2.243535 2.903551 1.064452 7 C 1.585058 2.242599 2.110414 3.173026 1.526970 8 H 2.270684 2.435417 2.913396 3.948303 2.242769 9 C 1.507779 2.148224 2.591407 3.087621 3.316535 10 C 2.586260 3.412813 3.192218 4.176612 2.577993 11 O 2.477785 3.288479 3.084071 3.380547 3.800014 12 O 2.315552 2.318395 3.671554 4.141268 4.381347 13 O 3.356523 3.991473 4.266185 5.250143 3.727493 14 O 3.236143 4.260536 3.302873 4.107646 2.666073 15 C 4.352546 5.388399 4.544905 5.228814 4.085469 16 H 5.084099 6.159632 4.979310 5.555685 4.439248 17 H 4.881992 5.818533 5.299547 6.086279 4.734273 18 H 4.223200 5.260421 4.517613 5.077487 4.382956 19 C 3.690463 3.757841 4.935279 5.279666 5.685633 20 H 4.112718 4.329046 5.403041 5.876469 5.951861 21 H 4.296082 4.084867 5.598240 5.915958 6.380660 22 H 4.016909 4.215526 5.007841 5.156358 5.908243 6 7 8 9 10 6 H 0.000000 7 C 2.340893 0.000000 8 H 2.841935 1.108135 0.000000 9 C 4.340145 2.670301 3.442867 0.000000 10 C 3.135395 1.506313 2.154788 2.929277 0.000000 11 O 4.708664 3.398600 4.336216 1.205701 3.279559 12 O 5.433749 3.465048 3.902480 1.379001 3.748884 13 O 4.278849 2.431704 2.696158 3.412471 1.207300 14 O 2.957154 2.360939 3.232413 3.419683 1.372260 15 C 4.348771 3.688271 4.514557 4.079528 2.402282 16 H 4.476042 4.368907 5.214145 4.918324 3.235278 17 H 4.992488 4.057831 4.682983 4.602958 2.585305 18 H 4.831860 3.962096 4.883494 3.593945 2.811761 19 C 6.719832 4.771332 5.248616 2.419816 4.747168 20 H 6.934124 4.887955 5.352729 2.822853 4.536885 21 H 7.435311 5.420958 5.730208 3.250940 5.548319 22 H 6.922025 5.231530 5.867310 2.615867 5.211007 11 12 13 14 15 11 O 0.000000 12 O 2.260001 0.000000 13 O 3.778609 3.870919 0.000000 14 O 3.327830 4.533454 2.267345 0.000000 15 C 3.639282 5.098936 2.713656 1.455292 0.000000 16 H 4.382441 6.045515 3.687183 2.009070 1.094267 17 H 4.300309 5.410933 2.414343 2.112263 1.095019 18 H 2.907982 4.586006 3.077385 2.062593 1.097182 19 C 2.695765 1.453012 4.658513 5.397007 5.617112 20 H 2.926937 2.077293 4.216388 5.184864 5.181805 21 H 3.712947 2.002450 5.389871 6.332994 6.631256 22 H 2.491200 2.103390 5.285266 5.617723 5.751308 16 17 18 19 20 16 H 0.000000 17 H 1.815836 0.000000 18 H 1.813858 1.812064 0.000000 19 C 6.579937 5.856030 4.896200 0.000000 20 H 6.191510 5.256191 4.465847 1.094586 0.000000 21 H 7.617223 6.809198 5.957865 1.095219 1.813770 22 H 6.611519 6.141005 4.896778 1.095047 1.804242 21 22 21 H 0.000000 22 H 1.816505 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616972 0.7762065 0.6265717 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5630047769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000430 -0.000115 0.000018 Rot= 1.000000 0.000005 -0.000006 -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) = -0.204072323798 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.52D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.38D-07 Max=7.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.92D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.46D-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 -0.000506446 0.001178458 0.000394329 2 1 -0.000021930 0.000048420 0.000086925 3 6 -0.000616111 0.001500382 0.000525501 4 1 -0.000058248 0.000256429 0.000160213 5 6 -0.000587367 -0.001122920 -0.001235812 6 1 -0.000070576 -0.000269623 -0.000198747 7 6 -0.000593152 -0.000483414 -0.000683679 8 1 0.000040349 -0.000024057 -0.000082673 9 6 0.000080454 0.000838415 0.000030449 10 6 -0.000969573 -0.000647163 -0.000128665 11 8 0.001602218 0.000427995 0.000719714 12 8 0.000024089 0.000576218 -0.000127907 13 8 0.000034024 -0.000698745 0.000367214 14 8 -0.001400856 -0.000589173 -0.000276922 15 6 0.001702754 -0.000615666 0.000319506 16 1 0.000183698 0.000052717 0.000083585 17 1 0.000191711 0.000002520 0.000050837 18 1 0.000219057 -0.000206893 -0.000008892 19 6 0.000573611 -0.000151575 0.000002383 20 1 0.000092066 0.000005460 0.000003686 21 1 0.000031762 -0.000047742 -0.000002001 22 1 0.000048464 -0.000030041 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702754 RMS 0.000574192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.009221174 at pt 36 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.02202 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375985 1.394299 0.140639 2 1 0 -0.933209 2.095592 0.805199 3 6 0 0.455368 2.104813 -0.925950 4 1 0 0.116137 2.624947 -1.790221 5 6 0 1.633704 1.817547 -0.350068 6 1 0 2.662832 2.016839 -0.535219 7 6 0 1.018254 0.987765 0.774680 8 1 0 1.172138 1.379642 1.799912 9 6 0 -1.310176 0.306942 -0.326044 10 6 0 1.293774 -0.493048 0.742338 11 8 0 -1.270402 -0.425164 -1.283111 12 8 0 -2.364891 0.287795 0.561821 13 8 0 1.013103 -1.304728 1.590831 14 8 0 1.909865 -0.828755 -0.436729 15 6 0 1.860545 -2.232193 -0.817493 16 1 0 2.678371 -2.321931 -1.539050 17 1 0 2.005994 -2.881262 0.052325 18 1 0 0.883886 -2.402516 -1.287410 19 6 0 -3.422731 -0.678776 0.322041 20 1 0 -3.076856 -1.661274 0.658534 21 1 0 -4.240583 -0.299650 0.944057 22 1 0 -3.689225 -0.699671 -0.739865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115325 0.000000 3 C 1.527610 2.219258 0.000000 4 H 2.341987 2.849131 1.064228 0.000000 5 C 2.111583 2.828603 1.342624 2.242531 0.000000 6 H 3.174705 3.838546 2.243504 2.903529 1.064473 7 C 1.584670 2.244197 2.111108 3.173783 1.527211 8 H 2.269380 2.436088 2.910319 3.943980 2.242146 9 C 1.507598 2.149671 2.590246 3.090523 3.308918 10 C 2.590794 3.415327 3.199217 4.185997 2.578323 11 O 2.477396 3.290737 3.083283 3.388633 3.786048 12 O 2.314625 2.318852 3.669997 4.141241 4.377265 13 O 3.364129 3.995938 4.274368 5.261027 3.728382 14 O 3.240437 4.263480 3.310698 4.120371 2.662083 15 C 4.367096 5.400733 4.560253 5.251759 4.082932 16 H 5.095175 6.168754 4.991362 5.576713 4.431736 17 H 4.895104 5.828791 5.312477 6.106134 4.730679 18 H 4.247634 5.283353 4.542059 5.110542 4.387455 19 C 3.689607 3.758760 4.934116 5.282028 5.678987 20 H 4.110893 4.327906 5.400982 5.879056 5.942125 21 H 4.295353 4.085974 5.597350 5.916972 6.376875 22 H 4.017157 4.218571 5.007735 5.161115 5.901009 6 7 8 9 10 6 H 0.000000 7 C 2.340826 0.000000 8 H 2.842715 1.108309 0.000000 9 C 4.330392 2.663963 3.439805 0.000000 10 C 3.131454 1.506574 2.154118 2.926086 0.000000 11 O 4.689675 3.386565 4.327627 1.205628 3.268340 12 O 5.428728 3.461349 3.903277 1.378802 3.745415 13 O 4.274868 2.433445 2.697192 3.416067 1.207287 14 O 2.945176 2.358438 3.228595 3.416244 1.372030 15 C 4.333314 3.689526 4.513321 4.091723 2.403940 16 H 4.453407 4.366168 5.207595 4.928576 3.235221 17 H 4.976749 4.057930 4.680243 4.615711 2.585912 18 H 4.822980 3.970425 4.890742 3.616530 2.816727 19 C 6.710835 4.764933 5.247285 2.419616 4.738835 20 H 6.920808 4.878609 5.348257 2.822131 4.524841 21 H 7.430446 5.416779 5.731497 3.250907 5.541408 22 H 6.911580 5.225098 5.865736 2.616178 5.202874 11 12 13 14 15 11 O 0.000000 12 O 2.260529 0.000000 13 O 3.774595 3.873737 0.000000 14 O 3.315622 4.529606 2.267539 0.000000 15 C 3.644857 5.109517 2.716317 1.455009 0.000000 16 H 4.388170 6.054653 3.688357 2.008802 1.094320 17 H 4.307038 5.422836 2.416256 2.112155 1.095002 18 H 2.924191 4.605647 3.083197 2.062283 1.097130 19 C 2.696915 1.452852 4.655992 5.388395 5.623580 20 H 2.925958 2.077286 4.209996 5.173014 5.184838 21 H 3.714567 2.002353 5.387924 6.325704 6.637888 22 H 2.494228 2.103173 5.283004 5.608776 5.758003 16 17 18 19 20 16 H 0.000000 17 H 1.815879 0.000000 18 H 1.813834 1.811964 0.000000 19 C 6.586885 5.864703 4.910046 0.000000 20 H 6.195844 5.262246 4.474776 1.094604 0.000000 21 H 7.624131 6.817598 5.971739 1.095227 1.813781 22 H 6.619419 6.149994 4.910482 1.095035 1.804217 21 22 21 H 0.000000 22 H 1.816482 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606554 0.7770818 0.6263943 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5725309270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000475 -0.000157 0.000057 Rot= 1.000000 0.000014 -0.000005 -0.000054 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) = -0.204309803338 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.24D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.94D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.39D-07 Max=7.01D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-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 -0.000375136 0.000944599 0.000449758 2 1 -0.000009556 0.000032637 0.000087825 3 6 -0.000555294 0.001240199 0.000507830 4 1 -0.000057618 0.000208454 0.000143612 5 6 -0.000518379 -0.000876106 -0.001081219 6 1 -0.000068368 -0.000213382 -0.000176179 7 6 -0.000378510 -0.000397376 -0.000590476 8 1 0.000051656 -0.000023692 -0.000073436 9 6 0.000047654 0.000734882 0.000083433 10 6 -0.000782308 -0.000543618 -0.000182506 11 8 0.001308167 0.000487827 0.000623540 12 8 -0.000136838 0.000601216 -0.000181839 13 8 -0.000084761 -0.000535936 0.000211213 14 8 -0.001257839 -0.000599198 -0.000358131 15 6 0.001599113 -0.000623698 0.000391328 16 1 0.000168919 0.000038713 0.000087770 17 1 0.000177908 0.000009276 0.000060010 18 1 0.000213374 -0.000198809 0.000006167 19 6 0.000499712 -0.000199480 -0.000009936 20 1 0.000090893 0.000005377 0.000003782 21 1 0.000025505 -0.000054902 -0.000003004 22 1 0.000041705 -0.000036982 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599113 RMS 0.000501105 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 = 0.000000011 at pt 74 Maximum DWI gradient std dev = 0.010266862 at pt 36 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 6.19903 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378206 1.399861 0.143732 2 1 0 -0.933823 2.097999 0.812374 3 6 0 0.451303 2.112389 -0.922889 4 1 0 0.110564 2.640916 -1.781416 5 6 0 1.630960 1.812297 -0.356449 6 1 0 2.660579 2.002373 -0.548516 7 6 0 1.016341 0.985285 0.771054 8 1 0 1.176598 1.378082 1.795139 9 6 0 -1.309957 0.311589 -0.325250 10 6 0 1.289146 -0.496291 0.740926 11 8 0 -1.264574 -0.422700 -1.280317 12 8 0 -2.365877 0.290819 0.560864 13 8 0 1.012448 -1.307101 1.591565 14 8 0 1.904042 -0.831518 -0.438589 15 6 0 1.870859 -2.236452 -0.814638 16 1 0 2.692320 -2.319965 -1.532879 17 1 0 2.019765 -2.881171 0.057817 18 1 0 0.897876 -2.418589 -1.287588 19 6 0 -3.419664 -0.680200 0.321916 20 1 0 -3.069760 -1.661130 0.658880 21 1 0 -4.238989 -0.304095 0.943833 22 1 0 -3.686216 -0.702764 -0.739930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114984 0.000000 3 C 1.527567 2.220342 0.000000 4 H 2.342073 2.848376 1.064195 0.000000 5 C 2.111168 2.833000 1.342573 2.242486 0.000000 6 H 3.174341 3.844592 2.243470 2.903507 1.064487 7 C 1.584351 2.245658 2.111652 3.174373 1.527406 8 H 2.268267 2.436799 2.907393 3.939914 2.241499 9 C 1.507461 2.151029 2.588839 3.092581 3.301831 10 C 2.594629 3.417168 3.205538 4.194440 2.578885 11 O 2.476952 3.292822 3.081990 3.395268 3.772647 12 O 2.314047 2.319469 3.668262 4.140289 4.373908 13 O 3.370132 3.998728 4.281388 5.270411 3.729338 14 O 3.244504 4.266199 3.318372 4.132499 2.659150 15 C 4.381728 5.413028 4.575946 5.274658 4.081649 16 H 5.106492 6.177988 5.003999 5.597997 4.425614 17 H 4.907635 5.838251 5.325177 6.125461 4.727730 18 H 4.272894 5.307026 4.567515 5.144153 4.393726 19 C 3.689021 3.760099 4.932796 5.283590 5.672876 20 H 4.108468 4.326296 5.398085 5.880230 5.932315 21 H 4.295262 4.087965 5.596685 5.917658 6.373865 22 H 4.018062 4.222509 5.007756 5.165310 5.894485 6 7 8 9 10 6 H 0.000000 7 C 2.340780 0.000000 8 H 2.843353 1.108477 0.000000 9 C 4.321313 2.658460 3.437501 0.000000 10 C 3.128387 1.506784 2.153440 2.923138 0.000000 11 O 4.671545 3.375370 4.319788 1.205567 3.257657 12 O 5.424519 3.459171 3.905727 1.378622 3.743149 13 O 4.271873 2.434808 2.697887 3.418758 1.207296 14 O 2.935196 2.356273 3.225065 3.413111 1.371761 15 C 4.319967 3.691099 4.511960 4.104827 2.405478 16 H 4.433123 4.363679 5.200833 4.939804 3.234945 17 H 4.962589 4.057715 4.676585 4.628985 2.586135 18 H 4.816457 3.979749 4.898530 3.640672 2.821913 19 C 6.702477 4.759592 5.247146 2.419367 4.730992 20 H 6.907666 4.869530 5.344104 2.820823 4.512610 21 H 7.426367 5.413949 5.734372 3.250980 5.535195 22 H 6.901899 5.219830 5.865445 2.616769 5.195170 11 12 13 14 15 11 O 0.000000 12 O 2.260957 0.000000 13 O 3.770239 3.876697 0.000000 14 O 3.303902 4.526672 2.267739 0.000000 15 C 3.652054 5.121430 2.718524 1.454769 0.000000 16 H 4.395499 6.065090 3.689175 2.008564 1.094369 17 H 4.315272 5.435848 2.417595 2.112081 1.094995 18 H 2.942757 4.627067 3.088374 2.062029 1.097066 19 C 2.697753 1.452736 4.652809 5.379880 5.630569 20 H 2.924533 2.077297 4.202340 5.160562 5.187675 21 H 3.715919 2.002282 5.385459 6.318709 6.645033 22 H 2.496958 2.102990 5.280013 5.599854 5.765315 16 17 18 19 20 16 H 0.000000 17 H 1.815929 0.000000 18 H 1.813815 1.811832 0.000000 19 C 6.594349 5.873790 4.924799 0.000000 20 H 6.199955 5.268116 4.483817 1.094623 0.000000 21 H 7.631571 6.826298 5.986460 1.095230 1.813791 22 H 6.627958 6.159552 4.925229 1.095022 1.804203 21 22 21 H 0.000000 22 H 1.816467 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2597269 0.7778317 0.6260880 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5735834824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000512 -0.000195 0.000097 Rot= 1.000000 0.000024 -0.000002 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204518830448 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.00D-07 Max=4.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.95D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.93D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274313 0.000755663 0.000476907 2 1 -0.000000043 0.000020584 0.000086070 3 6 -0.000502958 0.001028942 0.000481977 4 1 -0.000056360 0.000169724 0.000127841 5 6 -0.000458044 -0.000669199 -0.000939787 6 1 -0.000064306 -0.000166317 -0.000154937 7 6 -0.000219105 -0.000328232 -0.000514883 8 1 0.000057743 -0.000023687 -0.000065517 9 6 0.000015000 0.000648310 0.000124574 10 6 -0.000622534 -0.000455730 -0.000228626 11 8 0.001045007 0.000526261 0.000541068 12 8 -0.000254689 0.000602000 -0.000204728 13 8 -0.000166837 -0.000413544 0.000073280 14 8 -0.001089052 -0.000606458 -0.000408401 15 6 0.001491890 -0.000622742 0.000454315 16 1 0.000154141 0.000025655 0.000089841 17 1 0.000163496 0.000015112 0.000066627 18 1 0.000205921 -0.000188012 0.000020636 19 6 0.000431369 -0.000225393 -0.000023908 20 1 0.000086918 0.000006052 0.000002998 21 1 0.000020106 -0.000058676 -0.000004869 22 1 0.000036648 -0.000040314 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491890 RMS 0.000441292 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 = 0.000000010 at pt 74 Maximum DWI gradient std dev = 0.011302033 at pt 36 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.37605 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380058 1.404871 0.147314 2 1 0 -0.933833 2.099822 0.820253 3 6 0 0.447145 2.119518 -0.919636 4 1 0 0.104543 2.655734 -1.772602 5 6 0 1.628248 1.807792 -0.362678 6 1 0 2.658031 1.989757 -0.561649 7 6 0 1.015198 0.982951 0.767467 8 1 0 1.181984 1.376326 1.790464 9 6 0 -1.309947 0.316212 -0.324125 10 6 0 1.285017 -0.499368 0.739050 11 8 0 -1.259390 -0.419752 -1.277583 12 8 0 -2.367522 0.294176 0.559737 13 8 0 1.011346 -1.309174 1.591668 14 8 0 1.898472 -0.834622 -0.440870 15 6 0 1.881693 -2.241220 -0.811010 16 1 0 2.706753 -2.318890 -1.525837 17 1 0 2.034087 -2.880790 0.064630 18 1 0 0.912578 -2.435761 -1.286781 19 6 0 -3.416710 -0.681919 0.321666 20 1 0 -3.062205 -1.661019 0.659208 21 1 0 -4.237716 -0.309259 0.943432 22 1 0 -3.683251 -0.706405 -0.740128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114661 0.000000 3 C 1.527536 2.221418 0.000000 4 H 2.342130 2.847834 1.064169 0.000000 5 C 2.110860 2.837052 1.342527 2.242447 0.000000 6 H 3.174067 3.850098 2.243437 2.903486 1.064497 7 C 1.584091 2.246977 2.112057 3.174814 1.527554 8 H 2.267319 2.437507 2.904646 3.936141 2.240834 9 C 1.507357 2.152284 2.587260 3.093902 3.295343 10 C 2.597836 3.418432 3.211204 4.201973 2.579650 11 O 2.476450 3.294716 3.080305 3.400585 3.759981 12 O 2.313817 2.320278 3.666438 4.138583 4.371277 13 O 3.374641 4.000007 4.287295 5.278361 3.730350 14 O 3.248536 4.268881 3.326035 4.144186 2.657345 15 C 4.396348 5.425205 4.591923 5.297459 4.081633 16 H 5.118030 6.187327 5.017248 5.619544 4.421042 17 H 4.919535 5.846881 5.337626 6.144238 4.725474 18 H 4.298604 5.331073 4.593691 5.178057 4.401578 19 C 3.688678 3.761828 4.931354 5.284422 5.667326 20 H 4.105561 4.324330 5.394511 5.880166 5.922605 21 H 4.295762 4.090781 5.596240 5.918044 6.371606 22 H 4.019468 4.227174 5.007817 5.168885 5.888606 6 7 8 9 10 6 H 0.000000 7 C 2.340750 0.000000 8 H 2.843844 1.108641 0.000000 9 C 4.313005 2.653753 3.435847 0.000000 10 C 3.126136 1.506943 2.152746 2.920505 0.000000 11 O 4.654512 3.365048 4.312669 1.205521 3.247638 12 O 5.421133 3.458374 3.909569 1.378464 3.742046 13 O 4.269811 2.435807 2.698249 3.420605 1.207328 14 O 2.927223 2.354532 3.221877 3.410572 1.371471 15 C 4.308833 3.692923 4.510421 4.118747 2.406814 16 H 4.415481 4.361508 5.193977 4.951944 3.234456 17 H 4.950128 4.057168 4.672004 4.642684 2.585947 18 H 4.812238 3.989744 4.906529 3.666017 2.827069 19 C 6.694817 4.755242 5.248021 2.419042 4.723745 20 H 6.894908 4.860813 5.340257 2.819006 4.500461 21 H 7.423077 5.412381 5.738624 3.251115 5.529783 22 H 6.892967 5.215571 5.866189 2.617514 5.187921 11 12 13 14 15 11 O 0.000000 12 O 2.261281 0.000000 13 O 3.765623 3.879737 0.000000 14 O 3.293069 4.524832 2.267907 0.000000 15 C 3.660852 5.134492 2.720124 1.454580 0.000000 16 H 4.404390 6.076677 3.689548 2.008364 1.094411 17 H 4.324955 5.449743 2.418227 2.112043 1.094998 18 H 2.963415 4.649865 3.092640 2.061844 1.096990 19 C 2.698213 1.452665 4.649089 5.371772 5.638035 20 H 2.922678 2.077322 4.193697 5.147953 5.190405 21 H 3.716926 2.002244 5.382629 6.312298 6.652646 22 H 2.499225 2.102845 5.276347 5.591210 5.773151 16 17 18 19 20 16 H 0.000000 17 H 1.815984 0.000000 18 H 1.813800 1.811669 0.000000 19 C 6.602253 5.883221 4.940223 0.000000 20 H 6.203877 5.273856 4.492884 1.094644 0.000000 21 H 7.639474 6.835245 6.001783 1.095226 1.813799 22 H 6.636987 6.169565 4.940764 1.095012 1.804198 21 22 21 H 0.000000 22 H 1.816461 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2589185 0.7784369 0.6256387 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5646096653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000539 -0.000226 0.000137 Rot= 1.000000 0.000033 0.000001 -0.000069 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) = -0.204704459941 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=4.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.40D-07 Max=6.89D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.37D-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 -0.000200356 0.000606384 0.000480390 2 1 0.000006841 0.000011601 0.000082324 3 6 -0.000457905 0.000862447 0.000451599 4 1 -0.000054416 0.000139433 0.000113685 5 6 -0.000407152 -0.000501722 -0.000814832 6 1 -0.000059324 -0.000128263 -0.000135659 7 6 -0.000107379 -0.000274747 -0.000455639 8 1 0.000059666 -0.000023788 -0.000058856 9 6 -0.000015707 0.000575761 0.000153066 10 6 -0.000490019 -0.000383775 -0.000264637 11 8 0.000815116 0.000545360 0.000469568 12 8 -0.000332215 0.000581962 -0.000202964 13 8 -0.000218832 -0.000324505 -0.000042020 14 8 -0.000905781 -0.000608711 -0.000429709 15 6 0.001385441 -0.000612582 0.000504017 16 1 0.000140040 0.000014174 0.000089653 17 1 0.000149218 0.000019783 0.000070381 18 1 0.000196663 -0.000175204 0.000033480 19 6 0.000367431 -0.000231104 -0.000036994 20 1 0.000080481 0.000007154 0.000001793 21 1 0.000015495 -0.000059172 -0.000007066 22 1 0.000032693 -0.000040486 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385441 RMS 0.000392228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.012319505 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 6.55309 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381604 1.409367 0.151258 2 1 0 -0.933319 2.101128 0.828661 3 6 0 0.442914 2.126254 -0.916242 4 1 0 0.098160 2.669531 -1.763830 5 6 0 1.625559 1.804014 -0.368712 6 1 0 2.655236 1.978926 -0.574481 7 6 0 1.014689 0.980733 0.763889 8 1 0 1.188049 1.374352 1.785879 9 6 0 -1.310176 0.320797 -0.322711 10 6 0 1.281397 -0.502284 0.736720 11 8 0 -1.254930 -0.416379 -1.274929 12 8 0 -2.369721 0.297755 0.558552 13 8 0 1.009868 -1.311006 1.591127 14 8 0 1.893408 -0.838054 -0.443462 15 6 0 1.892941 -2.246433 -0.806627 16 1 0 2.721473 -2.318756 -1.518041 17 1 0 2.048800 -2.880154 0.072666 18 1 0 0.927802 -2.453716 -1.284895 19 6 0 -3.413932 -0.683815 0.321284 20 1 0 -3.054472 -1.660903 0.659480 21 1 0 -4.236798 -0.314899 0.942805 22 1 0 -3.680327 -0.710369 -0.740490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114360 0.000000 3 C 1.527519 2.222462 0.000000 4 H 2.342167 2.847462 1.064147 0.000000 5 C 2.110644 2.840746 1.342489 2.242413 0.000000 6 H 3.173876 3.855057 2.243406 2.903467 1.064504 7 C 1.583881 2.248158 2.112342 3.175126 1.527659 8 H 2.266501 2.438170 2.902075 3.932655 2.240154 9 C 1.507275 2.153430 2.585591 3.094639 3.289467 10 C 2.600529 3.419236 3.216295 4.208707 2.580589 11 O 2.475895 3.296418 3.078362 3.404808 3.748145 12 O 2.313909 2.321285 3.664607 4.136329 4.369313 13 O 3.377847 3.999999 4.292213 5.285037 3.731407 14 O 3.252733 4.271706 3.333852 4.155651 2.656662 15 C 4.410892 5.437205 4.608143 5.320167 4.082815 16 H 5.129771 6.196765 5.031114 5.641382 4.418056 17 H 4.930824 5.854719 5.349853 6.162525 4.723915 18 H 4.324406 5.355138 4.620297 5.212039 4.410728 19 C 3.688541 3.763879 4.929830 5.284640 5.662319 20 H 4.102325 4.322129 5.390471 5.879131 5.913165 21 H 4.296762 4.094288 5.595980 5.918155 6.370016 22 H 4.021202 4.232352 5.007838 5.171839 5.883261 6 7 8 9 10 6 H 0.000000 7 C 2.340730 0.000000 8 H 2.844195 1.108807 0.000000 9 C 4.305493 2.649757 3.434714 0.000000 10 C 3.124593 1.507054 2.152026 2.918237 0.000000 11 O 4.638697 3.355574 4.306207 1.205488 3.238374 12 O 5.418513 3.458736 3.914476 1.378329 3.741987 13 O 4.268576 2.436476 2.698301 3.421719 1.207381 14 O 2.921116 2.353259 3.219042 3.408881 1.371177 15 C 4.299841 3.694921 4.508663 4.133376 2.407895 16 H 4.400541 4.359696 5.187131 4.964902 3.233781 17 H 4.939354 4.056306 4.666563 4.656729 2.585370 18 H 4.810096 4.000063 4.914416 3.692190 2.831968 19 C 6.687853 4.751769 5.249698 2.418628 4.717166 20 H 6.882716 4.852548 5.336716 2.816807 4.488666 21 H 7.420506 5.411912 5.743981 3.251270 5.525220 22 H 6.884709 5.212116 5.867682 2.618293 5.181134 11 12 13 14 15 11 O 0.000000 12 O 2.261504 0.000000 13 O 3.760844 3.882776 0.000000 14 O 3.283471 4.524197 2.268011 0.000000 15 C 3.671171 5.148484 2.721040 1.454448 0.000000 16 H 4.414740 6.089223 3.689455 2.008207 1.094444 17 H 4.335993 5.464295 2.418124 2.112039 1.095012 18 H 2.985827 4.673602 3.095807 2.061739 1.096904 19 C 2.698279 1.452637 4.644985 5.364372 5.645959 20 H 2.920468 2.077358 4.184407 5.135668 5.193189 21 H 3.717550 2.002242 5.379597 6.306731 6.660708 22 H 2.500921 2.102739 5.272109 5.583104 5.781451 16 17 18 19 20 16 H 0.000000 17 H 1.816042 0.000000 18 H 1.813788 1.811479 0.000000 19 C 6.610549 5.892975 4.956109 0.000000 20 H 6.207731 5.279612 4.501961 1.094664 0.000000 21 H 7.647794 6.844444 6.017498 1.095215 1.813807 22 H 6.646393 6.179974 4.956863 1.095004 1.804196 21 22 21 H 0.000000 22 H 1.816463 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2582319 0.7788817 0.6250390 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5444103663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000555 -0.000249 0.000173 Rot= 1.000000 0.000042 0.000006 -0.000074 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) = -0.204870656942 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.38D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.11D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.41D-07 Max=6.82D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148214 0.000489586 0.000466318 2 1 0.000011486 0.000004953 0.000077269 3 6 -0.000418927 0.000733111 0.000419549 4 1 -0.000051873 0.000116148 0.000101526 5 6 -0.000365683 -0.000370482 -0.000707911 6 1 -0.000054259 -0.000098405 -0.000118710 7 6 -0.000033651 -0.000234506 -0.000410049 8 1 0.000058617 -0.000023786 -0.000053325 9 6 -0.000042785 0.000513808 0.000169539 10 6 -0.000382559 -0.000326514 -0.000289350 11 8 0.000618663 0.000548543 0.000405922 12 8 -0.000374723 0.000546069 -0.000183705 13 8 -0.000248780 -0.000261152 -0.000132946 14 8 -0.000719037 -0.000604235 -0.000426152 15 6 0.001283307 -0.000593534 0.000537782 16 1 0.000127007 0.000004697 0.000087353 17 1 0.000135698 0.000023170 0.000071337 18 1 0.000185857 -0.000161101 0.000043982 19 6 0.000306927 -0.000219795 -0.000047252 20 1 0.000072132 0.000008317 0.000000578 21 1 0.000011517 -0.000056750 -0.000009118 22 1 0.000029279 -0.000038142 -0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283307 RMS 0.000351373 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.013306196 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 6.73015 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382915 1.413401 0.155442 2 1 0 -0.932380 2.101981 0.837441 3 6 0 0.438620 2.132670 -0.912751 4 1 0 0.091490 2.682492 -1.755112 5 6 0 1.622872 1.800900 -0.374547 6 1 0 2.652226 1.969705 -0.586955 7 6 0 1.014673 0.978596 0.760287 8 1 0 1.194567 1.372159 1.781353 9 6 0 -1.310660 0.325331 -0.321065 10 6 0 1.278266 -0.505063 0.733973 11 8 0 -1.251230 -0.412643 -1.272387 12 8 0 -2.372348 0.301446 0.557414 13 8 0 1.008078 -1.312662 1.589968 14 8 0 1.889060 -0.841789 -0.446239 15 6 0 1.904526 -2.252007 -0.801546 16 1 0 2.736328 -2.319530 -1.509649 17 1 0 2.063797 -2.879308 0.081757 18 1 0 0.943386 -2.472141 -1.281907 19 6 0 -3.411398 -0.685752 0.320779 20 1 0 -3.046860 -1.660736 0.659675 21 1 0 -4.236251 -0.320735 0.941937 22 1 0 -3.677464 -0.714416 -0.741018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114081 0.000000 3 C 1.527516 2.223456 0.000000 4 H 2.342193 2.847216 1.064132 0.000000 5 C 2.110504 2.844096 1.342456 2.242387 0.000000 6 H 3.173754 3.859508 2.243379 2.903451 1.064510 7 C 1.583713 2.249213 2.112530 3.175337 1.527724 8 H 2.265775 2.438752 2.899660 3.929420 2.239457 9 C 1.507205 2.154465 2.583902 3.094951 3.284171 10 C 2.602830 3.419699 3.220923 4.214794 2.581673 11 O 2.475298 3.297935 3.076289 3.408193 3.737158 12 O 2.314274 2.322466 3.662828 4.133721 4.367917 13 O 3.379962 3.998932 4.296301 5.290647 3.732500 14 O 3.257264 4.274826 3.341978 4.167129 2.657028 15 C 4.425317 5.448993 4.624570 5.342815 4.085059 16 H 5.141691 6.206288 5.045576 5.663536 4.416580 17 H 4.941577 5.861858 5.361919 6.180429 4.723026 18 H 4.349998 5.378915 4.647080 5.245940 4.420845 19 C 3.688562 3.766156 4.928260 5.284375 5.657808 20 H 4.098923 4.319799 5.386189 5.877420 5.904146 21 H 4.298139 4.098297 5.595846 5.918005 6.368971 22 H 4.023096 4.237820 5.007749 5.174204 5.878323 6 7 8 9 10 6 H 0.000000 7 C 2.340714 0.000000 8 H 2.844418 1.108976 0.000000 9 C 4.298736 2.646366 3.433974 0.000000 10 C 3.123635 1.507123 2.151272 2.916367 0.000000 11 O 4.624108 3.346883 4.300322 1.205467 3.229918 12 O 5.416550 3.459999 3.920119 1.378215 3.742808 13 O 4.268038 2.436858 2.698086 3.422223 1.207454 14 O 2.916629 2.352458 3.216527 3.408231 1.370895 15 C 4.292781 3.697021 4.506661 4.148608 2.408700 16 H 4.388164 4.358250 5.180375 4.978567 3.232967 17 H 4.930148 4.055181 4.660382 4.671074 2.584470 18 H 4.809687 4.010389 4.921919 3.718842 2.836425 19 C 6.681540 4.749034 5.251970 2.418130 4.711298 20 H 6.871228 4.844816 5.333509 2.814374 4.477478 21 H 7.418541 5.412343 5.750156 3.251409 5.521514 22 H 6.877007 5.209257 5.869654 2.619007 5.174813 11 12 13 14 15 11 O 0.000000 12 O 2.261636 0.000000 13 O 3.756006 3.885716 0.000000 14 O 3.275379 4.524809 2.268037 0.000000 15 C 3.682899 5.163191 2.721274 1.454372 0.000000 16 H 4.426413 6.102527 3.688938 2.008090 1.094470 17 H 4.348281 5.479309 2.417359 2.112060 1.095034 18 H 3.009645 4.697869 3.097780 2.061719 1.096811 19 C 2.697979 1.452646 4.640650 5.357940 5.654363 20 H 2.918028 2.077398 4.174820 5.124161 5.196248 21 H 3.717799 2.002275 5.376509 6.302219 6.669234 22 H 2.502006 2.102672 5.267419 5.575779 5.790204 16 17 18 19 20 16 H 0.000000 17 H 1.816102 0.000000 18 H 1.813780 1.811266 0.000000 19 C 6.619233 5.903099 4.972317 0.000000 20 H 6.211702 5.285614 4.511118 1.094684 0.000000 21 H 7.656521 6.853963 6.033462 1.095197 1.813815 22 H 6.656119 6.190783 4.973371 1.095000 1.804197 21 22 21 H 0.000000 22 H 1.816470 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2576678 0.7791538 0.6242884 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5122342036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000561 -0.000262 0.000204 Rot= 1.000000 0.000049 0.000010 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205020385137 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.42D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=4.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.42D-07 Max=6.84D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-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 -0.000112467 0.000397785 0.000440830 2 1 0.000014371 -0.000000030 0.000071489 3 6 -0.000384919 0.000631985 0.000387567 4 1 -0.000048912 0.000098211 0.000091336 5 6 -0.000332715 -0.000270578 -0.000618756 6 1 -0.000049649 -0.000075532 -0.000104182 7 6 0.000012035 -0.000204545 -0.000374784 8 1 0.000055701 -0.000023539 -0.000048768 9 6 -0.000065081 0.000459351 0.000175777 10 6 -0.000296742 -0.000281713 -0.000302813 11 8 0.000453833 0.000539681 0.000347565 12 8 -0.000389016 0.000499657 -0.000153615 13 8 -0.000264458 -0.000216578 -0.000200459 14 8 -0.000537992 -0.000592052 -0.000402979 15 6 0.001187765 -0.000566338 0.000555000 16 1 0.000115179 -0.000002596 0.000083286 17 1 0.000123355 0.000025314 0.000069861 18 1 0.000173982 -0.000146344 0.000051829 19 6 0.000249231 -0.000195435 -0.000053624 20 1 0.000062511 0.000009256 -0.000000369 21 1 0.000007991 -0.000051964 -0.000010695 22 1 0.000025997 -0.000033995 -0.000003495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187765 RMS 0.000316634 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 = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.014240904 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 6.90723 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384058 1.417023 0.159766 2 1 0 -0.931112 2.102428 0.846468 3 6 0 0.434260 2.138835 -0.909194 4 1 0 0.084585 2.694801 -1.746440 5 6 0 1.620162 1.798354 -0.380208 6 1 0 2.649022 1.961867 -0.599084 7 6 0 1.015019 0.976502 0.756627 8 1 0 1.201360 1.369759 1.776845 9 6 0 -1.311397 0.329795 -0.319249 10 6 0 1.275586 -0.507734 0.730864 11 8 0 -1.248291 -0.408603 -1.269990 12 8 0 -2.375272 0.305146 0.556410 13 8 0 1.006014 -1.314199 1.588245 14 8 0 1.885590 -0.845789 -0.449073 15 6 0 1.916404 -2.257850 -0.795858 16 1 0 2.751217 -2.321113 -1.500832 17 1 0 2.079029 -2.878305 0.091696 18 1 0 0.959213 -2.490753 -1.277853 19 6 0 -3.409173 -0.687596 0.320175 20 1 0 -3.039653 -1.660471 0.659797 21 1 0 -4.236082 -0.326482 0.940839 22 1 0 -3.674708 -0.718319 -0.741697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113825 0.000000 3 C 1.527525 2.224391 0.000000 4 H 2.342213 2.847054 1.064120 0.000000 5 C 2.110422 2.847138 1.342429 2.242365 0.000000 6 H 3.173685 3.863514 2.243358 2.903438 1.064516 7 C 1.583577 2.250157 2.112643 3.175469 1.527755 8 H 2.265110 2.439230 2.897365 3.926380 2.238743 9 C 1.507143 2.155398 2.582243 3.094978 3.279393 10 C 2.604853 3.419916 3.225205 4.220397 2.582878 11 O 2.474675 3.299284 3.074182 3.410964 3.726982 12 O 2.314850 2.323780 3.661131 4.130915 4.366969 13 O 3.381187 3.997003 4.299715 5.295398 3.733628 14 O 3.262255 4.278343 3.350530 4.178823 2.658324 15 C 4.439599 5.460550 4.641168 5.365438 4.088193 16 H 5.153756 6.215873 5.060579 5.686004 4.416457 17 H 4.951896 5.868418 5.373894 6.198069 4.722753 18 H 4.375139 5.402164 4.673817 5.279632 4.431598 19 C 3.688696 3.768555 4.926667 5.283735 5.653733 20 H 4.095508 4.317429 5.381870 5.875306 5.895672 21 H 4.299764 4.102601 5.595758 5.917582 6.368335 22 H 4.025009 4.243371 5.007495 5.176019 5.873667 6 7 8 9 10 6 H 0.000000 7 C 2.340697 0.000000 8 H 2.844531 1.109152 0.000000 9 C 4.292654 2.643473 3.433523 0.000000 10 C 3.123142 1.507155 2.150480 2.914905 0.000000 11 O 4.610671 3.338902 4.294946 1.205455 3.222298 12 O 5.415110 3.461918 3.926214 1.378121 3.744326 13 O 4.268078 2.437002 2.697658 3.422228 1.207542 14 O 2.913462 2.352095 3.214271 3.408750 1.370634 15 C 4.287361 3.699154 4.504402 4.164344 2.409239 16 H 4.378071 4.357152 5.173757 4.992823 3.232073 17 H 4.922330 4.053861 4.653609 4.685698 2.583343 18 H 4.810613 4.020457 4.928830 3.745674 2.840317 19 C 6.675809 4.746914 5.254675 2.417564 4.706165 20 H 6.860548 4.837702 5.330692 2.811860 4.467117 21 H 7.417045 5.413479 5.756901 3.251508 5.518644 22 H 6.869737 5.206815 5.871895 2.619588 5.168964 11 12 13 14 15 11 O 0.000000 12 O 2.261694 0.000000 13 O 3.751201 3.888452 0.000000 14 O 3.268983 4.526654 2.267979 0.000000 15 C 3.695918 5.178423 2.720888 1.454347 0.000000 16 H 4.439262 6.116402 3.688090 2.008006 1.094489 17 H 4.361729 5.494645 2.416081 2.112101 1.095063 18 H 3.034548 4.722326 3.098546 2.061785 1.096712 19 C 2.697383 1.452686 4.636218 5.352690 5.663303 20 H 2.915515 2.077436 4.165254 5.113836 5.199835 21 H 3.717715 2.002337 5.373481 6.298921 6.678277 22 H 2.502502 2.102640 5.262401 5.569451 5.799449 16 17 18 19 20 16 H 0.000000 17 H 1.816163 0.000000 18 H 1.813775 1.811036 0.000000 19 C 6.628338 5.913693 4.988774 0.000000 20 H 6.216023 5.292141 4.520484 1.094702 0.000000 21 H 7.665681 6.863925 6.049607 1.095174 1.813823 22 H 6.666164 6.202061 4.990210 1.095000 1.804198 21 22 21 H 0.000000 22 H 1.816482 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2572293 0.7792433 0.6233921 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4677794187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000558 -0.000266 0.000229 Rot= 1.000000 0.000055 0.000014 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205155839222 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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.46D-05 Max=8.64D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.21D-07 Max=4.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 38 RMS=1.42D-07 Max=6.92D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-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 -0.000088176 0.000324455 0.000409087 2 1 0.000015971 -0.000003864 0.000065412 3 6 -0.000354890 0.000550660 0.000356398 4 1 -0.000045730 0.000084077 0.000082813 5 6 -0.000306678 -0.000196548 -0.000545705 6 1 -0.000045716 -0.000058312 -0.000091937 7 6 0.000038422 -0.000182016 -0.000346633 8 1 0.000051800 -0.000022983 -0.000045010 9 6 -0.000082160 0.000410029 0.000174168 10 6 -0.000228771 -0.000246790 -0.000306088 11 8 0.000317504 0.000522347 0.000293048 12 8 -0.000382240 0.000447610 -0.000118072 13 8 -0.000272240 -0.000185303 -0.000247484 14 8 -0.000369331 -0.000571882 -0.000365643 15 6 0.001099905 -0.000532098 0.000556799 16 1 0.000104545 -0.000007751 0.000077879 17 1 0.000112384 0.000026373 0.000066479 18 1 0.000161588 -0.000131451 0.000057058 19 6 0.000194183 -0.000162192 -0.000055939 20 1 0.000052236 0.000009823 -0.000000927 21 1 0.000004773 -0.000045461 -0.000011636 22 1 0.000022620 -0.000028722 -0.000004066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099905 RMS 0.000286527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.015103448 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.08432 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385085 1.420271 0.164156 2 1 0 -0.929599 2.102497 0.855645 3 6 0 0.429826 2.144792 -0.905600 4 1 0 0.077478 2.706601 -1.737799 5 6 0 1.617401 1.796272 -0.385740 6 1 0 2.645630 1.955167 -0.610926 7 6 0 1.015624 0.974417 0.752884 8 1 0 1.208301 1.367181 1.772314 9 6 0 -1.312375 0.334166 -0.317316 10 6 0 1.273314 -0.510328 0.727458 11 8 0 -1.246096 -0.404309 -1.267777 12 8 0 -2.378375 0.308773 0.555610 13 8 0 1.003691 -1.315670 1.586018 14 8 0 1.883117 -0.850005 -0.451846 15 6 0 1.928557 -2.263863 -0.789665 16 1 0 2.766084 -2.323362 -1.491764 17 1 0 2.094492 -2.877188 0.102261 18 1 0 0.975202 -2.509307 -1.272812 19 6 0 -3.407322 -0.689224 0.319507 20 1 0 -3.033107 -1.660066 0.659860 21 1 0 -4.236295 -0.331870 0.939545 22 1 0 -3.672120 -0.721878 -0.742494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113591 0.000000 3 C 1.527544 2.225266 0.000000 4 H 2.342231 2.846946 1.064112 0.000000 5 C 2.110383 2.849916 1.342407 2.242349 0.000000 6 H 3.173657 3.867144 2.243341 2.903429 1.064524 7 C 1.583468 2.251003 2.112701 3.175544 1.527759 8 H 2.264480 2.439588 2.895156 3.923481 2.238008 9 C 1.507086 2.156235 2.580641 3.094820 3.275062 10 C 2.606685 3.419959 3.229243 4.225654 2.584185 11 O 2.474039 3.300480 3.072100 3.413287 3.717549 12 O 2.315571 2.325171 3.659520 4.128016 4.366351 13 O 3.381680 3.994361 4.302589 5.299461 3.734789 14 O 3.267775 4.282310 3.359577 4.190878 2.660406 15 C 4.453713 5.471856 4.657883 5.388039 4.092025 16 H 5.165919 6.225482 5.076030 5.708735 4.417482 17 H 4.961883 5.874520 5.385831 6.215534 4.723028 18 H 4.399641 5.424697 4.700310 5.312986 4.442671 19 C 3.688905 3.770976 4.925062 5.282799 5.650036 20 H 4.092214 4.315085 5.377686 5.873013 5.887850 21 H 4.301517 4.106997 5.595632 5.916850 6.367977 22 H 4.026837 4.248831 5.007031 5.177314 5.869190 6 7 8 9 10 6 H 0.000000 7 C 2.340677 0.000000 8 H 2.844552 1.109336 0.000000 9 C 4.287150 2.640990 3.433291 0.000000 10 C 3.123010 1.507156 2.149649 2.913849 0.000000 11 O 4.598273 3.331567 4.290035 1.205452 3.215530 12 O 5.414060 3.464278 3.932536 1.378042 3.746370 13 O 4.268595 2.436955 2.697083 3.421812 1.207641 14 O 2.911310 2.352114 3.212193 3.410503 1.370401 15 C 4.283265 3.701265 4.501887 4.180492 2.409541 16 H 4.369919 4.356363 5.167301 5.007555 3.231160 17 H 4.915693 4.052423 4.646405 4.700594 2.582098 18 H 4.812478 4.030063 4.935006 3.772442 2.843565 19 C 6.670587 4.745310 5.257701 2.416955 4.701785 20 H 6.850756 4.831291 5.328350 2.809404 4.457772 21 H 7.415888 5.415153 5.764018 3.251555 5.516577 22 H 6.862787 5.204663 5.874261 2.620000 5.163606 11 12 13 14 15 11 O 0.000000 12 O 2.261698 0.000000 13 O 3.746500 3.890877 0.000000 14 O 3.264409 4.529685 2.267845 0.000000 15 C 3.710115 5.194024 2.719985 1.454366 0.000000 16 H 4.453147 6.130687 3.687033 2.007944 1.094502 17 H 4.376262 5.510210 2.414481 2.112151 1.095096 18 H 3.060263 4.746702 3.098142 2.061934 1.096612 19 C 2.696580 1.452747 4.631794 5.348792 5.672861 20 H 2.913094 2.077467 4.155973 5.105032 5.204210 21 H 3.717365 2.002423 5.370590 6.296954 6.687912 22 H 2.502471 2.102639 5.257163 5.564310 5.809262 16 17 18 19 20 16 H 0.000000 17 H 1.816225 0.000000 18 H 1.813772 1.810793 0.000000 19 C 6.637924 5.924891 5.005467 0.000000 20 H 6.220938 5.299489 4.530229 1.094719 0.000000 21 H 7.675325 6.874485 6.065926 1.095146 1.813832 22 H 6.676573 6.213919 5.007369 1.095003 1.804198 21 22 21 H 0.000000 22 H 1.816495 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569255 0.7791415 0.6223593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4111601513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000550 -0.000262 0.000249 Rot= 1.000000 0.000059 0.000017 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205278700202 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=2.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.50D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=4.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=6.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-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 -0.000071423 0.000264550 0.000374806 2 1 0.000016690 -0.000006878 0.000059320 3 6 -0.000327918 0.000482360 0.000326162 4 1 -0.000042481 0.000072510 0.000075541 5 6 -0.000285732 -0.000143183 -0.000486284 6 1 -0.000042450 -0.000045505 -0.000081699 7 6 0.000052334 -0.000164522 -0.000322935 8 1 0.000047527 -0.000022108 -0.000041873 9 6 -0.000094141 0.000364406 0.000167207 10 6 -0.000175143 -0.000219311 -0.000300894 11 8 0.000205953 0.000499394 0.000242110 12 8 -0.000361049 0.000393923 -0.000080958 13 8 -0.000276637 -0.000163344 -0.000277980 14 8 -0.000217254 -0.000544060 -0.000319198 15 6 0.001019947 -0.000492213 0.000545454 16 1 0.000095031 -0.000010984 0.000071565 17 1 0.000102809 0.000026557 0.000061763 18 1 0.000149159 -0.000116843 0.000059924 19 6 0.000142053 -0.000123930 -0.000054654 20 1 0.000041856 0.000009987 -0.000001103 21 1 0.000001773 -0.000037909 -0.000011931 22 1 0.000019095 -0.000022898 -0.000004342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019947 RMS 0.000260109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.015877125 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.26143 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386035 1.423168 0.168558 2 1 0 -0.927906 2.102209 0.864896 3 6 0 0.425311 2.150553 -0.902000 4 1 0 0.070192 2.717970 -1.729194 5 6 0 1.614571 1.794549 -0.391190 6 1 0 2.642057 1.949379 -0.622554 7 6 0 1.016411 0.972320 0.749046 8 1 0 1.215309 1.364464 1.767728 9 6 0 -1.313577 0.338416 -0.315312 10 6 0 1.271405 -0.512871 0.723822 11 8 0 -1.244618 -0.399805 -1.265782 12 8 0 -2.381552 0.312261 0.555066 13 8 0 1.001096 -1.317117 1.583343 14 8 0 1.881719 -0.854377 -0.454452 15 6 0 1.940984 -2.269942 -0.783080 16 1 0 2.780899 -2.326110 -1.482609 17 1 0 2.110212 -2.875990 0.113235 18 1 0 0.991306 -2.527588 -1.266885 19 6 0 -3.405903 -0.690527 0.318811 20 1 0 -3.027446 -1.659485 0.659889 21 1 0 -4.236894 -0.336664 0.938098 22 1 0 -3.669775 -0.724921 -0.743371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113377 0.000000 3 C 1.527568 2.226085 0.000000 4 H 2.342247 2.846870 1.064106 0.000000 5 C 2.110371 2.852472 1.342389 2.242336 0.000000 6 H 3.173656 3.870465 2.243329 2.903424 1.064532 7 C 1.583378 2.251764 2.112720 3.175579 1.527741 8 H 2.263866 2.439824 2.893006 3.920680 2.237255 9 C 1.507034 2.156988 2.579103 3.094537 3.271106 10 C 2.608385 3.419870 3.233110 4.230666 2.585576 11 O 2.473404 3.301541 3.070069 3.415260 3.708782 12 O 2.316375 2.326585 3.657983 4.125086 4.365957 13 O 3.381554 3.991115 4.305019 5.302962 3.735986 14 O 3.273844 4.286732 3.369128 4.203363 2.663114 15 C 4.467627 5.482888 4.674632 5.410570 4.096365 16 H 5.178118 6.235064 5.091799 5.731622 4.419428 17 H 4.971625 5.880273 5.397752 6.232866 4.723773 18 H 4.423351 5.446364 4.726362 5.345846 4.453781 19 C 3.689158 3.773334 4.923445 5.281611 5.646668 20 H 4.089157 4.312822 5.373771 5.870706 5.880768 21 H 4.303291 4.111309 5.595387 5.915761 6.367788 22 H 4.028505 4.254061 5.006320 5.178098 5.864816 6 7 8 9 10 6 H 0.000000 7 C 2.340652 0.000000 8 H 2.844500 1.109527 0.000000 9 C 4.282130 2.638852 3.433234 0.000000 10 C 3.123154 1.507133 2.148784 2.913181 0.000000 11 O 4.586791 3.324833 4.285565 1.205454 3.209623 12 O 5.413279 3.466910 3.938920 1.377974 3.748789 13 O 4.269511 2.436761 2.696435 3.421022 1.207747 14 O 2.909883 2.352443 3.210209 3.413508 1.370197 15 C 4.280180 3.703310 4.499126 4.196965 2.409645 16 H 4.363345 4.355840 5.161017 5.022651 3.230286 17 H 4.910033 4.050943 4.638927 4.715760 2.580841 18 H 4.814912 4.039055 4.940356 3.798942 2.846129 19 C 6.665815 4.744157 5.260983 2.416332 4.698170 20 H 6.841916 4.825674 5.326588 2.807129 4.449598 21 H 7.414957 5.417231 5.771364 3.251546 5.515281 22 H 6.856070 5.202718 5.876665 2.620227 5.158767 11 12 13 14 15 11 O 0.000000 12 O 2.261669 0.000000 13 O 3.741952 3.892883 0.000000 14 O 3.261729 4.533834 2.267649 0.000000 15 C 3.725382 5.209868 2.718680 1.454419 0.000000 16 H 4.467936 6.145244 3.685895 2.007892 1.094510 17 H 4.391817 5.525948 2.412766 2.112202 1.095131 18 H 3.086554 4.770788 3.096632 2.062163 1.096511 19 C 2.695664 1.452822 4.627450 5.346375 5.683126 20 H 2.910924 2.077485 4.147184 5.098025 5.209618 21 H 3.716825 2.002526 5.367883 6.296400 6.698223 22 H 2.501999 2.102666 5.251793 5.560514 5.819732 16 17 18 19 20 16 H 0.000000 17 H 1.816289 0.000000 18 H 1.813773 1.810542 0.000000 19 C 6.648065 5.936837 5.022417 0.000000 20 H 6.226681 5.307941 4.540532 1.094735 0.000000 21 H 7.685515 6.885806 6.082448 1.095117 1.813841 22 H 6.687411 6.226484 5.024873 1.095008 1.804199 21 22 21 H 0.000000 22 H 1.816510 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2567718 0.7788411 0.6212022 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3428783288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000536 -0.000250 0.000262 Rot= 1.000000 0.000063 0.000019 -0.000074 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) = -0.205390342971 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.53D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.29D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-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 -0.000059360 0.000214618 0.000340356 2 1 0.000016832 -0.000009249 0.000053382 3 6 -0.000303150 0.000422321 0.000296682 4 1 -0.000039263 0.000062627 0.000069107 5 6 -0.000268092 -0.000105898 -0.000437757 6 1 -0.000039725 -0.000036058 -0.000073112 7 6 0.000058589 -0.000150304 -0.000301735 8 1 0.000043260 -0.000020958 -0.000039182 9 6 -0.000101673 0.000321823 0.000157178 10 6 -0.000132978 -0.000197347 -0.000289143 11 8 0.000115471 0.000472812 0.000195346 12 8 -0.000331115 0.000341637 -0.000044878 13 8 -0.000280355 -0.000147875 -0.000296234 14 8 -0.000083940 -0.000509439 -0.000268003 15 6 0.000947610 -0.000448312 0.000523782 16 1 0.000086555 -0.000012610 0.000064741 17 1 0.000094545 0.000026089 0.000056261 18 1 0.000137061 -0.000102847 0.000060787 19 6 0.000093450 -0.000083939 -0.000050577 20 1 0.000031825 0.000009809 -0.000000978 21 1 -0.000001029 -0.000029922 -0.000011667 22 1 0.000015482 -0.000016978 -0.000004357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947610 RMS 0.000236832 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.016546357 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.43853 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386930 1.425725 0.172930 2 1 0 -0.926080 2.101579 0.874151 3 6 0 0.420716 2.156101 -0.898430 4 1 0 0.062753 2.728923 -1.720652 5 6 0 1.611663 1.793084 -0.396601 6 1 0 2.638311 1.944303 -0.634033 7 6 0 1.017328 0.970196 0.745115 8 1 0 1.222330 1.361654 1.763065 9 6 0 -1.314980 0.342514 -0.313268 10 6 0 1.269817 -0.515381 0.720024 11 8 0 -1.243826 -0.395135 -1.264030 12 8 0 -2.384721 0.315561 0.554818 13 8 0 0.998204 -1.318578 1.580268 14 8 0 1.881445 -0.858831 -0.456801 15 6 0 1.953690 -2.275983 -0.776214 16 1 0 2.795650 -2.329181 -1.473522 17 1 0 2.126221 -2.874730 0.124410 18 1 0 1.007490 -2.545406 -1.260192 19 6 0 -3.404969 -0.691415 0.318125 20 1 0 -3.022847 -1.658700 0.659908 21 1 0 -4.237883 -0.340666 0.936548 22 1 0 -3.667744 -0.727312 -0.744288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113181 0.000000 3 C 1.527598 2.226854 0.000000 4 H 2.342262 2.846814 1.064102 0.000000 5 C 2.110377 2.854841 1.342373 2.242326 0.000000 6 H 3.173672 3.873531 2.243321 2.903424 1.064541 7 C 1.583301 2.252446 2.112712 3.175585 1.527708 8 H 2.263261 2.439943 2.890897 3.917949 2.236486 9 C 1.506988 2.157665 2.577626 3.094160 3.267467 10 C 2.609984 3.419678 3.236848 4.235495 2.587030 11 O 2.472783 3.302478 3.068089 3.416927 3.700615 12 O 2.317212 2.327975 3.656500 4.122160 4.365702 13 O 3.380886 3.987348 4.307067 5.305978 3.737216 14 O 3.280440 4.291580 3.379139 4.216271 2.666283 15 C 4.481296 5.493617 4.691301 5.432926 4.101024 16 H 5.190273 6.244556 5.107719 5.754495 4.422065 17 H 4.981184 5.885771 5.409640 6.250046 4.724903 18 H 4.446136 5.467044 4.751772 5.378019 4.464674 19 C 3.689434 3.775562 4.921811 5.280191 5.643595 20 H 4.086427 4.310688 5.370219 5.868494 5.874496 21 H 4.305007 4.115396 5.594956 5.914266 6.367681 22 H 4.029962 4.258954 5.005331 5.178364 5.860497 6 7 8 9 10 6 H 0.000000 7 C 2.340623 0.000000 8 H 2.844392 1.109724 0.000000 9 C 4.277515 2.637010 3.433329 0.000000 10 C 3.123507 1.507090 2.147895 2.912878 0.000000 11 O 4.576118 3.318676 4.281535 1.205461 3.204580 12 O 5.412672 3.469683 3.945248 1.377913 3.751454 13 O 4.270770 2.436459 2.695791 3.419872 1.207857 14 O 2.908921 2.353007 3.208239 3.417743 1.370024 15 C 4.277819 3.705252 4.496135 4.213674 2.409591 16 H 4.358000 4.355533 5.154910 5.037998 3.229501 17 H 4.905155 4.049490 4.631324 4.731182 2.579672 18 H 4.817586 4.047321 4.944831 3.824998 2.847994 19 C 6.661445 4.743415 5.264488 2.415723 4.695332 20 H 6.834078 4.820931 5.325506 2.805127 4.442720 21 H 7.414165 5.419617 5.778836 3.251481 5.514723 22 H 6.849527 5.200938 5.879066 2.620268 5.154477 11 12 13 14 15 11 O 0.000000 12 O 2.261623 0.000000 13 O 3.737577 3.894372 0.000000 14 O 3.260974 4.539024 2.267407 0.000000 15 C 3.741613 5.225854 2.717092 1.454497 0.000000 16 H 4.483502 6.159956 3.684802 2.007840 1.094516 17 H 4.408330 5.541823 2.411132 2.112242 1.095166 18 H 3.113214 4.794422 3.094092 2.062466 1.096412 19 C 2.694724 1.452904 4.623232 5.345532 5.694178 20 H 2.909132 2.077487 4.139033 5.093026 5.216264 21 H 3.716165 2.002638 5.365378 6.297308 6.709290 22 H 2.501170 2.102715 5.246354 5.558187 5.830946 16 17 18 19 20 16 H 0.000000 17 H 1.816354 0.000000 18 H 1.813775 1.810286 0.000000 19 C 6.658826 5.949660 5.039659 0.000000 20 H 6.233456 5.317743 4.551554 1.094749 0.000000 21 H 7.696311 6.898033 6.099219 1.095087 1.813851 22 H 6.698749 6.239878 5.042761 1.095016 1.804202 21 22 21 H 0.000000 22 H 1.816524 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2567894 0.7783374 0.6199349 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2638076777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000519 -0.000232 0.000270 Rot= 1.000000 0.000065 0.000020 -0.000071 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) = -0.205491975882 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=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.08D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-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 -0.000050131 0.000172436 0.000307051 2 1 0.000016607 -0.000011040 0.000047695 3 6 -0.000279873 0.000367643 0.000267765 4 1 -0.000036129 0.000053887 0.000063166 5 6 -0.000252256 -0.000080857 -0.000397481 6 1 -0.000037370 -0.000029128 -0.000065819 7 6 0.000060309 -0.000138186 -0.000281765 8 1 0.000039193 -0.000019606 -0.000036782 9 6 -0.000105519 0.000282107 0.000145770 10 6 -0.000100003 -0.000179400 -0.000272902 11 8 0.000042685 0.000443950 0.000153880 12 8 -0.000297053 0.000292962 -0.000011431 13 8 -0.000284712 -0.000137051 -0.000306150 14 8 0.000029904 -0.000469301 -0.000215573 15 6 0.000882399 -0.000402103 0.000494708 16 1 0.000079031 -0.000012979 0.000057760 17 1 0.000087448 0.000025161 0.000050442 18 1 0.000125547 -0.000089727 0.000060033 19 6 0.000049119 -0.000044844 -0.000044567 20 1 0.000022497 0.000009402 -0.000000665 21 1 -0.000003598 -0.000022029 -0.000010975 22 1 0.000011904 -0.000011297 -0.000004159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882399 RMS 0.000216385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.017086023 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.61563 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387783 1.427948 0.177237 2 1 0 -0.924156 2.100632 0.883334 3 6 0 0.416059 2.161393 -0.894932 4 1 0 0.055198 2.739415 -1.712229 5 6 0 1.608679 1.791791 -0.402001 6 1 0 2.634412 1.939771 -0.645403 7 6 0 1.018336 0.968042 0.741106 8 1 0 1.229322 1.358797 1.758323 9 6 0 -1.316561 0.346426 -0.311205 10 6 0 1.268511 -0.517869 0.716128 11 8 0 -1.243688 -0.390344 -1.262531 12 8 0 -2.387815 0.318643 0.554893 13 8 0 0.994975 -1.320086 1.576829 14 8 0 1.882314 -0.863289 -0.458820 15 6 0 1.966677 -2.281879 -0.769176 16 1 0 2.810331 -2.332397 -1.464639 17 1 0 2.142548 -2.873415 0.135596 18 1 0 1.023726 -2.562588 -1.252864 19 6 0 -3.404561 -0.691820 0.317483 20 1 0 -3.019440 -1.657692 0.659938 21 1 0 -4.239261 -0.343730 0.934945 22 1 0 -3.666096 -0.728946 -0.745204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113002 0.000000 3 C 1.527629 2.227577 0.000000 4 H 2.342277 2.846774 1.064098 0.000000 5 C 2.110393 2.857048 1.342360 2.242319 0.000000 6 H 3.173698 3.876380 2.243317 2.903428 1.064551 7 C 1.583234 2.253057 2.112687 3.175571 1.527666 8 H 2.262662 2.439958 2.888827 3.915279 2.235710 9 C 1.506949 2.158273 2.576201 3.093701 3.264101 10 C 2.611496 3.419400 3.240468 4.240158 2.588524 11 O 2.472184 3.303301 3.066145 3.418292 3.692996 12 O 2.318040 2.329304 3.655055 4.119258 4.365522 13 O 3.379729 3.983129 4.308764 5.308544 3.738473 14 O 3.287502 4.296799 3.389513 4.229523 2.669748 15 C 4.494663 5.504009 4.707749 5.454952 4.105821 16 H 5.202296 6.253889 5.123598 5.777140 4.425166 17 H 4.990594 5.891089 5.421443 6.267005 4.726328 18 H 4.467877 5.486639 4.776334 5.409279 4.475126 19 C 3.689720 3.777616 4.920153 5.278545 5.640794 20 H 4.084091 4.308726 5.367093 5.866441 5.869083 21 H 4.306605 4.119161 5.594291 5.912333 6.367596 22 H 4.031182 4.263435 5.004045 5.178097 5.856207 6 7 8 9 10 6 H 0.000000 7 C 2.340591 0.000000 8 H 2.844242 1.109926 0.000000 9 C 4.273245 2.635433 3.433564 0.000000 10 C 3.124011 1.507031 2.146993 2.912905 0.000000 11 O 4.566173 3.313084 4.277947 1.205472 3.200391 12 O 5.412165 3.472500 3.951436 1.377855 3.754260 13 O 4.272322 2.436085 2.695231 3.418353 1.207966 14 O 2.908197 2.353732 3.206211 3.423157 1.369880 15 C 4.275924 3.707060 4.492935 4.230530 2.409419 16 H 4.353564 4.355394 5.148979 5.053488 3.228849 17 H 4.900883 4.048122 4.623726 4.746835 2.578674 18 H 4.820223 4.054787 4.948412 3.850458 2.849163 19 C 6.657448 4.743059 5.268199 2.415149 4.693269 20 H 6.827276 4.817126 5.325188 2.803463 4.437215 21 H 7.413451 5.422236 5.786358 3.251366 5.514867 22 H 6.843128 5.199306 5.881448 2.620132 5.150766 11 12 13 14 15 11 O 0.000000 12 O 2.261575 0.000000 13 O 3.733363 3.895261 0.000000 14 O 3.262134 4.545171 2.267135 0.000000 15 C 3.758690 5.241897 2.715325 1.454592 0.000000 16 H 4.499721 6.174727 3.683859 2.007777 1.094520 17 H 4.425720 5.557809 2.409753 2.112264 1.095197 18 H 3.140048 4.817478 3.090600 2.062837 1.096316 19 C 2.693827 1.452987 4.619155 5.346316 5.706077 20 H 2.907810 2.077471 4.131610 5.090176 5.224303 21 H 3.715446 2.002755 5.363070 6.299699 6.721170 22 H 2.500068 2.102783 5.240884 5.557420 5.842971 16 17 18 19 20 16 H 0.000000 17 H 1.816421 0.000000 18 H 1.813779 1.810027 0.000000 19 C 6.670257 5.963460 5.057221 0.000000 20 H 6.241417 5.329075 4.563424 1.094761 0.000000 21 H 7.707759 6.911277 6.116280 1.095058 1.813861 22 H 6.710645 6.254191 5.061066 1.095026 1.804205 21 22 21 H 0.000000 22 H 1.816538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570029 0.7776295 0.6185733 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1751768663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000500 -0.000210 0.000272 Rot= 1.000000 0.000066 0.000020 -0.000067 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) = -0.205584718076 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.43D-07 Max=7.11D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-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 -0.000042642 0.000136689 0.000275511 2 1 0.000016141 -0.000012268 0.000042331 3 6 -0.000257596 0.000316929 0.000239339 4 1 -0.000033104 0.000046011 0.000057470 5 6 -0.000237083 -0.000064914 -0.000363151 6 1 -0.000035216 -0.000024060 -0.000059506 7 6 0.000059378 -0.000127488 -0.000262317 8 1 0.000035401 -0.000018139 -0.000034543 9 6 -0.000106585 0.000245430 0.000134235 10 6 -0.000074482 -0.000164484 -0.000254058 11 8 -0.000015241 0.000413578 0.000118767 12 8 -0.000262347 0.000249371 0.000018357 13 8 -0.000290046 -0.000129582 -0.000311028 14 8 0.000124576 -0.000425257 -0.000164594 15 6 0.000823760 -0.000355270 0.000460946 16 1 0.000072382 -0.000012429 0.000050923 17 1 0.000081352 0.000023933 0.000044676 18 1 0.000114787 -0.000077675 0.000058039 19 6 0.000009798 -0.000008551 -0.000037339 20 1 0.000014129 0.000008909 -0.000000270 21 1 -0.000005862 -0.000014641 -0.000009992 22 1 0.000008499 -0.000006090 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823760 RMS 0.000198562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 23 Maximum DWI gradient std dev = 0.017462354 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.79274 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388596 1.429842 0.181446 2 1 0 -0.922159 2.099406 0.892363 3 6 0 0.411367 2.166372 -0.891556 4 1 0 0.047583 2.749367 -1.704005 5 6 0 1.605637 1.790592 -0.407401 6 1 0 2.630390 1.935644 -0.656670 7 6 0 1.019403 0.965860 0.737049 8 1 0 1.236243 1.355934 1.753516 9 6 0 -1.318296 0.350125 -0.309135 10 6 0 1.267447 -0.520336 0.712189 11 8 0 -1.244166 -0.385487 -1.261276 12 8 0 -2.390792 0.321496 0.555304 13 8 0 0.991373 -1.321672 1.573049 14 8 0 1.884316 -0.867665 -0.460455 15 6 0 1.979937 -2.287532 -0.762071 16 1 0 2.824937 -2.335592 -1.456077 17 1 0 2.159203 -2.872043 0.146625 18 1 0 1.039990 -2.578985 -1.245044 19 6 0 -3.404700 -0.691701 0.316916 20 1 0 -3.017297 -1.656451 0.659996 21 1 0 -4.241022 -0.345761 0.933344 22 1 0 -3.664883 -0.729759 -0.746080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112838 0.000000 3 C 1.527662 2.228260 0.000000 4 H 2.342291 2.846749 1.064095 0.000000 5 C 2.110414 2.859109 1.342348 2.242313 0.000000 6 H 3.173728 3.879036 2.243316 2.903437 1.064562 7 C 1.583172 2.253599 2.112650 3.175544 1.527618 8 H 2.262072 2.439884 2.886803 3.912675 2.234936 9 C 1.506918 2.158821 2.574821 3.093162 3.260980 10 C 2.612922 3.419047 3.243959 4.244647 2.590027 11 O 2.471612 3.304019 3.064224 3.419348 3.685892 12 O 2.318834 2.330548 3.653637 4.116396 4.365374 13 O 3.378121 3.978531 4.310120 5.310667 3.739744 14 O 3.294951 4.302316 3.400118 4.242986 2.673351 15 C 4.507664 5.514031 4.723816 5.476458 4.110594 16 H 5.214093 6.262995 5.139230 5.799308 4.428522 17 H 4.999870 5.896289 5.433081 6.283632 4.727954 18 H 4.488476 5.505077 4.799847 5.439380 4.484953 19 C 3.690011 3.779474 4.918470 5.276678 5.638252 20 H 4.082191 4.306978 5.364422 5.864574 5.864551 21 H 4.308051 4.122544 5.593370 5.909955 6.367497 22 H 4.032150 4.267459 5.002454 5.177291 5.851944 6 7 8 9 10 6 H 0.000000 7 C 2.340558 0.000000 8 H 2.844064 1.110127 0.000000 9 C 4.269282 2.634097 3.433927 0.000000 10 C 3.124616 1.506958 2.146095 2.913224 0.000000 11 O 4.556905 3.308049 4.274804 1.205485 3.197022 12 O 5.411711 3.475294 3.957418 1.377796 3.757127 13 O 4.274123 2.435670 2.694829 3.416444 1.208071 14 O 2.907519 2.354550 3.204068 3.429669 1.369766 15 C 4.274274 3.708713 4.489554 4.247437 2.409163 16 H 4.349754 4.355381 5.143228 5.069017 3.228360 17 H 4.897056 4.046881 4.616247 4.762676 2.577910 18 H 4.822596 4.061409 4.951107 3.875193 2.849655 19 C 6.653805 4.743070 5.272095 2.414627 4.691968 20 H 6.821519 4.814291 5.325678 2.802171 4.433115 21 H 7.412776 5.425030 5.793866 3.251206 5.515670 22 H 6.836872 5.197820 5.883802 2.619835 5.147648 11 12 13 14 15 11 O 0.000000 12 O 2.261535 0.000000 13 O 3.729272 3.895490 0.000000 14 O 3.265150 4.552188 2.266849 0.000000 15 C 3.776482 5.257925 2.713472 1.454695 0.000000 16 H 4.516465 6.189475 3.683151 2.007696 1.094523 17 H 4.443879 5.573882 2.408768 2.112260 1.095225 18 H 3.166869 4.839866 3.086235 2.063270 1.096224 19 C 2.693022 1.453068 4.615213 5.348734 5.718846 20 H 2.906997 2.077436 4.124945 5.089538 5.233821 21 H 3.714712 2.002872 5.360931 6.303556 6.733887 22 H 2.498764 2.102866 5.235402 5.558255 5.855843 16 17 18 19 20 16 H 0.000000 17 H 1.816491 0.000000 18 H 1.813784 1.809769 0.000000 19 C 6.682384 5.978286 5.075118 0.000000 20 H 6.250656 5.342037 4.576223 1.094773 0.000000 21 H 7.719879 6.925598 6.133657 1.095030 1.813871 22 H 6.723136 6.269472 5.079806 1.095036 1.804211 21 22 21 H 0.000000 22 H 1.816551 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574369 0.7767218 0.6171342 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0785318073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000479 -0.000184 0.000270 Rot= 1.000000 0.000067 0.000020 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205669629169 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.53D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=8.66D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.38D-07 Max=4.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.13D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-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 -0.000036320 0.000106565 0.000245971 2 1 0.000015505 -0.000012936 0.000037339 3 6 -0.000236093 0.000269818 0.000211541 4 1 -0.000030210 0.000038904 0.000051879 5 6 -0.000221849 -0.000055531 -0.000332942 6 1 -0.000033122 -0.000020352 -0.000053913 7 6 0.000056863 -0.000117888 -0.000243123 8 1 0.000031899 -0.000016646 -0.000032370 9 6 -0.000105681 0.000212025 0.000123328 10 6 -0.000055080 -0.000151965 -0.000234206 11 8 -0.000060611 0.000382163 0.000090702 12 8 -0.000229491 0.000211759 0.000043853 13 8 -0.000296121 -0.000124555 -0.000313383 14 8 0.000201084 -0.000379113 -0.000116990 15 6 0.000771143 -0.000309323 0.000424837 16 1 0.000066533 -0.000011256 0.000044473 17 1 0.000076093 0.000022532 0.000039231 18 1 0.000104893 -0.000066818 0.000055149 19 6 -0.000023951 0.000023699 -0.000029387 20 1 0.000006883 0.000008467 0.000000128 21 1 -0.000007741 -0.000008046 -0.000008827 22 1 0.000005376 -0.000001503 -0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771143 RMS 0.000183177 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.017635216 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.96983 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389369 1.431417 0.185521 2 1 0 -0.920107 2.097952 0.901149 3 6 0 0.406684 2.170978 -0.888351 4 1 0 0.039982 2.758686 -1.696076 5 6 0 1.602563 1.789425 -0.412791 6 1 0 2.626287 1.931812 -0.667804 7 6 0 1.020503 0.963660 0.732979 8 1 0 1.243049 1.353099 1.748671 9 6 0 -1.320162 0.353587 -0.307063 10 6 0 1.266584 -0.522782 0.708254 11 8 0 -1.245215 -0.380630 -1.260235 12 8 0 -2.393624 0.324125 0.556053 13 8 0 0.987362 -1.323362 1.568940 14 8 0 1.887410 -0.871878 -0.461672 15 6 0 1.993451 -2.292850 -0.754995 16 1 0 2.839463 -2.338616 -1.447928 17 1 0 2.176172 -2.870604 0.157354 18 1 0 1.056256 -2.594473 -1.236875 19 6 0 -3.405389 -0.691037 0.316455 20 1 0 -3.016426 -1.654971 0.660098 21 1 0 -4.243145 -0.346724 0.931800 22 1 0 -3.664142 -0.729724 -0.746879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112688 0.000000 3 C 1.527695 2.228905 0.000000 4 H 2.342304 2.846738 1.064091 0.000000 5 C 2.110436 2.861030 1.342337 2.242309 0.000000 6 H 3.173758 3.881511 2.243319 2.903453 1.064574 7 C 1.583113 2.254078 2.112605 3.175507 1.527569 8 H 2.261496 2.439743 2.884843 3.910157 2.234177 9 C 1.506895 2.159312 2.573481 3.092548 3.258087 10 C 2.614254 3.418636 3.247294 4.248927 2.591509 11 O 2.471072 3.304640 3.062315 3.420087 3.679285 12 O 2.319575 2.331696 3.652244 4.113588 4.365234 13 O 3.376099 3.973634 4.311134 5.312341 3.741012 14 O 3.302688 4.308053 3.410803 4.256493 2.676949 15 C 4.520239 5.523656 4.739343 5.497244 4.115199 16 H 5.225577 6.271815 5.154413 5.820752 4.431947 17 H 5.009010 5.901417 5.444459 6.299795 4.729689 18 H 4.507863 5.522319 4.822130 5.468088 4.494010 19 C 3.690302 3.781130 4.916765 5.274604 5.635962 20 H 4.080740 4.305471 5.362206 5.862896 5.860888 21 H 4.309328 4.125526 5.592198 5.907155 6.367367 22 H 4.032870 4.271004 5.000571 5.175955 5.847727 6 7 8 9 10 6 H 0.000000 7 C 2.340524 0.000000 8 H 2.843872 1.110324 0.000000 9 C 4.265606 2.632982 3.434403 0.000000 10 C 3.125277 1.506877 2.145216 2.913786 0.000000 11 O 4.548285 3.303559 4.272095 1.205499 3.194415 12 O 5.411283 3.478013 3.963145 1.377736 3.759992 13 O 4.276126 2.435241 2.694647 3.414120 1.208170 14 O 2.906735 2.355402 3.201771 3.437177 1.369679 15 C 4.272687 3.710196 4.486022 4.264306 2.408853 16 H 4.346331 4.355456 5.137659 5.084487 3.228052 17 H 4.893536 4.045800 4.608978 4.778645 2.577423 18 H 4.824531 4.067175 4.952949 3.899099 2.849503 19 C 6.650505 4.743420 5.276145 2.414163 4.691390 20 H 6.816784 4.812415 5.326969 2.801252 4.430388 21 H 7.412122 5.427949 5.801293 3.251007 5.517072 22 H 6.830778 5.196483 5.886124 2.619397 5.145124 11 12 13 14 15 11 O 0.000000 12 O 2.261509 0.000000 13 O 3.725235 3.895025 0.000000 14 O 3.269918 4.559982 2.266563 0.000000 15 C 3.794840 5.273881 2.711603 1.454801 0.000000 16 H 4.533600 6.204138 3.682731 2.007592 1.094526 17 H 4.462670 5.590017 2.408277 2.112223 1.095248 18 H 3.193496 4.861530 3.081081 2.063756 1.096138 19 C 2.692332 1.453144 4.611379 5.352747 5.732476 20 H 2.906683 2.077385 4.119014 5.091091 5.244829 21 H 3.713994 2.002986 5.358916 6.308824 6.747430 22 H 2.497321 2.102961 5.229906 5.560691 5.869565 16 17 18 19 20 16 H 0.000000 17 H 1.816562 0.000000 18 H 1.813790 1.809512 0.000000 19 C 6.695203 5.994135 5.093346 0.000000 20 H 6.261196 5.356639 4.589979 1.094784 0.000000 21 H 7.732663 6.940992 6.151356 1.095005 1.813883 22 H 6.736237 6.285720 5.098975 1.095048 1.804218 21 22 21 H 0.000000 22 H 1.816562 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2581126 0.7756251 0.6156348 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9756566833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000459 -0.000155 0.000263 Rot= 1.000000 0.000067 0.000019 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205747707963 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=8.65D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=4.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.15D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-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 -0.000030914 0.000081490 0.000218504 2 1 0.000014738 -0.000013077 0.000032767 3 6 -0.000215371 0.000226519 0.000184678 4 1 -0.000027467 0.000032563 0.000046358 5 6 -0.000206220 -0.000050674 -0.000305547 6 1 -0.000030993 -0.000017623 -0.000048860 7 6 0.000053351 -0.000109265 -0.000224209 8 1 0.000028674 -0.000015202 -0.000030205 9 6 -0.000103487 0.000182102 0.000113441 10 6 -0.000040720 -0.000141467 -0.000214569 11 8 -0.000095285 0.000350012 0.000069816 12 8 -0.000200065 0.000180528 0.000064686 13 8 -0.000302432 -0.000121269 -0.000314957 14 8 0.000260922 -0.000332698 -0.000073991 15 6 0.000724011 -0.000265509 0.000388278 16 1 0.000061410 -0.000009696 0.000038590 17 1 0.000071511 0.000021056 0.000034274 18 1 0.000095933 -0.000057213 0.000051665 19 6 -0.000051859 0.000051264 -0.000020988 20 1 0.000000831 0.000008183 0.000000489 21 1 -0.000009174 -0.000002408 -0.000007552 22 1 0.000002606 0.000002386 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724011 RMS 0.000170013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 37 Maximum DWI gradient std dev = 0.017571851 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 8.14693 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390100 1.432690 0.189426 2 1 0 -0.918017 2.096331 0.909604 3 6 0 0.402059 2.175160 -0.885364 4 1 0 0.032479 2.767283 -1.688535 5 6 0 1.599490 1.788242 -0.418147 6 1 0 2.622154 1.928191 -0.678748 7 6 0 1.021611 0.961452 0.728936 8 1 0 1.249687 1.350314 1.743829 9 6 0 -1.322138 0.356797 -0.304991 10 6 0 1.265880 -0.525202 0.704355 11 8 0 -1.246781 -0.375844 -1.259362 12 8 0 -2.396303 0.326554 0.557121 13 8 0 0.982921 -1.325180 1.564506 14 8 0 1.891527 -0.875853 -0.462460 15 6 0 2.007191 -2.297759 -0.748032 16 1 0 2.853908 -2.341343 -1.440251 17 1 0 2.193419 -2.869086 0.167668 18 1 0 1.072503 -2.608962 -1.228505 19 6 0 -3.406606 -0.689833 0.316129 20 1 0 -3.016771 -1.653253 0.660258 21 1 0 -4.245596 -0.346636 0.930375 22 1 0 -3.663897 -0.728856 -0.747560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112552 0.000000 3 C 1.527728 2.229512 0.000000 4 H 2.342317 2.846743 1.064087 0.000000 5 C 2.110457 2.862811 1.342326 2.242305 0.000000 6 H 3.173787 3.883806 2.243325 2.903474 1.064585 7 C 1.583055 2.254495 2.112557 3.175464 1.527522 8 H 2.260942 2.439553 2.882968 3.907752 2.233446 9 C 1.506880 2.159753 2.572184 3.091864 3.255418 10 C 2.615486 3.418183 3.250439 4.252959 2.592938 11 O 2.470564 3.305171 3.060420 3.420518 3.673169 12 O 2.320255 2.332741 3.650881 4.110853 4.365093 13 O 3.373705 3.968527 4.311804 5.313556 3.742254 14 O 3.310612 4.313929 3.421410 4.269866 2.680420 15 C 4.532337 5.532868 4.754189 5.517126 4.119520 16 H 5.236675 6.280302 5.168971 5.841247 4.435282 17 H 5.018000 5.906512 5.455481 6.315363 4.731452 18 H 4.526002 5.538363 4.843044 5.495206 4.502199 19 C 3.690592 3.782592 4.915049 5.272347 5.633916 20 H 4.079722 4.304222 5.360420 5.861391 5.858047 21 H 4.310436 4.128111 5.590802 5.903991 6.367201 22 H 4.033357 4.274077 4.998429 5.174130 5.843589 6 7 8 9 10 6 H 0.000000 7 C 2.340491 0.000000 8 H 2.843675 1.110514 0.000000 9 C 4.262207 2.632065 3.434971 0.000000 10 C 3.125954 1.506789 2.144371 2.914539 0.000000 11 O 4.540302 3.299589 4.269793 1.205515 3.192485 12 O 5.410870 3.480624 3.968577 1.377672 3.762812 13 O 4.278282 2.434823 2.694734 3.411358 1.208260 14 O 2.905729 2.356241 3.199295 3.445557 1.369616 15 C 4.271022 3.711504 4.482368 4.281049 2.408512 16 H 4.343100 4.355587 5.132273 5.099817 3.227931 17 H 4.890204 4.044896 4.601983 4.794671 2.577238 18 H 4.825910 4.072103 4.953992 3.922106 2.848754 19 C 6.647539 4.744076 5.280303 2.413759 4.691477 20 H 6.813014 4.811438 5.328998 2.800677 4.428945 21 H 7.411485 5.430943 5.808570 3.250778 5.518998 22 H 6.824886 5.195302 5.888402 2.618844 5.143174 11 12 13 14 15 11 O 0.000000 12 O 2.261498 0.000000 13 O 3.721162 3.893868 0.000000 14 O 3.276284 4.568458 2.266286 0.000000 15 C 3.813600 5.289725 2.709773 1.454904 0.000000 16 H 4.550994 6.218672 3.682627 2.007464 1.094530 17 H 4.481924 5.606188 2.408341 2.112150 1.095264 18 H 3.219759 4.882451 3.075229 2.064289 1.096057 19 C 2.691766 1.453215 4.607609 5.358266 5.746917 20 H 2.906816 2.077320 4.113738 5.094726 5.257268 21 H 3.713313 2.003095 5.356964 6.315405 6.761751 22 H 2.495798 2.103064 5.224383 5.564676 5.884105 16 17 18 19 20 16 H 0.000000 17 H 1.816635 0.000000 18 H 1.813797 1.809258 0.000000 19 C 6.708680 6.010946 5.111885 0.000000 20 H 6.272996 5.372800 4.604668 1.094794 0.000000 21 H 7.746075 6.957399 6.169365 1.094982 1.813897 22 H 6.749941 6.302887 5.118554 1.095060 1.804226 21 22 21 H 0.000000 22 H 1.816572 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2590450 0.7743563 0.6140919 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8684556006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000439 -0.000126 0.000254 Rot= 1.000000 0.000067 0.000018 -0.000055 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) = -0.205819876369 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.22D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-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 -0.000026345 0.000060934 0.000193142 2 1 0.000013867 -0.000012758 0.000028643 3 6 -0.000195573 0.000187435 0.000159175 4 1 -0.000024903 0.000027007 0.000040956 5 6 -0.000190207 -0.000048755 -0.000280150 6 1 -0.000028784 -0.000015587 -0.000044237 7 6 0.000049198 -0.000101574 -0.000205780 8 1 0.000025706 -0.000013863 -0.000028024 9 6 -0.000100490 0.000155739 0.000104680 10 6 -0.000030480 -0.000132759 -0.000196050 11 8 -0.000120817 0.000317417 0.000055688 12 8 -0.000174893 0.000155678 0.000080750 13 8 -0.000308424 -0.000119187 -0.000316753 14 8 0.000305940 -0.000287642 -0.000036209 15 6 0.000681829 -0.000224759 0.000352705 16 1 0.000056941 -0.000007935 0.000033386 17 1 0.000067462 0.000019579 0.000029883 18 1 0.000087933 -0.000048844 0.000047846 19 6 -0.000073998 0.000073981 -0.000012295 20 1 -0.000004030 0.000008109 0.000000801 21 1 -0.000010143 0.000002221 -0.000006210 22 1 0.000000211 0.000005563 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681829 RMS 0.000158814 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 = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.017264366 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 8.32404 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390788 1.433687 0.193132 2 1 0 -0.915907 2.094611 0.917649 3 6 0 0.397543 2.178886 -0.882631 4 1 0 0.025160 2.775098 -1.681465 5 6 0 1.596452 1.787011 -0.423435 6 1 0 2.618043 1.924718 -0.689431 7 6 0 1.022699 0.959247 0.724958 8 1 0 1.256106 1.347590 1.739034 9 6 0 -1.324201 0.359751 -0.302919 10 6 0 1.265294 -0.527591 0.700517 11 8 0 -1.248797 -0.371207 -1.258599 12 8 0 -2.398835 0.328823 0.558478 13 8 0 0.978040 -1.327145 1.559751 14 8 0 1.896574 -0.879533 -0.462823 15 6 0 2.021121 -2.302203 -0.741252 16 1 0 2.868273 -2.343675 -1.433075 17 1 0 2.210887 -2.867477 0.177486 18 1 0 1.088714 -2.622399 -1.220075 19 6 0 -3.408312 -0.688116 0.315964 20 1 0 -3.018225 -1.651303 0.660492 21 1 0 -4.248327 -0.345562 0.929131 22 1 0 -3.664153 -0.727205 -0.748084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112428 0.000000 3 C 1.527761 2.230081 0.000000 4 H 2.342330 2.846764 1.064084 0.000000 5 C 2.110478 2.864450 1.342315 2.242301 0.000000 6 H 3.173814 3.885920 2.243334 2.903501 1.064596 7 C 1.582997 2.254856 2.112506 3.175416 1.527479 8 H 2.260417 2.439334 2.881199 3.905486 2.232756 9 C 1.506873 2.160146 2.570938 3.091127 3.252969 10 C 2.616612 3.417708 3.253362 4.256703 2.594285 11 O 2.470090 3.305621 3.058555 3.420675 3.667539 12 O 2.320873 2.333685 3.649556 4.108206 4.364949 13 O 3.370983 3.963299 4.312129 5.314307 3.743451 14 O 3.318628 4.319871 3.431801 4.282943 2.683669 15 C 4.543925 5.541666 4.768244 5.535959 4.123472 16 H 5.247332 6.288427 5.182765 5.860617 4.438408 17 H 5.026826 5.911599 5.466063 6.330226 4.733170 18 H 4.542897 5.553247 4.862502 5.520598 4.509471 19 C 3.690879 3.783871 4.913336 5.269944 5.632107 20 H 4.079094 4.303224 5.359015 5.860032 5.855949 21 H 4.311383 4.130327 5.589224 5.900544 6.367004 22 H 4.033641 4.276701 4.996082 5.171881 5.839575 6 7 8 9 10 6 H 0.000000 7 C 2.340459 0.000000 8 H 2.843482 1.110693 0.000000 9 C 4.259085 2.631325 3.435605 0.000000 10 C 3.126612 1.506697 2.143573 2.915432 0.000000 11 O 4.532954 3.296104 4.267857 1.205533 3.191120 12 O 5.410473 3.483109 3.973687 1.377606 3.765562 13 O 4.280542 2.434432 2.695120 3.408148 1.208340 14 O 2.904426 2.357030 3.196631 3.454676 1.369576 15 C 4.269176 3.712637 4.478622 4.297594 2.408157 16 H 4.339908 4.355748 5.127065 5.114940 3.227990 17 H 4.886968 4.044173 4.595305 4.810680 2.577358 18 H 4.826666 4.076236 4.954307 3.944179 2.847468 19 C 6.644899 4.744991 5.284508 2.413413 4.692147 20 H 6.810120 4.811257 5.331652 2.800395 4.428641 21 H 7.410867 5.433961 5.815624 3.250527 5.521360 22 H 6.819246 5.194281 5.890626 2.618209 5.141764 11 12 13 14 15 11 O 0.000000 12 O 2.261504 0.000000 13 O 3.716950 3.892051 0.000000 14 O 3.284054 4.577523 2.266025 0.000000 15 C 3.832591 5.305431 2.708020 1.455000 0.000000 16 H 4.568516 6.233054 3.682842 2.007312 1.094535 17 H 4.501458 5.622369 2.408982 2.112040 1.095274 18 H 3.245506 4.902648 3.068772 2.064861 1.095983 19 C 2.691318 1.453280 4.603851 5.365163 5.762094 20 H 2.907307 2.077245 4.109000 5.100267 5.271012 21 H 3.712682 2.003197 5.355007 6.323170 6.776769 22 H 2.494255 2.103171 5.218810 5.570122 5.899407 16 17 18 19 20 16 H 0.000000 17 H 1.816709 0.000000 18 H 1.813805 1.809009 0.000000 19 C 6.722763 6.028615 5.130703 0.000000 20 H 6.285958 5.390361 4.620228 1.094804 0.000000 21 H 7.760056 6.974703 6.187656 1.094962 1.813912 22 H 6.764228 6.320881 5.138509 1.095072 1.804235 21 22 21 H 0.000000 22 H 1.816580 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602408 0.7729374 0.6125211 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7588126884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000421 -0.000096 0.000242 Rot= 1.000000 0.000066 0.000017 -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) = -0.205886961967 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.44D-07 Max=7.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-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 -0.000022535 0.000044399 0.000169925 2 1 0.000012929 -0.000012079 0.000024976 3 6 -0.000176932 0.000152911 0.000135469 4 1 -0.000022518 0.000022239 0.000035771 5 6 -0.000174079 -0.000048566 -0.000256358 6 1 -0.000026495 -0.000014029 -0.000039974 7 6 0.000044634 -0.000094861 -0.000188100 8 1 0.000022991 -0.000012667 -0.000025838 9 6 -0.000097062 0.000132856 0.000097050 10 6 -0.000023551 -0.000125604 -0.000179141 11 8 -0.000138568 0.000284685 0.000047405 12 8 -0.000154179 0.000136868 0.000092178 13 8 -0.000313609 -0.000117859 -0.000319244 14 8 0.000338212 -0.000245271 -0.000003793 15 6 0.000644042 -0.000187653 0.000319115 16 1 0.000053057 -0.000006108 0.000028904 17 1 0.000063826 0.000018153 0.000026079 18 1 0.000080870 -0.000041645 0.000043893 19 6 -0.000090766 0.000092066 -0.000003425 20 1 -0.000007764 0.000008237 0.000001082 21 1 -0.000010680 0.000005873 -0.000004827 22 1 -0.000001822 0.000008057 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644042 RMS 0.000149304 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 45 Maximum DWI gradient std dev = 0.016738214 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.50115 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391433 1.434437 0.196613 2 1 0 -0.913791 2.092854 0.925224 3 6 0 0.393182 2.182141 -0.880175 4 1 0 0.018102 2.782102 -1.674924 5 6 0 1.593482 1.785713 -0.428617 6 1 0 2.614003 1.921352 -0.699776 7 6 0 1.023747 0.957053 0.721078 8 1 0 1.262257 1.344927 1.734328 9 6 0 -1.326333 0.362450 -0.300850 10 6 0 1.264785 -0.529946 0.696750 11 8 0 -1.251189 -0.366791 -1.257884 12 8 0 -2.401238 0.330981 0.560079 13 8 0 0.972721 -1.329269 1.554673 14 8 0 1.902444 -0.882875 -0.462783 15 6 0 2.035202 -2.306151 -0.734704 16 1 0 2.882568 -2.345546 -1.426396 17 1 0 2.228504 -2.865771 0.186760 18 1 0 1.104877 -2.634767 -1.211714 19 6 0 -3.410452 -0.685927 0.315988 20 1 0 -3.020638 -1.649125 0.660819 21 1 0 -4.251280 -0.343598 0.928134 22 1 0 -3.664904 -0.724849 -0.748412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112315 0.000000 3 C 1.527794 2.230609 0.000000 4 H 2.342344 2.846798 1.064079 0.000000 5 C 2.110496 2.865945 1.342304 2.242297 0.000000 6 H 3.173838 3.887849 2.243346 2.903534 1.064607 7 C 1.582938 2.255166 2.112454 3.175367 1.527440 8 H 2.259927 2.439104 2.879556 3.903383 2.232114 9 C 1.506871 2.160497 2.569751 3.090356 3.250741 10 C 2.617631 3.417232 3.256040 4.260132 2.595528 11 O 2.469648 3.306002 3.056742 3.420607 3.662391 12 O 2.321430 2.334529 3.648275 4.105660 4.364808 13 O 3.367984 3.958038 4.312117 5.314600 3.744582 14 O 3.326651 4.325818 3.441861 4.295590 2.686631 15 C 4.554987 5.550060 4.781439 5.553650 4.127003 16 H 5.257519 6.296177 5.195705 5.878751 4.441239 17 H 5.035469 5.916697 5.476145 6.344306 4.734790 18 H 4.558590 5.567039 4.880474 5.544197 4.515819 19 C 3.691161 3.784985 4.911645 5.267442 5.630524 20 H 4.078794 4.302455 5.357931 5.858790 5.854493 21 H 4.312186 4.132208 5.587519 5.896910 6.366788 22 H 4.033758 4.278917 4.993598 5.169301 5.835736 6 7 8 9 10 6 H 0.000000 7 C 2.340430 0.000000 8 H 2.843298 1.110859 0.000000 9 C 4.256238 2.630734 3.436278 0.000000 10 C 3.127225 1.506605 2.142830 2.916413 0.000000 11 O 4.526234 3.293051 4.266230 1.205551 3.190194 12 O 5.410098 3.485456 3.978460 1.377538 3.768235 13 O 4.282860 2.434082 2.695817 3.404487 1.208409 14 O 2.902787 2.357747 3.193781 3.464398 1.369556 15 C 4.267085 3.713603 4.474811 4.313882 2.407801 16 H 4.336649 4.355918 5.122028 5.129809 3.228215 17 H 4.883758 4.043627 4.588962 4.826597 2.577774 18 H 4.826776 4.079637 4.953977 3.965320 2.845712 19 C 6.642570 4.746114 5.288692 2.413118 4.693309 20 H 6.807988 4.811740 5.334787 2.800342 4.429300 21 H 7.410277 5.436954 5.822384 3.250265 5.524060 22 H 6.813914 5.193423 5.892782 2.617527 5.140848 11 12 13 14 15 11 O 0.000000 12 O 2.261523 0.000000 13 O 3.712495 3.889633 0.000000 14 O 3.293012 4.587087 2.265785 0.000000 15 C 3.851649 5.320989 2.706365 1.455088 0.000000 16 H 4.586046 6.247278 3.683355 2.007137 1.094540 17 H 4.521080 5.638537 2.410190 2.111894 1.095279 18 H 3.270611 4.922169 3.061811 2.065463 1.095915 19 C 2.690973 1.453339 4.600048 5.373280 5.777909 20 H 2.908049 2.077167 4.104656 5.107480 5.285895 21 H 3.712110 2.003292 5.352970 6.331966 6.792385 22 H 2.492747 2.103277 5.213166 5.576910 5.915397 16 17 18 19 20 16 H 0.000000 17 H 1.816784 0.000000 18 H 1.813814 1.808765 0.000000 19 C 6.737384 6.047004 5.149762 0.000000 20 H 6.299945 5.409108 4.636566 1.094813 0.000000 21 H 7.774535 6.992753 6.206192 1.094944 1.813929 22 H 6.779064 6.339587 5.158804 1.095083 1.804244 21 22 21 H 0.000000 22 H 1.816588 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616987 0.7713933 0.6109358 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6484587747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000404 -0.000067 0.000230 Rot= 1.000000 0.000065 0.000015 -0.000048 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) = -0.205949687831 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=1.53D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.40D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-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 -0.000019502 0.000031280 0.000148883 2 1 0.000011951 -0.000011160 0.000021754 3 6 -0.000159616 0.000123024 0.000113921 4 1 -0.000020335 0.000018223 0.000030921 5 6 -0.000158197 -0.000049211 -0.000234022 6 1 -0.000024174 -0.000012802 -0.000036069 7 6 0.000039877 -0.000088984 -0.000171454 8 1 0.000020513 -0.000011620 -0.000023677 9 6 -0.000093400 0.000113303 0.000090456 10 6 -0.000019164 -0.000119879 -0.000164116 11 8 -0.000149800 0.000252212 0.000043883 12 8 -0.000137689 0.000123498 0.000099365 13 8 -0.000317628 -0.000116935 -0.000322497 14 8 0.000359858 -0.000206506 0.000023497 15 6 0.000610095 -0.000154474 0.000288127 16 1 0.000049698 -0.000004310 0.000025134 17 1 0.000060493 0.000016807 0.000022841 18 1 0.000074690 -0.000035511 0.000039959 19 6 -0.000102799 0.000105953 0.000005466 20 1 -0.000010489 0.000008512 0.000001354 21 1 -0.000010849 0.000008646 -0.000003424 22 1 -0.000003532 0.000009933 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610095 RMS 0.000141208 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 = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.016064594 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 8.67827 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392037 1.434972 0.199851 2 1 0 -0.911685 2.091114 0.932289 3 6 0 0.389011 2.184933 -0.878006 4 1 0 0.011365 2.788303 -1.668945 5 6 0 1.590607 1.784341 -0.433656 6 1 0 2.610077 1.918066 -0.709717 7 6 0 1.024733 0.954877 0.717321 8 1 0 1.268102 1.342316 1.729748 9 6 0 -1.328514 0.364905 -0.298785 10 6 0 1.264318 -0.532266 0.693055 11 8 0 -1.253881 -0.362664 -1.257155 12 8 0 -2.403537 0.333081 0.561872 13 8 0 0.966981 -1.331561 1.549274 14 8 0 1.909021 -0.885859 -0.462369 15 6 0 2.049392 -2.309593 -0.728423 16 1 0 2.896803 -2.346918 -1.420184 17 1 0 2.246187 -2.863964 0.195469 18 1 0 1.120986 -2.646082 -1.203536 19 6 0 -3.412964 -0.683315 0.316220 20 1 0 -3.023840 -1.646729 0.661256 21 1 0 -4.254395 -0.340864 0.927439 22 1 0 -3.666137 -0.721882 -0.748508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112214 0.000000 3 C 1.527827 2.231094 0.000000 4 H 2.342357 2.846842 1.064075 0.000000 5 C 2.110513 2.867295 1.342294 2.242294 0.000000 6 H 3.173859 3.889593 2.243362 2.903573 1.064618 7 C 1.582878 2.255429 2.112404 3.175316 1.527407 8 H 2.259476 2.438875 2.878052 3.901459 2.231527 9 C 1.506875 2.160807 2.568636 3.089575 3.248731 10 C 2.618546 3.416774 3.258460 4.263228 2.596653 11 O 2.469238 3.306325 3.055012 3.420381 3.657716 12 O 2.321928 2.335275 3.647044 4.103219 4.364678 13 O 3.364755 3.952817 4.311782 5.314453 3.745633 14 O 3.334615 4.331722 3.451513 4.307712 2.689270 15 C 4.565527 5.558072 4.793746 5.570160 4.130093 16 H 5.267227 6.303558 5.207749 5.895603 4.443725 17 H 5.043917 5.921812 5.485691 6.357561 4.736277 18 H 4.573154 5.579832 4.896985 5.566004 4.521272 19 C 3.691433 3.785947 4.909994 5.264888 5.629153 20 H 4.078745 4.301874 5.357099 5.857628 5.853562 21 H 4.312863 4.133794 5.585741 5.893183 6.366563 22 H 4.033750 4.280774 4.991049 5.166490 5.832121 6 7 8 9 10 6 H 0.000000 7 C 2.340403 0.000000 8 H 2.843127 1.111011 0.000000 9 C 4.253665 2.630268 3.436960 0.000000 10 C 3.127772 1.506514 2.142149 2.917437 0.000000 11 O 4.520131 3.290373 4.264850 1.205569 3.189578 12 O 5.409753 3.487668 3.982891 1.377468 3.770834 13 O 4.285193 2.433779 2.696825 3.400385 1.208467 14 O 2.900802 2.358377 3.190754 3.474593 1.369553 15 C 4.264718 3.714414 4.470957 4.329870 2.407454 16 H 4.333251 4.356080 5.117146 5.144397 3.228584 17 H 4.880531 4.043245 4.582952 4.842351 2.578464 18 H 4.826250 4.082385 4.953092 3.985557 2.843558 19 C 6.640538 4.747390 5.292790 2.412868 4.694868 20 H 6.806493 4.812737 5.338242 2.800443 4.430726 21 H 7.409724 5.439880 5.828788 3.250003 5.527003 22 H 6.808942 5.192730 5.894861 2.616838 5.140374 11 12 13 14 15 11 O 0.000000 12 O 2.261554 0.000000 13 O 3.707699 3.886694 0.000000 14 O 3.302933 4.597068 2.265568 0.000000 15 C 3.870621 5.336400 2.704822 1.455166 0.000000 16 H 4.603480 6.261353 3.684134 2.006943 1.094546 17 H 4.540605 5.654669 2.411931 2.111713 1.095277 18 H 3.294976 4.941087 3.054447 2.066087 1.095854 19 C 2.690718 1.453393 4.596147 5.382448 5.794256 20 H 2.908931 2.077090 4.100556 5.116109 5.301725 21 H 3.711605 2.003377 5.350788 6.341631 6.808488 22 H 2.491333 2.103379 5.207427 5.584904 5.931991 16 17 18 19 20 16 H 0.000000 17 H 1.816858 0.000000 18 H 1.813825 1.808526 0.000000 19 C 6.752469 6.065954 5.169025 0.000000 20 H 6.314798 5.428794 4.653573 1.094821 0.000000 21 H 7.789431 7.011375 6.224935 1.094928 1.813947 22 H 6.794415 6.358867 5.179397 1.095094 1.804251 21 22 21 H 0.000000 22 H 1.816596 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2634101 0.7697497 0.6093470 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5388769708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000390 -0.000041 0.000219 Rot= 1.000000 0.000064 0.000014 -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) = -0.206008672344 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=2.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.45D-07 Max=4.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.48D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-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 -0.000017098 0.000021070 0.000130036 2 1 0.000010981 -0.000010111 0.000018952 3 6 -0.000143790 0.000097673 0.000094762 4 1 -0.000018344 0.000014890 0.000026500 5 6 -0.000142992 -0.000050103 -0.000213207 6 1 -0.000021877 -0.000011800 -0.000032495 7 6 0.000035106 -0.000083958 -0.000156037 8 1 0.000018277 -0.000010729 -0.000021583 9 6 -0.000089678 0.000096730 0.000084795 10 6 -0.000016690 -0.000115317 -0.000150964 11 8 -0.000155704 0.000220434 0.000043949 12 8 -0.000124927 0.000114780 0.000102880 13 8 -0.000320240 -0.000116119 -0.000326357 14 8 0.000372973 -0.000171835 0.000046097 15 6 0.000579443 -0.000125254 0.000260052 16 1 0.000046805 -0.000002612 0.000022025 17 1 0.000057391 0.000015550 0.000020125 18 1 0.000069294 -0.000030316 0.000036143 19 6 -0.000110879 0.000116226 0.000014176 20 1 -0.000012344 0.000008861 0.000001637 21 1 -0.000010744 0.000010662 -0.000002032 22 1 -0.000004961 0.000011277 0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579443 RMS 0.000134280 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 = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.015333998 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 8.85539 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392605 1.435326 0.202841 2 1 0 -0.909603 2.089433 0.938828 3 6 0 0.385054 2.187285 -0.876120 4 1 0 0.004989 2.793734 -1.663532 5 6 0 1.587844 1.782897 -0.438524 6 1 0 2.606294 1.914845 -0.719205 7 6 0 1.025644 0.952724 0.713705 8 1 0 1.273617 1.339745 1.725323 9 6 0 -1.330728 0.367128 -0.296726 10 6 0 1.263863 -0.534549 0.689429 11 8 0 -1.256797 -0.358880 -1.256356 12 8 0 -2.405759 0.335178 0.563804 13 8 0 0.960846 -1.334022 1.543556 14 8 0 1.916191 -0.888477 -0.461618 15 6 0 2.063652 -2.312536 -0.722426 16 1 0 2.910993 -2.347782 -1.414392 17 1 0 2.263849 -2.862061 0.203620 18 1 0 1.137037 -2.656383 -1.195637 19 6 0 -3.415784 -0.680335 0.316677 20 1 0 -3.027659 -1.644123 0.661821 21 1 0 -4.257615 -0.337481 0.927092 22 1 0 -3.667828 -0.718405 -0.748347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112124 0.000000 3 C 1.527859 2.231535 0.000000 4 H 2.342372 2.846893 1.064071 0.000000 5 C 2.110529 2.868503 1.342283 2.242291 0.000000 6 H 3.173878 3.891156 2.243381 2.903617 1.064628 7 C 1.582819 2.255653 2.112354 3.175266 1.527379 8 H 2.259066 2.438659 2.876695 3.899723 2.230999 9 C 1.506881 2.161082 2.567601 3.088805 3.246932 10 C 2.619363 3.416348 3.260618 4.265989 2.597652 11 O 2.468858 3.306601 3.053393 3.420069 3.653497 12 O 2.322371 2.335922 3.645863 4.100882 4.364563 13 O 3.361344 3.947698 4.311145 5.313892 3.746592 14 O 3.342470 4.337547 3.460709 4.319256 2.691577 15 C 4.575564 5.565729 4.805175 5.585496 4.132743 16 H 5.276467 6.310585 5.218902 5.911186 4.445846 17 H 5.052156 5.926941 5.494689 6.369987 4.737612 18 H 4.586679 5.591730 4.912096 5.586075 4.525886 19 C 3.691693 3.786770 4.908399 5.262326 5.627978 20 H 4.078870 4.301434 5.356450 5.856518 5.853041 21 H 4.313431 4.135122 5.583940 5.889451 6.366341 22 H 4.033659 4.282326 4.988508 5.163552 5.828773 6 7 8 9 10 6 H 0.000000 7 C 2.340377 0.000000 8 H 2.842971 1.111146 0.000000 9 C 4.251360 2.629902 3.437627 0.000000 10 C 3.128243 1.506426 2.141530 2.918463 0.000000 11 O 4.514625 3.288006 4.263653 1.205588 3.189149 12 O 5.409449 3.489751 3.986990 1.377398 3.773372 13 O 4.287508 2.433528 2.698128 3.395860 1.208515 14 O 2.898484 2.358915 3.187568 3.485142 1.369565 15 C 4.262068 3.715085 4.467078 4.345531 2.407122 16 H 4.329679 4.356223 5.112403 5.158693 3.229074 17 H 4.877265 4.043010 4.577261 4.857880 2.579399 18 H 4.825125 4.084562 4.951737 4.004937 2.841080 19 C 6.638783 4.748768 5.296743 2.412654 4.696732 20 H 6.805507 4.814101 5.341861 2.800628 4.432728 21 H 7.409219 5.442701 5.834791 3.249750 5.530103 22 H 6.804372 5.192201 5.896856 2.616177 5.140290 11 12 13 14 15 11 O 0.000000 12 O 2.261595 0.000000 13 O 3.702480 3.883320 0.000000 14 O 3.313599 4.607393 2.265373 0.000000 15 C 3.889375 5.351674 2.703395 1.455235 0.000000 16 H 4.620734 6.275300 3.685138 2.006734 1.094553 17 H 4.559869 5.670742 2.414156 2.111502 1.095271 18 H 3.318532 4.959483 3.046778 2.066725 1.095798 19 C 2.690537 1.453441 4.592106 5.392497 5.811027 20 H 2.909847 2.077017 4.096559 5.125892 5.318305 21 H 3.711174 2.003452 5.348408 6.352007 6.824967 22 H 2.490061 2.103473 5.201580 5.593962 5.949100 16 17 18 19 20 16 H 0.000000 17 H 1.816932 0.000000 18 H 1.813838 1.808294 0.000000 19 C 6.767946 6.085305 5.188452 0.000000 20 H 6.330355 5.449163 4.671137 1.094830 0.000000 21 H 7.804666 7.030392 6.243842 1.094914 1.813966 22 H 6.810241 6.378581 5.200246 1.095103 1.804257 21 22 21 H 0.000000 22 H 1.816603 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2653609 0.7680313 0.6077629 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4312518640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000379 -0.000016 0.000208 Rot= 1.000000 0.000062 0.000012 -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) = -0.206064435594 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.56D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-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 -0.000015262 0.000013197 0.000113363 2 1 0.000010047 -0.000009029 0.000016529 3 6 -0.000129512 0.000076510 0.000078077 4 1 -0.000016548 0.000012154 0.000022570 5 6 -0.000128794 -0.000050871 -0.000193997 6 1 -0.000019672 -0.000010950 -0.000029263 7 6 0.000030490 -0.000079617 -0.000141992 8 1 0.000016275 -0.000009977 -0.000019599 9 6 -0.000085959 0.000082792 0.000079955 10 6 -0.000015540 -0.000111734 -0.000139600 11 8 -0.000157392 0.000189820 0.000046571 12 8 -0.000115283 0.000109827 0.000103402 13 8 -0.000321333 -0.000115216 -0.000330543 14 8 0.000379429 -0.000141398 0.000064586 15 6 0.000551596 -0.000099862 0.000234965 16 1 0.000044322 -0.000001059 0.000019505 17 1 0.000054461 0.000014380 0.000017879 18 1 0.000064580 -0.000025931 0.000032512 19 6 -0.000115813 0.000123505 0.000022456 20 1 -0.000013491 0.000009216 0.000001940 21 1 -0.000010448 0.000012062 -0.000000685 22 1 -0.000006152 0.000012182 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551596 RMS 0.000128309 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= -0.0000002647 Current lowest Hessian eigenvalue = 0.0000003277 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014651574 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.03253 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393139 1.435528 0.205585 2 1 0 -0.907556 2.087839 0.944848 3 6 0 0.381320 2.189233 -0.874502 4 1 0 -0.001007 2.798453 -1.658669 5 6 0 1.585205 1.781389 -0.443200 6 1 0 2.602676 1.911685 -0.728211 7 6 0 1.026470 0.950595 0.710238 8 1 0 1.278791 1.337202 1.721071 9 6 0 -1.332961 0.369137 -0.294675 10 6 0 1.263400 -0.536798 0.685864 11 8 0 -1.259867 -0.355479 -1.255443 12 8 0 -2.407933 0.337320 0.565823 13 8 0 0.954352 -1.336648 1.537527 14 8 0 1.923848 -0.890740 -0.460567 15 6 0 2.077943 -2.315001 -0.716717 16 1 0 2.925153 -2.348149 -1.408958 17 1 0 2.281404 -2.860074 0.211234 18 1 0 1.153028 -2.665724 -1.188090 19 6 0 -3.418852 -0.677041 0.317364 20 1 0 -3.031937 -1.641318 0.662526 21 1 0 -4.260891 -0.333568 0.927121 22 1 0 -3.669948 -0.714516 -0.747913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112044 0.000000 3 C 1.527890 2.231931 0.000000 4 H 2.342386 2.846947 1.064068 0.000000 5 C 2.110542 2.869573 1.342274 2.242288 0.000000 6 H 3.173895 3.892543 2.243403 2.903666 1.064639 7 C 1.582759 2.255842 2.112307 3.175217 1.527357 8 H 2.258698 2.438461 2.875484 3.898176 2.230529 9 C 1.506890 2.161325 2.566653 3.088067 3.245337 10 C 2.620088 3.415968 3.262522 4.268425 2.598525 11 O 2.468508 3.306843 3.051913 3.419738 3.649710 12 O 2.322763 2.336473 3.644729 4.098638 4.364472 13 O 3.357791 3.942724 4.310230 5.312950 3.747453 14 O 3.350182 4.343268 3.469434 4.330203 2.693558 15 C 4.585124 5.573060 4.815761 5.599707 4.134974 16 H 5.285265 6.317282 5.229203 5.925561 4.447609 17 H 5.060179 5.932073 5.503148 6.381603 4.738792 18 H 4.599265 5.602838 4.925899 5.604505 4.529730 19 C 3.691935 3.787466 4.906871 5.259794 5.626982 20 H 4.079097 4.301082 5.355922 5.855429 5.852824 21 H 4.313910 4.136227 5.582158 5.885786 6.366134 22 H 4.033525 4.283625 4.986036 5.160577 5.825721 6 7 8 9 10 6 H 0.000000 7 C 2.340353 0.000000 8 H 2.842830 1.111267 0.000000 9 C 4.249311 2.629612 3.438260 0.000000 10 C 3.128632 1.506343 2.140973 2.919463 0.000000 11 O 4.509684 3.285890 4.262581 1.205606 3.188797 12 O 5.409191 3.491717 3.990776 1.377329 3.775867 13 O 4.289779 2.433329 2.699708 3.390939 1.208553 14 O 2.895864 2.359362 3.184238 3.495943 1.369588 15 C 4.259150 3.715632 4.463188 4.360846 2.406808 16 H 4.325921 4.356340 5.107778 5.172697 3.229659 17 H 4.873957 4.042903 4.571866 4.873128 2.580546 18 H 4.823447 4.086249 4.949995 4.023520 2.838347 19 C 6.637283 4.750204 5.300511 2.412472 4.698823 20 H 6.804913 4.815700 5.345510 2.800836 4.435135 21 H 7.408767 5.445393 5.840368 3.249516 5.533289 22 H 6.800231 5.191834 5.898767 2.615576 5.140546 11 12 13 14 15 11 O 0.000000 12 O 2.261645 0.000000 13 O 3.696774 3.879605 0.000000 14 O 3.324812 4.618001 2.265202 0.000000 15 C 3.907803 5.366824 2.702083 1.455293 0.000000 16 H 4.637746 6.289142 3.686321 2.006513 1.094560 17 H 4.578726 5.686733 2.416805 2.111264 1.095260 18 H 3.341232 4.977442 3.038899 2.067371 1.095749 19 C 2.690417 1.453484 4.587896 5.403267 5.828121 20 H 2.910708 2.076954 4.092548 5.136586 5.335450 21 H 3.710824 2.003517 5.345794 6.362949 6.841717 22 H 2.488973 2.103555 5.195616 5.603943 5.966638 16 17 18 19 20 16 H 0.000000 17 H 1.817003 0.000000 18 H 1.813853 1.808069 0.000000 19 C 6.783744 6.104901 5.208008 0.000000 20 H 6.346462 5.469974 4.689150 1.094838 0.000000 21 H 7.820168 7.049634 6.262874 1.094901 1.813987 22 H 6.826499 6.398591 5.221309 1.095111 1.804261 21 22 21 H 0.000000 22 H 1.816611 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675339 0.7662602 0.6061898 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3264596435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000369 0.000006 0.000199 Rot= 1.000000 0.000061 0.000010 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206117411699 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.64D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-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 -0.000013870 0.000007183 0.000098798 2 1 0.000009176 -0.000007986 0.000014448 3 6 -0.000116796 0.000059085 0.000063816 4 1 -0.000014943 0.000009922 0.000019154 5 6 -0.000115845 -0.000051315 -0.000176487 6 1 -0.000017615 -0.000010207 -0.000026366 7 6 0.000026167 -0.000075866 -0.000129370 8 1 0.000014504 -0.000009347 -0.000017760 9 6 -0.000082310 0.000071099 0.000075826 10 6 -0.000015246 -0.000108903 -0.000129847 11 8 -0.000155872 0.000160798 0.000050883 12 8 -0.000108125 0.000107729 0.000101622 13 8 -0.000320872 -0.000114079 -0.000334746 14 8 0.000380858 -0.000115088 0.000079566 15 6 0.000526116 -0.000078035 0.000212789 16 1 0.000042193 0.000000325 0.000017494 17 1 0.000051666 0.000013284 0.000016044 18 1 0.000060441 -0.000022234 0.000029101 19 6 -0.000118364 0.000128393 0.000030072 20 1 -0.000014088 0.000009527 0.000002256 21 1 -0.000010038 0.000012978 0.000000577 22 1 -0.000007137 0.000012739 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526116 RMS 0.000123119 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.014108368 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.20968 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393646 1.435607 0.208093 2 1 0 -0.905552 2.086347 0.950371 3 6 0 0.377810 2.190819 -0.873131 4 1 0 -0.006622 2.802528 -1.654320 5 6 0 1.582694 1.779828 -0.447673 6 1 0 2.599231 1.908585 -0.736726 7 6 0 1.027209 0.948493 0.706920 8 1 0 1.283627 1.334674 1.717001 9 6 0 -1.335200 0.370948 -0.292633 10 6 0 1.262913 -0.539013 0.682348 11 8 0 -1.263027 -0.352488 -1.254381 12 8 0 -2.410083 0.339544 0.567883 13 8 0 0.947537 -1.339428 1.531197 14 8 0 1.931899 -0.892665 -0.459253 15 6 0 2.092228 -2.317022 -0.711290 16 1 0 2.939296 -2.348047 -1.403814 17 1 0 2.298769 -2.858015 0.218348 18 1 0 1.168957 -2.674171 -1.180954 19 6 0 -3.422115 -0.673481 0.318279 20 1 0 -3.036536 -1.638325 0.663377 21 1 0 -4.264183 -0.329231 0.927538 22 1 0 -3.672463 -0.710304 -0.747203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111974 0.000000 3 C 1.527919 2.232283 0.000000 4 H 2.342401 2.846999 1.064064 0.000000 5 C 2.110554 2.870514 1.342264 2.242284 0.000000 6 H 3.173910 3.893764 2.243429 2.903719 1.064649 7 C 1.582699 2.256002 2.112263 3.175170 1.527340 8 H 2.258370 2.438286 2.874417 3.896812 2.230116 9 C 1.506900 2.161539 2.565796 3.087376 3.243931 10 C 2.620730 3.415639 3.264185 4.270554 2.599275 11 O 2.468186 3.307059 3.050592 3.419449 3.646324 12 O 2.323106 2.336928 3.643637 4.096474 4.364406 13 O 3.354131 3.937923 4.309063 5.311661 3.748214 14 O 3.357731 4.348871 3.477694 4.340564 2.695235 15 C 4.594242 5.580095 4.825562 5.612866 4.136822 16 H 5.293655 6.323677 5.238715 5.938822 4.449036 17 H 5.067977 5.937192 5.511092 6.392454 4.739825 18 H 4.611014 5.613258 4.938501 5.621413 4.532878 19 C 3.692156 3.788045 4.905416 5.257317 5.626146 20 H 4.079364 4.300773 5.355461 5.854338 5.852819 21 H 4.314314 4.137141 5.580426 5.882238 6.365949 22 H 4.033381 4.284718 4.983681 5.157639 5.822984 6 7 8 9 10 6 H 0.000000 7 C 2.340330 0.000000 8 H 2.842704 1.111373 0.000000 9 C 4.247504 2.629380 3.438844 0.000000 10 C 3.128938 1.506265 2.140476 2.920412 0.000000 11 O 4.505270 3.283967 4.261582 1.205624 3.188430 12 O 5.408985 3.493584 3.994277 1.377261 3.778341 13 O 4.291988 2.433180 2.701537 3.385650 1.208583 14 O 2.892978 2.359721 3.180782 3.506909 1.369622 15 C 4.255990 3.716070 4.459295 4.375810 2.406513 16 H 4.321986 4.356426 5.103250 5.186422 3.230315 17 H 4.870618 4.042904 4.566740 4.888051 2.581873 18 H 4.821273 4.087524 4.947941 4.041369 2.835422 19 C 6.636016 4.751665 5.304066 2.412314 4.701076 20 H 6.804611 4.817421 5.349080 2.801014 4.437805 21 H 7.408376 5.447942 5.845513 3.249309 5.536507 22 H 6.796531 5.191627 5.900598 2.615060 5.141098 11 12 13 14 15 11 O 0.000000 12 O 2.261701 0.000000 13 O 3.690541 3.875633 0.000000 14 O 3.336401 4.628839 2.265051 0.000000 15 C 3.925822 5.381861 2.700880 1.455342 0.000000 16 H 4.654472 6.302903 3.687642 2.006286 1.094567 17 H 4.597064 5.702618 2.419815 2.111005 1.095245 18 H 3.363056 4.995041 3.030895 2.068017 1.095704 19 C 2.690345 1.453523 4.583505 5.414616 5.845444 20 H 2.911444 2.076903 4.088433 5.147976 5.352995 21 H 3.710559 2.003571 5.342932 6.374329 6.858646 22 H 2.488100 2.103624 5.189537 5.614716 5.984521 16 17 18 19 20 16 H 0.000000 17 H 1.817073 0.000000 18 H 1.813870 1.807850 0.000000 19 C 6.799804 6.124598 5.227658 0.000000 20 H 6.362983 5.491009 4.707515 1.094846 0.000000 21 H 7.835874 7.068949 6.281997 1.094889 1.814009 22 H 6.843149 6.418767 5.242543 1.095117 1.804262 21 22 21 H 0.000000 22 H 1.816619 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2699097 0.7644551 0.6046314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2250877546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000360 0.000026 0.000192 Rot= 1.000000 0.000059 0.000008 -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) = -0.206167960348 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.72D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-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 -0.000012815 0.000002604 0.000086232 2 1 0.000008384 -0.000007026 0.000012668 3 6 -0.000105604 0.000044889 0.000051829 4 1 -0.000013520 0.000008108 0.000016241 5 6 -0.000104279 -0.000051364 -0.000160721 6 1 -0.000015744 -0.000009543 -0.000023795 7 6 0.000022239 -0.000072587 -0.000118156 8 1 0.000012951 -0.000008821 -0.000016089 9 6 -0.000078769 0.000061263 0.000072303 10 6 -0.000015442 -0.000106631 -0.000121490 11 8 -0.000152029 0.000133737 0.000056203 12 8 -0.000102873 0.000107643 0.000098192 13 8 -0.000318884 -0.000112624 -0.000338681 14 8 0.000378593 -0.000092613 0.000091596 15 6 0.000502644 -0.000059465 0.000193343 16 1 0.000040365 0.000001524 0.000015911 17 1 0.000048985 0.000012252 0.000014563 18 1 0.000056785 -0.000019112 0.000025928 19 6 -0.000119188 0.000131429 0.000036814 20 1 -0.000014281 0.000009770 0.000002574 21 1 -0.000009574 0.000013529 0.000001719 22 1 -0.000007943 0.000013036 0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502644 RMS 0.000118562 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 13 Maximum DWI gradient std dev = 0.013768414 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.38683 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394129 1.435582 0.210383 2 1 0 -0.903595 2.084964 0.955431 3 6 0 0.374514 2.192085 -0.871981 4 1 0 -0.011873 2.806033 -1.650440 5 6 0 1.580308 1.778227 -0.451942 6 1 0 2.595958 1.905547 -0.744761 7 6 0 1.027861 0.946416 0.703748 8 1 0 1.288141 1.332150 1.713113 9 6 0 -1.337434 0.372579 -0.290598 10 6 0 1.262396 -0.541197 0.678871 11 8 0 -1.266227 -0.349918 -1.253146 12 8 0 -2.412231 0.341878 0.569947 13 8 0 0.940447 -1.342352 1.524579 14 8 0 1.940261 -0.894276 -0.457708 15 6 0 2.106476 -2.318636 -0.706131 16 1 0 2.953435 -2.347516 -1.398892 17 1 0 2.315872 -2.855905 0.225007 18 1 0 1.184820 -2.681791 -1.174266 19 6 0 -3.425530 -0.669698 0.319412 20 1 0 -3.041346 -1.635158 0.664373 21 1 0 -4.267464 -0.324559 0.928334 22 1 0 -3.675335 -0.705842 -0.746225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111912 0.000000 3 C 1.527946 2.232593 0.000000 4 H 2.342417 2.847046 1.064061 0.000000 5 C 2.110564 2.871335 1.342256 2.242281 0.000000 6 H 3.173923 3.894832 2.243458 2.903775 1.064659 7 C 1.582640 2.256138 2.112221 3.175126 1.527327 8 H 2.258081 2.438138 2.873485 3.895620 2.229756 9 C 1.506912 2.161728 2.565030 3.086743 3.242699 10 C 2.621300 3.415366 3.265625 4.272399 2.599910 11 O 2.467890 3.307259 3.049442 3.419250 3.643307 12 O 2.323405 2.337291 3.642578 4.094374 4.364370 13 O 3.350392 3.933308 4.307671 5.310062 3.748876 14 O 3.365109 4.354348 3.485514 4.350370 2.696641 15 C 4.602953 5.586860 4.834646 5.625064 4.138326 16 H 5.301677 6.329802 5.247518 5.951083 4.450162 17 H 5.075547 5.942278 5.518555 6.402596 4.740726 18 H 4.622023 5.623081 4.950014 5.636934 4.535407 19 C 3.692355 3.788514 4.904035 5.254910 5.625455 20 H 4.079621 4.300465 5.355023 5.853225 5.852952 21 H 4.314658 4.137892 5.578762 5.878837 6.365792 22 H 4.033251 4.285648 4.981474 5.154787 5.820566 6 7 8 9 10 6 H 0.000000 7 C 2.340308 0.000000 8 H 2.842590 1.111465 0.000000 9 C 4.245920 2.629189 3.439372 0.000000 10 C 3.129165 1.506192 2.140034 2.921297 0.000000 11 O 4.501339 3.282188 4.260615 1.205641 3.187979 12 O 5.408833 3.495369 3.997526 1.377196 3.780816 13 O 4.294121 2.433077 2.703590 3.380029 1.208604 14 O 2.889871 2.360000 3.177216 3.517973 1.369663 15 C 4.252624 3.716414 4.455407 4.390424 2.406240 16 H 4.317896 4.356480 5.098796 5.199884 3.231022 17 H 4.867271 4.042995 4.561852 4.902612 2.583346 18 H 4.818657 4.088454 4.945640 4.058548 2.832363 19 C 6.634959 4.753129 5.307399 2.412177 4.703443 20 H 6.804517 4.819183 5.352497 2.801123 4.440626 21 H 7.408048 5.450347 5.850239 3.249133 5.539721 22 H 6.793267 5.191574 5.902360 2.614645 5.141906 11 12 13 14 15 11 O 0.000000 12 O 2.261764 0.000000 13 O 3.683760 3.871486 0.000000 14 O 3.348225 4.639864 2.264920 0.000000 15 C 3.943374 5.396797 2.699782 1.455383 0.000000 16 H 4.670887 6.316608 3.689059 2.006055 1.094574 17 H 4.614795 5.718370 2.423122 2.110727 1.095227 18 H 3.384004 5.012348 3.022843 2.068660 1.095665 19 C 2.690314 1.453558 4.578935 5.426423 5.862919 20 H 2.912004 2.076866 4.084160 5.159882 5.370800 21 H 3.710379 2.003614 5.339826 6.386042 6.875676 22 H 2.487460 2.103678 5.183352 5.626159 6.002670 16 17 18 19 20 16 H 0.000000 17 H 1.817139 0.000000 18 H 1.813889 1.807639 0.000000 19 C 6.816072 6.144274 5.247373 0.000000 20 H 6.379806 5.512082 4.726152 1.094855 0.000000 21 H 7.851733 7.088207 6.301179 1.094878 1.814031 22 H 6.860150 6.438992 5.263905 1.095122 1.804260 21 22 21 H 0.000000 22 H 1.816628 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2724691 0.7626311 0.6030903 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1274697017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000353 0.000043 0.000185 Rot= 1.000000 0.000057 0.000007 -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) = -0.206216377510 A.U. after 10 cycles NFock= 9 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=1.52D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.80D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-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 -0.000012001 -0.000000887 0.000075516 2 1 0.000007679 -0.000006177 0.000011155 3 6 -0.000095860 0.000033419 0.000041900 4 1 -0.000012273 0.000006634 0.000013795 5 6 -0.000094126 -0.000051019 -0.000146682 6 1 -0.000014082 -0.000008941 -0.000021534 7 6 0.000018764 -0.000069685 -0.000108284 8 1 0.000011605 -0.000008379 -0.000014599 9 6 -0.000075361 0.000052952 0.000069292 10 6 -0.000015853 -0.000104747 -0.000114323 11 8 -0.000146614 0.000108898 0.000062018 12 8 -0.000099035 0.000108828 0.000093660 13 8 -0.000315429 -0.000110814 -0.000342107 14 8 0.000373686 -0.000073612 0.000101186 15 6 0.000480883 -0.000043803 0.000176391 16 1 0.000038783 0.000002542 0.000014688 17 1 0.000046406 0.000011276 0.000013375 18 1 0.000053537 -0.000016468 0.000023004 19 6 -0.000118825 0.000133081 0.000042550 20 1 -0.000014201 0.000009941 0.000002874 21 1 -0.000009095 0.000013818 0.000002712 22 1 -0.000008589 0.000013141 0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480883 RMS 0.000114516 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 13 Maximum DWI gradient std dev = 0.013662759 at pt 95 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.56399 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394592 1.435473 0.212474 2 1 0 -0.901687 2.083686 0.960073 3 6 0 0.371417 2.193076 -0.871025 4 1 0 -0.016786 2.809041 -1.646978 5 6 0 1.578041 1.776597 -0.456014 6 1 0 2.592851 1.902576 -0.752341 7 6 0 1.028433 0.944364 0.700714 8 1 0 1.292354 1.329623 1.709401 9 6 0 -1.339656 0.374047 -0.288569 10 6 0 1.261847 -0.543351 0.675423 11 8 0 -1.269424 -0.347766 -1.251721 12 8 0 -2.414393 0.344343 0.571986 13 8 0 0.933127 -1.345404 1.517689 14 8 0 1.948865 -0.895604 -0.455963 15 6 0 2.120659 -2.319884 -0.701221 16 1 0 2.967580 -2.346602 -1.394127 17 1 0 2.332647 -2.853762 0.231256 18 1 0 1.200614 -2.688653 -1.168052 19 6 0 -3.429062 -0.665728 0.320745 20 1 0 -3.046286 -1.631827 0.665509 21 1 0 -4.270717 -0.319624 0.929485 22 1 0 -3.678528 -0.701191 -0.744997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111859 0.000000 3 C 1.527972 2.232863 0.000000 4 H 2.342432 2.847087 1.064058 0.000000 5 C 2.110573 2.872047 1.342248 2.242277 0.000000 6 H 3.173935 3.895761 2.243489 2.903835 1.064669 7 C 1.582582 2.256254 2.112182 3.175085 1.527318 8 H 2.257827 2.438016 2.872677 3.894587 2.229445 9 C 1.506923 2.161895 2.564350 3.086172 3.241626 10 C 2.621804 3.415147 3.266863 4.273989 2.600440 11 O 2.467619 3.307450 3.048469 3.419175 3.640621 12 O 2.323664 2.337564 3.641542 4.092317 4.364363 13 O 3.346595 3.928884 4.306078 5.308188 3.749441 14 O 3.372316 4.359698 3.492930 4.359666 2.697808 15 C 4.611294 5.593380 4.843086 5.636399 4.139532 16 H 5.309375 6.335687 5.255699 5.962468 4.451028 17 H 5.082885 5.947309 5.525578 6.412093 4.741518 18 H 4.632381 5.632389 4.960551 5.651201 4.537390 19 C 3.692531 3.788884 4.902725 5.252579 5.624890 20 H 4.079835 4.300129 5.354578 5.852074 5.853167 21 H 4.314953 4.138502 5.577177 5.875597 6.365667 22 H 4.033153 4.286449 4.979429 5.152053 5.818459 6 7 8 9 10 6 H 0.000000 7 C 2.340287 0.000000 8 H 2.842488 1.111544 0.000000 9 C 4.244537 2.629028 3.439839 0.000000 10 C 3.129319 1.506126 2.139644 2.922109 0.000000 11 O 4.497842 3.280510 4.259647 1.205657 3.187393 12 O 5.408736 3.497091 4.000558 1.377133 3.783311 13 O 4.296172 2.433016 2.705840 3.374111 1.208619 14 O 2.886584 2.360207 3.173554 3.529080 1.369711 15 C 4.249088 3.716678 4.451527 4.404694 2.405987 16 H 4.313679 4.356502 5.094399 5.213106 3.231760 17 H 4.863941 4.043157 4.557174 4.916786 2.584936 18 H 4.815654 4.089101 4.943146 4.075120 2.829217 19 C 6.634089 4.754580 5.310515 2.412056 4.705890 20 H 6.804569 4.820926 5.355716 2.801139 4.443523 21 H 7.407785 5.452613 5.854575 3.248993 5.542912 22 H 6.790423 5.191667 5.904062 2.614342 5.142938 11 12 13 14 15 11 O 0.000000 12 O 2.261831 0.000000 13 O 3.676431 3.867232 0.000000 14 O 3.360170 4.651039 2.264806 0.000000 15 C 3.960425 5.411641 2.698779 1.455417 0.000000 16 H 4.686985 6.330278 3.690538 2.005824 1.094581 17 H 4.631863 5.733966 2.426667 2.110436 1.095207 18 H 3.404092 5.029421 3.014809 2.069294 1.095630 19 C 2.690314 1.453588 4.574202 5.438586 5.880481 20 H 2.912357 2.076844 4.079703 5.172162 5.388757 21 H 3.710285 2.003646 5.336497 6.398001 6.892745 22 H 2.487059 2.103716 5.177076 5.638163 6.021018 16 17 18 19 20 16 H 0.000000 17 H 1.817201 0.000000 18 H 1.813911 1.807435 0.000000 19 C 6.832507 6.163829 5.267129 0.000000 20 H 6.396842 5.533048 4.744996 1.094864 0.000000 21 H 7.867703 7.107306 6.320398 1.094868 1.814054 22 H 6.877463 6.459169 5.285358 1.095124 1.804256 21 22 21 H 0.000000 22 H 1.816638 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2751934 0.7607995 0.6015673 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0337264304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000346 0.000058 0.000180 Rot= 1.000000 0.000056 0.000006 -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) = -0.206262904620 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.72D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.45D-07 Max=7.87D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-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 -0.000011359 -0.000003575 0.000066479 2 1 0.000007061 -0.000005447 0.000009874 3 6 -0.000087457 0.000024209 0.000033793 4 1 -0.000011190 0.000005437 0.000011769 5 6 -0.000085347 -0.000050324 -0.000134303 6 1 -0.000012633 -0.000008387 -0.000019563 7 6 0.000015771 -0.000067082 -0.000099656 8 1 0.000010447 -0.000008003 -0.000013290 9 6 -0.000072107 0.000045868 0.000066706 10 6 -0.000016274 -0.000103111 -0.000108151 11 8 -0.000140232 0.000086444 0.000067938 12 8 -0.000096209 0.000110689 0.000088474 13 8 -0.000310599 -0.000108654 -0.000344829 14 8 0.000366926 -0.000057689 0.000108757 15 6 0.000460603 -0.000030707 0.000161678 16 1 0.000037400 0.000003386 0.000013764 17 1 0.000043922 0.000010351 0.000012426 18 1 0.000050640 -0.000014218 0.000020330 19 6 -0.000117688 0.000133730 0.000047204 20 1 -0.000013949 0.000010046 0.000003142 21 1 -0.000008630 0.000013922 0.000003543 22 1 -0.000009095 0.000013115 0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460603 RMS 0.000110874 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.013781968 at pt 95 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.74115 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395037 1.435294 0.214391 2 1 0 -0.899828 2.082503 0.964345 3 6 0 0.368497 2.193830 -0.870233 4 1 0 -0.021397 2.811621 -1.643881 5 6 0 1.575880 1.774951 -0.459899 6 1 0 2.589894 1.899674 -0.759500 7 6 0 1.028931 0.942335 0.697806 8 1 0 1.296297 1.327089 1.705854 9 6 0 -1.341860 0.375367 -0.286543 10 6 0 1.261270 -0.545478 0.671995 11 8 0 -1.272588 -0.346021 -1.250103 12 8 0 -2.416582 0.346946 0.573978 13 8 0 0.925623 -1.348567 1.510547 14 8 0 1.957655 -0.896677 -0.454042 15 6 0 2.134757 -2.320808 -0.696536 16 1 0 2.981740 -2.345353 -1.389457 17 1 0 2.349046 -2.851606 0.237147 18 1 0 1.216339 -2.694826 -1.162320 19 6 0 -3.432686 -0.661601 0.322254 20 1 0 -3.051299 -1.628346 0.666774 21 1 0 -4.273937 -0.314482 0.930960 22 1 0 -3.682003 -0.696397 -0.743545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111812 0.000000 3 C 1.527996 2.233096 0.000000 4 H 2.342447 2.847121 1.064055 0.000000 5 C 2.110581 2.872663 1.342240 2.242273 0.000000 6 H 3.173945 3.896566 2.243523 2.903897 1.064679 7 C 1.582525 2.256355 2.112146 3.175046 1.527313 8 H 2.257605 2.437919 2.871982 3.893696 2.229177 9 C 1.506935 2.162043 2.563752 3.085664 3.240694 10 C 2.622253 3.414981 3.267923 4.275351 2.600876 11 O 2.467371 3.307637 3.047672 3.419246 3.638230 12 O 2.323886 2.337753 3.640521 4.090285 4.364385 13 O 3.342760 3.924647 4.304310 5.306074 3.749915 14 O 3.379356 4.364922 3.499982 4.368505 2.698775 15 C 4.619302 5.599677 4.850960 5.646972 4.140482 16 H 5.316789 6.341361 5.263346 5.973102 4.451677 17 H 5.089992 5.952262 5.532205 6.421013 4.742224 18 H 4.642172 5.641254 4.970223 5.664350 4.538896 19 C 3.692683 3.789163 4.901480 5.250319 5.624436 20 H 4.079983 4.299742 5.354103 5.850875 5.853427 21 H 4.315211 4.138993 5.575672 5.872514 6.365578 22 H 4.033099 4.287152 4.977550 5.149449 5.816644 6 7 8 9 10 6 H 0.000000 7 C 2.340266 0.000000 8 H 2.842396 1.111611 0.000000 9 C 4.243335 2.628887 3.440246 0.000000 10 C 3.129407 1.506066 2.139298 2.922847 0.000000 11 O 4.494731 3.278902 4.258655 1.205673 3.186641 12 O 5.408691 3.498769 4.003410 1.377074 3.785845 13 O 4.298137 2.432993 2.708262 3.367930 1.208627 14 O 2.883160 2.360349 3.169808 3.540190 1.369764 15 C 4.245419 3.716873 4.447656 4.418634 2.405755 16 H 4.309367 4.356492 5.090039 5.226112 3.232515 17 H 4.860656 4.043377 4.552677 4.930556 2.586614 18 H 4.812313 4.089515 4.940508 4.091143 2.826027 19 C 6.633385 4.756015 5.313428 2.411947 4.708399 20 H 6.804722 4.822617 5.358719 2.801046 4.446445 21 H 7.407585 5.454755 5.858560 3.248889 5.546074 22 H 6.787970 5.191900 5.905719 2.614153 5.144169 11 12 13 14 15 11 O 0.000000 12 O 2.261901 0.000000 13 O 3.668571 3.862934 0.000000 14 O 3.372151 4.662335 2.264708 0.000000 15 C 3.976962 5.426399 2.697864 1.455444 0.000000 16 H 4.702771 6.343928 3.692048 2.005595 1.094587 17 H 4.648236 5.749382 2.430392 2.110136 1.095185 18 H 3.423354 5.046308 3.006850 2.069915 1.095599 19 C 2.690338 1.453616 4.569334 5.451024 5.898078 20 H 2.912488 2.076837 4.075062 5.184706 5.406782 21 H 3.710273 2.003669 5.332979 6.410141 6.909808 22 H 2.486894 2.103740 5.170732 5.650633 6.039505 16 17 18 19 20 16 H 0.000000 17 H 1.817260 0.000000 18 H 1.813936 1.807239 0.000000 19 C 6.849075 6.183186 5.286908 0.000000 20 H 6.414027 5.553797 4.764000 1.094873 0.000000 21 H 7.883756 7.126168 6.339636 1.094859 1.814077 22 H 6.895051 6.479215 5.306868 1.095125 1.804250 21 22 21 H 0.000000 22 H 1.816648 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2780652 0.7589682 0.6000622 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9438067692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000340 0.000071 0.000176 Rot= 1.000000 0.000054 0.000004 -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) = -0.206307736296 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.51D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.13D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=7.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-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 -0.000010828 -0.000005671 0.000058931 2 1 0.000006525 -0.000004836 0.000008796 3 6 -0.000080275 0.000016850 0.000027256 4 1 -0.000010260 0.000004463 0.000010110 5 6 -0.000077849 -0.000049340 -0.000123471 6 1 -0.000011391 -0.000007877 -0.000017855 7 6 0.000013249 -0.000064726 -0.000092146 8 1 0.000009459 -0.000007678 -0.000012154 9 6 -0.000069029 0.000039783 0.000064458 10 6 -0.000016587 -0.000101619 -0.000102805 11 8 -0.000133355 0.000066428 0.000073682 12 8 -0.000094076 0.000112766 0.000082984 13 8 -0.000304486 -0.000106169 -0.000346708 14 8 0.000358898 -0.000044449 0.000114661 15 6 0.000441613 -0.000019851 0.000148945 16 1 0.000036169 0.000004069 0.000013087 17 1 0.000041533 0.000009479 0.000011664 18 1 0.000048051 -0.000012293 0.000017901 19 6 -0.000116090 0.000133667 0.000050772 20 1 -0.000013604 0.000010097 0.000003366 21 1 -0.000008196 0.000013905 0.000004205 22 1 -0.000009473 0.000013002 0.000004320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441613 RMS 0.000107544 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014092884 at pt 95 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.91832 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395469 1.435053 0.216158 2 1 0 -0.898014 2.081404 0.968297 3 6 0 0.365731 2.194385 -0.869581 4 1 0 -0.025744 2.813839 -1.641094 5 6 0 1.573815 1.773298 -0.463614 6 1 0 2.587073 1.896844 -0.766280 7 6 0 1.029365 0.940328 0.695012 8 1 0 1.300002 1.324544 1.702455 9 6 0 -1.344041 0.376552 -0.284516 10 6 0 1.260669 -0.547580 0.668580 11 8 0 -1.275697 -0.344662 -1.248290 12 8 0 -2.418807 0.349690 0.575910 13 8 0 0.917979 -1.351826 1.503170 14 8 0 1.966584 -0.897527 -0.451969 15 6 0 2.148754 -2.321449 -0.692052 16 1 0 2.995925 -2.343815 -1.384826 17 1 0 2.365030 -2.849455 0.242728 18 1 0 1.231994 -2.700376 -1.157071 19 6 0 -3.436384 -0.657337 0.323914 20 1 0 -3.056350 -1.624726 0.668153 21 1 0 -4.277122 -0.309172 0.932714 22 1 0 -3.685723 -0.691492 -0.741900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111771 0.000000 3 C 1.528018 2.233297 0.000000 4 H 2.342461 2.847145 1.064052 0.000000 5 C 2.110587 2.873193 1.342233 2.242270 0.000000 6 H 3.173955 3.897262 2.243560 2.903961 1.064689 7 C 1.582468 2.256442 2.112113 3.175009 1.527310 8 H 2.257413 2.437847 2.871385 3.892932 2.228948 9 C 1.506946 2.162175 2.563228 3.085218 3.239885 10 C 2.622654 3.414865 3.268827 4.276516 2.601230 11 O 2.467143 3.307824 3.047043 3.419474 3.636095 12 O 2.324077 2.337865 3.639505 4.088262 4.364435 13 O 3.338899 3.920586 4.302388 5.303751 3.750301 14 O 3.386239 4.370024 3.506715 4.376943 2.699576 15 C 4.627011 5.605772 4.858338 5.656881 4.141219 16 H 5.323960 6.346851 5.270547 5.983105 4.452151 17 H 5.096869 5.957120 5.538479 6.429423 4.742866 18 H 4.651469 5.649738 4.979131 5.676508 4.539987 19 C 3.692814 3.789360 4.900289 5.248121 5.624080 20 H 4.080054 4.299290 5.353585 5.849619 5.853707 21 H 4.315438 4.139382 5.574240 5.869573 6.365522 22 H 4.033093 4.287778 4.975828 5.146973 5.815098 6 7 8 9 10 6 H 0.000000 7 C 2.340245 0.000000 8 H 2.842311 1.111669 0.000000 9 C 4.242292 2.628759 3.440596 0.000000 10 C 3.129437 1.506012 2.138994 2.923513 0.000000 11 O 4.491956 3.277336 4.257625 1.205687 3.185706 12 O 5.408696 3.500418 4.006118 1.377017 3.788433 13 O 4.300016 2.433002 2.710833 3.361525 1.208631 14 O 2.879637 2.360436 3.165987 3.551275 1.369821 15 C 4.241655 3.717011 4.443795 4.432259 2.405541 16 H 4.304991 4.356453 5.085698 5.238930 3.233273 17 H 4.857443 4.043639 4.548336 4.943917 2.588357 18 H 4.808678 4.089743 4.937762 4.106677 2.822828 19 C 6.632827 4.757432 5.316162 2.411849 4.710960 20 H 6.804944 4.824240 5.361508 2.800838 4.449370 21 H 7.407446 5.456790 5.862238 3.248820 5.549211 22 H 6.785871 5.192264 5.907344 2.614076 5.145577 11 12 13 14 15 11 O 0.000000 12 O 2.261975 0.000000 13 O 3.660208 3.858641 0.000000 14 O 3.384106 4.673728 2.264624 0.000000 15 C 3.992988 5.441077 2.697030 1.455466 0.000000 16 H 4.718263 6.357576 3.693565 2.005372 1.094594 17 H 4.663905 5.764601 2.434247 2.109830 1.095161 18 H 3.441834 5.063049 2.999012 2.070520 1.095572 19 C 2.690383 1.453640 4.564366 5.463675 5.915676 20 H 2.912394 2.076845 4.070260 5.197437 5.424821 21 H 3.710336 2.003682 5.329318 6.422412 6.926833 22 H 2.486955 2.103749 5.164344 5.663486 6.058083 16 17 18 19 20 16 H 0.000000 17 H 1.817315 0.000000 18 H 1.813963 1.807051 0.000000 19 C 6.865755 6.202288 5.306701 0.000000 20 H 6.431317 5.574254 4.783133 1.094882 0.000000 21 H 7.899872 7.144740 6.358885 1.094850 1.814101 22 H 6.912883 6.499070 5.328407 1.095123 1.804241 21 22 21 H 0.000000 22 H 1.816660 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810690 0.7571421 0.5985743 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8575281849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000334 0.000083 0.000172 Rot= 1.000000 0.000053 0.000003 -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) = -0.206351027269 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.71D-05 Max=8.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-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 -0.000010381 -0.000007351 0.000052686 2 1 0.000006065 -0.000004336 0.000007891 3 6 -0.000074178 0.000010996 0.000022053 4 1 -0.000009468 0.000003668 0.000008763 5 6 -0.000071502 -0.000048137 -0.000114037 6 1 -0.000010342 -0.000007406 -0.000016383 7 6 0.000011168 -0.000062554 -0.000085633 8 1 0.000008620 -0.000007394 -0.000011178 9 6 -0.000066123 0.000034516 0.000062478 10 6 -0.000016705 -0.000100202 -0.000098139 11 8 -0.000126351 0.000048825 0.000079046 12 8 -0.000092395 0.000114735 0.000077432 13 8 -0.000297198 -0.000103409 -0.000347649 14 8 0.000350004 -0.000033524 0.000119175 15 6 0.000423770 -0.000010927 0.000137950 16 1 0.000035051 0.000004608 0.000012613 17 1 0.000039238 0.000008661 0.000011042 18 1 0.000045735 -0.000010637 0.000015715 19 6 -0.000114242 0.000133108 0.000053299 20 1 -0.000013222 0.000010109 0.000003540 21 1 -0.000007802 0.000013814 0.000004704 22 1 -0.000009742 0.000012837 0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423770 RMS 0.000104449 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.014550209 at pt 143 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 10.09549 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395888 1.434760 0.217798 2 1 0 -0.896243 2.080373 0.971977 3 6 0 0.363097 2.194773 -0.869043 4 1 0 -0.029869 2.815749 -1.638567 5 6 0 1.571831 1.771644 -0.467176 6 1 0 2.584367 1.894087 -0.772726 7 6 0 1.029745 0.938341 0.692318 8 1 0 1.303500 1.321988 1.699189 9 6 0 -1.346197 0.377617 -0.282485 10 6 0 1.260054 -0.549659 0.665172 11 8 0 -1.278738 -0.343664 -1.246288 12 8 0 -2.421072 0.352571 0.577774 13 8 0 0.910240 -1.355166 1.495578 14 8 0 1.975615 -0.898183 -0.449761 15 6 0 2.162640 -2.321845 -0.687743 16 1 0 3.010143 -2.342033 -1.380188 17 1 0 2.380576 -2.847325 0.248045 18 1 0 1.247583 -2.705364 -1.152295 19 6 0 -3.440144 -0.652955 0.325697 20 1 0 -3.061421 -1.620978 0.669629 21 1 0 -4.280280 -0.303719 0.934703 22 1 0 -3.689655 -0.686498 -0.740093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111736 0.000000 3 C 1.528038 2.233467 0.000000 4 H 2.342476 2.847160 1.064050 0.000000 5 C 2.110592 2.873649 1.342227 2.242265 0.000000 6 H 3.173963 3.897863 2.243598 2.904027 1.064699 7 C 1.582413 2.256519 2.112081 3.174975 1.527310 8 H 2.257245 2.437797 2.870876 3.892276 2.228751 9 C 1.506958 2.162293 2.562770 3.084829 3.239183 10 C 2.623014 3.414793 3.269595 4.277509 2.601512 11 O 2.466934 3.308014 3.046572 3.419861 3.634183 12 O 2.324239 2.337905 3.638487 4.086230 4.364512 13 O 3.335023 3.916691 4.300333 5.301246 3.750606 14 O 3.392976 4.375009 3.513174 4.385034 2.700245 15 C 4.634453 5.611681 4.865292 5.666219 4.141783 16 H 5.330926 6.352182 5.277380 5.992592 4.452491 17 H 5.103520 5.961864 5.544444 6.437388 4.743468 18 H 4.660341 5.657897 4.987373 5.687797 4.540719 19 C 3.692924 3.789484 4.899143 5.245972 5.623808 20 H 4.080043 4.298768 5.353017 5.848301 5.853993 21 H 4.315641 4.139684 5.572872 5.866753 6.365500 22 H 4.033136 4.288345 4.974248 5.144611 5.813792 6 7 8 9 10 6 H 0.000000 7 C 2.340225 0.000000 8 H 2.842232 1.111718 0.000000 9 C 4.241386 2.628641 3.440896 0.000000 10 C 3.129417 1.505962 2.138724 2.924113 0.000000 11 O 4.489474 3.275794 4.256546 1.205700 3.184585 12 O 5.408748 3.502055 4.008713 1.376964 3.791088 13 O 4.301808 2.433040 2.713533 3.354930 1.208630 14 O 2.876049 2.360473 3.162101 3.562315 1.369881 15 C 4.237825 3.717100 4.439943 4.445590 2.405346 16 H 4.300582 4.356387 5.081363 5.251586 3.234025 17 H 4.854327 4.043932 4.544126 4.956869 2.590142 18 H 4.804790 4.089821 4.934942 4.121775 2.819647 19 C 6.632397 4.758838 5.318744 2.411758 4.713573 20 H 6.805218 4.825792 5.364101 2.800517 4.452290 21 H 7.407364 5.458738 5.865659 3.248785 5.552335 22 H 6.784087 5.192748 5.908951 2.614104 5.147146 11 12 13 14 15 11 O 0.000000 12 O 2.262051 0.000000 13 O 3.651382 3.854396 0.000000 14 O 3.395993 4.685198 2.264553 0.000000 15 C 4.008524 5.455681 2.696269 1.455482 0.000000 16 H 4.733489 6.371233 3.695068 2.005155 1.094600 17 H 4.678881 5.779609 2.438189 2.109521 1.095137 18 H 3.459589 5.079679 2.991332 2.071108 1.095548 19 C 2.690441 1.453661 4.559338 5.476488 5.933250 20 H 2.912083 2.076867 4.065334 5.210298 5.442839 21 H 3.710467 2.003688 5.325562 6.434776 6.943802 22 H 2.487225 2.103744 5.157943 5.676653 6.076715 16 17 18 19 20 16 H 0.000000 17 H 1.817366 0.000000 18 H 1.813991 1.806871 0.000000 19 C 6.882532 6.221099 5.326502 0.000000 20 H 6.448687 5.594372 4.802376 1.094892 0.000000 21 H 7.916041 7.162990 6.378144 1.094842 1.814125 22 H 6.930932 6.518688 5.349958 1.095121 1.804230 21 22 21 H 0.000000 22 H 1.816672 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2841914 0.7553239 0.5971020 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7746104632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000328 0.000093 0.000169 Rot= 1.000000 0.000051 0.000003 -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) = -0.206392898524 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.70D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.47D-07 Max=5.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-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 -0.000009981 -0.000008722 0.000047554 2 1 0.000005670 -0.000003936 0.000007134 3 6 -0.000069034 0.000006355 0.000017971 4 1 -0.000008797 0.000003019 0.000007680 5 6 -0.000066172 -0.000046775 -0.000105850 6 1 -0.000009463 -0.000006968 -0.000015116 7 6 0.000009483 -0.000060556 -0.000079981 8 1 0.000007908 -0.000007141 -0.000010345 9 6 -0.000063407 0.000029916 0.000060706 10 6 -0.000016593 -0.000098794 -0.000094025 11 8 -0.000119474 0.000033540 0.000083872 12 8 -0.000090984 0.000116382 0.000071995 13 8 -0.000288845 -0.000100424 -0.000347598 14 8 0.000340527 -0.000024582 0.000122518 15 6 0.000406945 -0.000003664 0.000128460 16 1 0.000034013 0.000005022 0.000012309 17 1 0.000037039 0.000007902 0.000010522 18 1 0.000043666 -0.000009202 0.000013761 19 6 -0.000112293 0.000132217 0.000054865 20 1 -0.000012842 0.000010090 0.000003660 21 1 -0.000007452 0.000013678 0.000005054 22 1 -0.000009916 0.000012641 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406945 RMS 0.000101524 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.015104204 at pt 143 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27267 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396297 1.434418 0.219335 2 1 0 -0.894509 2.079394 0.975430 3 6 0 0.360570 2.195021 -0.868596 4 1 0 -0.033810 2.817404 -1.636255 5 6 0 1.569914 1.769996 -0.470603 6 1 0 2.581759 1.891402 -0.778882 7 6 0 1.030080 0.936370 0.689710 8 1 0 1.306823 1.319418 1.696039 9 6 0 -1.348328 0.378572 -0.280446 10 6 0 1.259432 -0.551717 0.661765 11 8 0 -1.281706 -0.342998 -1.244107 12 8 0 -2.423383 0.355582 0.579566 13 8 0 0.902444 -1.358572 1.487791 14 8 0 1.984720 -0.898672 -0.447434 15 6 0 2.176411 -2.322031 -0.683585 16 1 0 3.024404 -2.340047 -1.375498 17 1 0 2.395671 -2.845229 0.253143 18 1 0 1.263110 -2.709850 -1.147976 19 6 0 -3.443961 -0.648464 0.327578 20 1 0 -3.066509 -1.617111 0.671185 21 1 0 -4.283418 -0.298142 0.936880 22 1 0 -3.693770 -0.681428 -0.738156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111705 0.000000 3 C 1.528057 2.233612 0.000000 4 H 2.342490 2.847167 1.064047 0.000000 5 C 2.110595 2.874043 1.342221 2.242261 0.000000 6 H 3.173970 3.898383 2.243638 2.904094 1.064709 7 C 1.582358 2.256587 2.112052 3.174943 1.527312 8 H 2.257099 2.437766 2.870440 3.891714 2.228582 9 C 1.506969 2.162400 2.562370 3.084489 3.238574 10 C 2.623341 3.414761 3.270249 4.278358 2.601732 11 O 2.466742 3.308209 3.046246 3.420404 3.632463 12 O 2.324378 2.337881 3.637458 4.084175 4.364613 13 O 3.331142 3.912949 4.298164 5.298585 3.750835 14 O 3.399578 4.379884 3.519400 4.392832 2.700813 15 C 4.641660 5.617422 4.871886 5.675072 4.142208 16 H 5.337722 6.357374 5.283920 6.001664 4.452733 17 H 5.109952 5.966481 5.550140 6.444968 4.744048 18 H 4.668846 5.665777 4.995036 5.698328 4.541143 19 C 3.693016 3.789541 4.898030 5.243854 5.623610 20 H 4.079955 4.298174 5.352396 5.846919 5.854280 21 H 4.315825 4.139911 5.571555 5.864028 6.365509 22 H 4.033227 4.288866 4.972790 5.142345 5.812695 6 7 8 9 10 6 H 0.000000 7 C 2.340205 0.000000 8 H 2.842158 1.111760 0.000000 9 C 4.240599 2.628530 3.441150 0.000000 10 C 3.129352 1.505917 2.138485 2.924656 0.000000 11 O 4.487241 3.274261 4.255416 1.205713 3.183284 12 O 5.408842 3.503691 4.011225 1.376914 3.793821 13 O 4.303515 2.433102 2.716343 3.348180 1.208625 14 O 2.872425 2.360469 3.158155 3.573297 1.369943 15 C 4.233959 3.717149 4.436096 4.458651 2.405167 16 H 4.296167 4.356297 5.077018 5.264107 3.234763 17 H 4.851328 4.044246 4.540025 4.969421 2.591951 18 H 4.800686 4.089781 4.932072 4.136492 2.816507 19 C 6.632079 4.760240 5.321202 2.411674 4.716243 20 H 6.805534 4.827282 5.366522 2.800089 4.455213 21 H 7.407334 5.460620 5.868868 3.248781 5.555464 22 H 6.782578 5.193345 5.910551 2.614229 5.148865 11 12 13 14 15 11 O 0.000000 12 O 2.262129 0.000000 13 O 3.642138 3.850237 0.000000 14 O 3.407785 4.696729 2.264493 0.000000 15 C 4.023597 5.470217 2.695574 1.455495 0.000000 16 H 4.748479 6.384911 3.696543 2.004946 1.094605 17 H 4.693189 5.794396 2.442178 2.109212 1.095112 18 H 3.476682 5.096225 2.983840 2.071677 1.095528 19 C 2.690511 1.453680 4.554293 5.489429 5.950786 20 H 2.911568 2.076903 4.060330 5.223254 5.460817 21 H 3.710659 2.003686 5.321765 6.447210 6.960706 22 H 2.487684 2.103726 5.151558 5.690076 6.095373 16 17 18 19 20 16 H 0.000000 17 H 1.817412 0.000000 18 H 1.814022 1.806698 0.000000 19 C 6.899396 6.239601 5.346315 0.000000 20 H 6.466125 5.614129 4.821724 1.094903 0.000000 21 H 7.932259 7.180904 6.397416 1.094835 1.814150 22 H 6.949179 6.538042 5.371508 1.095116 1.804217 21 22 21 H 0.000000 22 H 1.816684 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874204 0.7535140 0.5956434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6947071904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000322 0.000101 0.000167 Rot= 1.000000 0.000050 0.000002 -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) = -0.206433442901 A.U. after 10 cycles NFock= 9 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=1.50D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.03D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.69D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-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 -0.000009614 -0.000009875 0.000043362 2 1 0.000005331 -0.000003623 0.000006505 3 6 -0.000064708 0.000002689 0.000014815 4 1 -0.000008230 0.000002489 0.000006814 5 6 -0.000061722 -0.000045305 -0.000098743 6 1 -0.000008732 -0.000006563 -0.000014026 7 6 0.000008141 -0.000058700 -0.000075073 8 1 0.000007306 -0.000006911 -0.000009637 9 6 -0.000060873 0.000025883 0.000059082 10 6 -0.000016238 -0.000097372 -0.000090360 11 8 -0.000112911 0.000020432 0.000088059 12 8 -0.000089712 0.000117574 0.000066788 13 8 -0.000279538 -0.000097267 -0.000346531 14 8 0.000330651 -0.000017323 0.000124869 15 6 0.000391033 0.000002189 0.000120270 16 1 0.000033024 0.000005330 0.000012142 17 1 0.000034937 0.000007205 0.000010074 18 1 0.000041821 -0.000007951 0.000012029 19 6 -0.000110327 0.000131097 0.000055573 20 1 -0.000012485 0.000010049 0.000003728 21 1 -0.000007145 0.000013519 0.000005269 22 1 -0.000010010 0.000012434 0.000004992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391033 RMS 0.000098714 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 11 Maximum DWI gradient std dev = 0.015717427 at pt 143 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.44985 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396698 1.434031 0.220789 2 1 0 -0.892808 2.078451 0.978698 3 6 0 0.358129 2.195153 -0.868221 4 1 0 -0.037604 2.818845 -1.634115 5 6 0 1.568051 1.768358 -0.473915 6 1 0 2.579228 1.888789 -0.784793 7 6 0 1.030379 0.934413 0.687177 8 1 0 1.310000 1.316835 1.692987 9 6 0 -1.350436 0.379428 -0.278397 10 6 0 1.258814 -0.553758 0.658356 11 8 0 -1.284599 -0.342632 -1.241759 12 8 0 -2.425740 0.358715 0.581287 13 8 0 0.894629 -1.362033 1.479827 14 8 0 1.993875 -0.899018 -0.445003 15 6 0 2.190066 -2.322038 -0.679553 16 1 0 3.038716 -2.337892 -1.370722 17 1 0 2.410313 -2.843178 0.258062 18 1 0 1.278585 -2.713889 -1.144092 19 6 0 -3.447831 -0.643874 0.329530 20 1 0 -3.071619 -1.613133 0.672802 21 1 0 -4.286549 -0.292449 0.939203 22 1 0 -3.698041 -0.676289 -0.736121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111679 0.000000 3 C 1.528074 2.233735 0.000000 4 H 2.342504 2.847165 1.064045 0.000000 5 C 2.110599 2.874382 1.342215 2.242257 0.000000 6 H 3.173977 3.898834 2.243680 2.904163 1.064719 7 C 1.582304 2.256648 2.112024 3.174913 1.527315 8 H 2.256972 2.437752 2.870067 3.891231 2.228436 9 C 1.506980 2.162496 2.562019 3.084193 3.238042 10 C 2.623640 3.414765 3.270807 4.279085 2.601901 11 O 2.466566 3.308409 3.046053 3.421092 3.630906 12 O 2.324495 2.337800 3.636413 4.082087 4.364735 13 O 3.327263 3.909347 4.295897 5.295794 3.750994 14 O 3.406059 4.384654 3.525432 4.400386 2.701307 15 C 4.648658 5.623008 4.878176 5.683518 4.142527 16 H 5.344378 6.362448 5.290231 6.010412 4.452910 17 H 5.116172 5.970960 5.555605 6.452219 4.744624 18 H 4.677041 5.673421 5.002203 5.708206 4.541306 19 C 3.693092 3.789540 4.896939 5.241753 5.623474 20 H 4.079795 4.297509 5.351725 5.845471 5.854569 21 H 4.315992 4.140072 5.570276 5.861369 6.365545 22 H 4.033360 4.289350 4.971433 5.140151 5.811779 6 7 8 9 10 6 H 0.000000 7 C 2.340184 0.000000 8 H 2.842087 1.111795 0.000000 9 C 4.239913 2.628425 3.441367 0.000000 10 C 3.129250 1.505877 2.138271 2.925154 0.000000 11 O 4.485222 3.272730 4.254234 1.205724 3.181817 12 O 5.408974 3.505339 4.013680 1.376868 3.796641 13 O 4.305138 2.433184 2.719247 3.341310 1.208617 14 O 2.868791 2.360429 3.154155 3.584215 1.370008 15 C 4.230081 3.717163 4.432253 4.471465 2.405004 16 H 4.291768 4.356185 5.072652 5.276519 3.235482 17 H 4.848462 4.044570 4.536013 4.981587 2.593768 18 H 4.796395 4.089652 4.929172 4.150878 2.813427 19 C 6.631858 4.761645 5.323566 2.411596 4.718978 20 H 6.805887 4.828724 5.368806 2.799563 4.458153 21 H 7.407351 5.462456 5.871912 3.248804 5.558615 22 H 6.781305 5.194044 5.912156 2.614441 5.150726 11 12 13 14 15 11 O 0.000000 12 O 2.262208 0.000000 13 O 3.632526 3.846193 0.000000 14 O 3.419470 4.708307 2.264442 0.000000 15 C 4.038246 5.484690 2.694938 1.455504 0.000000 16 H 4.763271 6.398618 3.697978 2.004746 1.094611 17 H 4.706864 5.808959 2.446181 2.108905 1.095087 18 H 3.493181 5.112714 2.976556 2.072226 1.095510 19 C 2.690589 1.453697 4.549274 5.502469 5.968281 20 H 2.910868 2.076949 4.055300 5.236284 5.478753 21 H 3.710904 2.003678 5.317977 6.459696 6.977546 22 H 2.488312 2.103698 5.145219 5.703706 6.114041 16 17 18 19 20 16 H 0.000000 17 H 1.817455 0.000000 18 H 1.814055 1.806532 0.000000 19 C 6.916347 6.257788 5.366147 0.000000 20 H 6.483630 5.633524 4.841181 1.094913 0.000000 21 H 7.948528 7.198481 6.416712 1.094828 1.814175 22 H 6.967606 6.557118 5.393056 1.095111 1.804202 21 22 21 H 0.000000 22 H 1.816697 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2907461 0.7517115 0.5941964 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6174311983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000316 0.000109 0.000164 Rot= 1.000000 0.000048 0.000002 -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) = -0.206472730144 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.50D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.68D-05 Max=7.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.46D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.24D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-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 -0.000009288 -0.000010885 0.000039948 2 1 0.000005041 -0.000003384 0.000005979 3 6 -0.000061063 -0.000000200 0.000012420 4 1 -0.000007755 0.000002054 0.000006126 5 6 -0.000058008 -0.000043774 -0.000092556 6 1 -0.000008129 -0.000006185 -0.000013089 7 6 0.000007085 -0.000056948 -0.000070797 8 1 0.000006795 -0.000006699 -0.000009035 9 6 -0.000058509 0.000022340 0.000057575 10 6 -0.000015648 -0.000095916 -0.000087061 11 8 -0.000106782 0.000009341 0.000091534 12 8 -0.000088483 0.000118245 0.000061875 13 8 -0.000269392 -0.000093994 -0.000344447 14 8 0.000320499 -0.000011487 0.000126364 15 6 0.000375937 0.000006849 0.000113194 16 1 0.000032063 0.000005547 0.000012087 17 1 0.000032930 0.000006570 0.000009671 18 1 0.000040176 -0.000006854 0.000010506 19 6 -0.000108391 0.000129813 0.000055541 20 1 -0.000012164 0.000009992 0.000003746 21 1 -0.000006880 0.000013352 0.000005367 22 1 -0.000010035 0.000012223 0.000005053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375937 RMS 0.000095977 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 11 Maximum DWI gradient std dev = 0.016358873 at pt 143 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.62703 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397092 1.433601 0.222178 2 1 0 -0.891135 2.077530 0.981819 3 6 0 0.355755 2.195188 -0.867900 4 1 0 -0.041285 2.820109 -1.632111 5 6 0 1.566230 1.766731 -0.477128 6 1 0 2.576758 1.886244 -0.790496 7 6 0 1.030649 0.932465 0.684707 8 1 0 1.313059 1.314239 1.690017 9 6 0 -1.352521 0.380196 -0.276335 10 6 0 1.258207 -0.555784 0.654940 11 8 0 -1.287423 -0.342535 -1.239257 12 8 0 -2.428143 0.361958 0.582937 13 8 0 0.886828 -1.365538 1.471704 14 8 0 2.003060 -0.899245 -0.442480 15 6 0 2.203610 -2.321894 -0.675624 16 1 0 3.053088 -2.335597 -1.365830 17 1 0 2.424509 -2.841178 0.262838 18 1 0 1.294018 -2.717532 -1.140617 19 6 0 -3.451756 -0.639188 0.331532 20 1 0 -3.076759 -1.609051 0.674464 21 1 0 -4.289683 -0.286643 0.941631 22 1 0 -3.702446 -0.671083 -0.734016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111656 0.000000 3 C 1.528091 2.233839 0.000000 4 H 2.342518 2.847156 1.064043 0.000000 5 C 2.110601 2.874676 1.342210 2.242252 0.000000 6 H 3.173984 3.899227 2.243722 2.904232 1.064729 7 C 1.582250 2.256702 2.111998 3.174884 1.527320 8 H 2.256859 2.437751 2.869746 3.890813 2.228310 9 C 1.506991 2.162585 2.561708 3.083933 3.237577 10 C 2.623919 3.414801 3.271285 4.279712 2.602025 11 O 2.466402 3.308615 3.045977 3.421916 3.629487 12 O 2.324594 2.337668 3.635347 4.079956 4.364876 13 O 3.323394 3.905875 4.293548 5.292892 3.751086 14 O 3.412429 4.389326 3.531304 4.407739 2.701750 15 C 4.655475 5.628455 4.884216 5.691627 4.142767 16 H 5.350922 6.367420 5.296371 6.018916 4.453048 17 H 5.122189 5.975293 5.560872 6.459191 4.745211 18 H 4.684973 5.680867 5.008945 5.717523 4.541249 19 C 3.693154 3.789487 4.895862 5.239651 5.623394 20 H 4.079573 4.296778 5.351007 5.843959 5.854863 21 H 4.316146 4.140176 5.569019 5.858749 6.365606 22 H 4.033530 4.289805 4.970153 5.138005 5.811013 6 7 8 9 10 6 H 0.000000 7 C 2.340164 0.000000 8 H 2.842019 1.111825 0.000000 9 C 4.239312 2.628327 3.441554 0.000000 10 C 3.129115 1.505840 2.138078 2.925616 0.000000 11 O 4.483384 3.271195 4.253005 1.205734 3.180202 12 O 5.409140 3.507005 4.016100 1.376825 3.799554 13 O 4.306681 2.433283 2.722230 3.334353 1.208606 14 O 2.865169 2.360359 3.150104 3.595065 1.370074 15 C 4.226211 3.717148 4.428409 4.484060 2.404857 16 H 4.287405 4.356052 5.068255 5.288848 3.236177 17 H 4.845742 4.044898 4.532070 4.993387 2.595580 18 H 4.791948 4.089456 4.926260 4.164981 2.810421 19 C 6.631721 4.763064 5.325863 2.411521 4.721790 20 H 6.806280 4.830136 5.370984 2.798950 4.461131 21 H 7.407409 5.464263 5.874829 3.248852 5.561808 22 H 6.780229 5.194836 5.913774 2.614729 5.152724 11 12 13 14 15 11 O 0.000000 12 O 2.262287 0.000000 13 O 3.622597 3.842289 0.000000 14 O 3.431043 4.719923 2.264399 0.000000 15 C 4.052513 5.499107 2.694356 1.455510 0.000000 16 H 4.777902 6.412362 3.699364 2.004555 1.094616 17 H 4.719952 5.823296 2.450171 2.108601 1.095063 18 H 3.509156 5.129170 2.969498 2.072753 1.095494 19 C 2.690672 1.453713 4.544324 5.515590 5.985735 20 H 2.910003 2.077006 4.050298 5.249377 5.496653 21 H 3.711194 2.003665 5.314250 6.472222 6.994328 22 H 2.489086 2.103659 5.138959 5.717503 6.132706 16 17 18 19 20 16 H 0.000000 17 H 1.817493 0.000000 18 H 1.814090 1.806374 0.000000 19 C 6.933385 6.275664 5.386010 0.000000 20 H 6.501207 5.652568 4.860756 1.094924 0.000000 21 H 7.964852 7.215732 6.436047 1.094821 1.814201 22 H 6.986203 6.575911 5.414603 1.095105 1.804185 21 22 21 H 0.000000 22 H 1.816710 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941598 0.7499144 0.5927587 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5423747590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000310 0.000116 0.000162 Rot= 1.000000 0.000047 0.000002 -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) = -0.206510811313 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=1.50D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.67D-05 Max=7.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.45D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-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 -0.000008970 -0.000011770 0.000037172 2 1 0.000004790 -0.000003206 0.000005540 3 6 -0.000057993 -0.000002462 0.000010639 4 1 -0.000007353 0.000001696 0.000005584 5 6 -0.000054912 -0.000042215 -0.000087152 6 1 -0.000007632 -0.000005834 -0.000012276 7 6 0.000006266 -0.000055316 -0.000067048 8 1 0.000006358 -0.000006500 -0.000008522 9 6 -0.000056320 0.000019209 0.000056123 10 6 -0.000014844 -0.000094400 -0.000084043 11 8 -0.000101152 0.000000090 0.000094264 12 8 -0.000087226 0.000118365 0.000057301 13 8 -0.000258525 -0.000090646 -0.000341370 14 8 0.000310152 -0.000006846 0.000127117 15 6 0.000361565 0.000010508 0.000107062 16 1 0.000031110 0.000005690 0.000012119 17 1 0.000031022 0.000005998 0.000009296 18 1 0.000038709 -0.000005886 0.000009180 19 6 -0.000106509 0.000128407 0.000054877 20 1 -0.000011881 0.000009921 0.000003722 21 1 -0.000006650 0.000013180 0.000005369 22 1 -0.000010003 0.000012016 0.000005047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361565 RMS 0.000093280 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 11 Maximum DWI gradient std dev = 0.017006619 at pt 143 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.80422 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397480 1.433129 0.223517 2 1 0 -0.889484 2.076617 0.984824 3 6 0 0.353430 2.195143 -0.867619 4 1 0 -0.044882 2.821228 -1.630211 5 6 0 1.564439 1.765118 -0.480258 6 1 0 2.574332 1.883765 -0.796028 7 6 0 1.030898 0.930524 0.682287 8 1 0 1.316020 1.311629 1.687115 9 6 0 -1.354586 0.380884 -0.274259 10 6 0 1.257621 -0.557797 0.651516 11 8 0 -1.290183 -0.342676 -1.236616 12 8 0 -2.430592 0.365300 0.584522 13 8 0 0.879072 -1.369078 1.463439 14 8 0 2.012262 -0.899371 -0.439874 15 6 0 2.217050 -2.321623 -0.671777 16 1 0 3.067527 -2.333189 -1.360796 17 1 0 2.438272 -2.839234 0.267505 18 1 0 1.309420 -2.720828 -1.137526 19 6 0 -3.455735 -0.634411 0.333562 20 1 0 -3.081946 -1.604870 0.676156 21 1 0 -4.292833 -0.280724 0.944127 22 1 0 -3.706966 -0.665806 -0.731866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111635 0.000000 3 C 1.528106 2.233927 0.000000 4 H 2.342532 2.847141 1.064040 0.000000 5 C 2.110603 2.874933 1.342205 2.242248 0.000000 6 H 3.173990 3.899570 2.243766 2.904303 1.064740 7 C 1.582196 2.256751 2.111974 3.174856 1.527326 8 H 2.256759 2.437759 2.869467 3.890449 2.228198 9 C 1.507002 2.162666 2.561431 3.083701 3.237167 10 C 2.624182 3.414864 3.271698 4.280258 2.602112 11 O 2.466250 3.308827 3.046004 3.422862 3.628187 12 O 2.324678 2.337490 3.634256 4.077774 4.365034 13 O 3.319542 3.902522 4.291131 5.289899 3.751117 14 O 3.418699 4.393905 3.537048 4.414929 2.702162 15 C 4.662133 5.633773 4.890052 5.699461 4.142950 16 H 5.357375 6.372304 5.302389 6.027245 4.453172 17 H 5.128013 5.979474 5.565970 6.465927 4.745819 18 H 4.692686 5.688148 5.015330 5.726365 4.541008 19 C 3.693204 3.789387 4.894787 5.237534 5.623361 20 H 4.079299 4.295988 5.350247 5.842383 5.855170 21 H 4.316288 4.140228 5.567773 5.856143 6.365688 22 H 4.033731 4.290235 4.968931 5.135883 5.810371 6 7 8 9 10 6 H 0.000000 7 C 2.340144 0.000000 8 H 2.841951 1.111852 0.000000 9 C 4.238784 2.628235 3.441717 0.000000 10 C 3.128952 1.505806 2.137903 2.926057 0.000000 11 O 4.481699 3.269655 4.251732 1.205743 3.178463 12 O 5.409336 3.508696 4.018502 1.376785 3.802567 13 O 4.308143 2.433397 2.725280 3.327340 1.208593 14 O 2.861576 2.360262 3.146006 3.605849 1.370141 15 C 4.222367 3.717110 4.424562 4.496459 2.404723 16 H 4.283096 4.355901 5.063816 5.301116 3.236847 17 H 4.843175 4.045223 4.528180 5.004842 2.597375 18 H 4.787369 4.089213 4.923347 4.178848 2.807500 19 C 6.631658 4.764505 5.328117 2.411451 4.724690 20 H 6.806716 4.831537 5.373092 2.798264 4.464170 21 H 7.407503 5.466058 5.877657 3.248920 5.565063 22 H 6.779316 5.195715 5.915413 2.615082 5.154856 11 12 13 14 15 11 O 0.000000 12 O 2.262367 0.000000 13 O 3.612405 3.838546 0.000000 14 O 3.442506 4.731567 2.264364 0.000000 15 C 4.066443 5.513476 2.693821 1.455513 0.000000 16 H 4.792410 6.426151 3.700696 2.004374 1.094620 17 H 4.732500 5.837412 2.454124 2.108302 1.095039 18 H 3.524679 5.145612 2.962675 2.073260 1.095481 19 C 2.690759 1.453726 4.539483 5.528779 6.003156 20 H 2.908994 2.077072 4.045377 5.262528 5.514527 21 H 3.711521 2.003647 5.310630 6.484782 7.011061 22 H 2.489985 2.103613 5.132806 5.731438 6.151366 16 17 18 19 20 16 H 0.000000 17 H 1.817528 0.000000 18 H 1.814126 1.806222 0.000000 19 C 6.950514 6.293245 5.405917 0.000000 20 H 6.518868 5.671284 4.880461 1.094934 0.000000 21 H 7.981239 7.232673 6.455434 1.094814 1.814227 22 H 7.004960 6.594428 5.436157 1.095097 1.804166 21 22 21 H 0.000000 22 H 1.816723 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976545 0.7481201 0.5913282 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4691267391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000304 0.000122 0.000160 Rot= 1.000000 0.000046 0.000002 -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) = -0.206547722528 A.U. after 10 cycles NFock= 9 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=1.50D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.66D-05 Max=7.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=7.45D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.39D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-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 -0.000008676 -0.000012575 0.000034907 2 1 0.000004572 -0.000003080 0.000005169 3 6 -0.000055379 -0.000004229 0.000009350 4 1 -0.000007012 0.000001401 0.000005158 5 6 -0.000052321 -0.000040652 -0.000082390 6 1 -0.000007221 -0.000005507 -0.000011568 7 6 0.000005633 -0.000053760 -0.000063739 8 1 0.000005980 -0.000006312 -0.000008085 9 6 -0.000054285 0.000016456 0.000054714 10 6 -0.000013848 -0.000092837 -0.000081252 11 8 -0.000096053 -0.000007506 0.000096225 12 8 -0.000085894 0.000117939 0.000053078 13 8 -0.000247056 -0.000087258 -0.000337333 14 8 0.000299652 -0.000003202 0.000127218 15 6 0.000347832 0.000013332 0.000101730 16 1 0.000030153 0.000005772 0.000012219 17 1 0.000029207 0.000005490 0.000008935 18 1 0.000037399 -0.000005027 0.000008034 19 6 -0.000104672 0.000126894 0.000053697 20 1 -0.000011638 0.000009840 0.000003658 21 1 -0.000006450 0.000013007 0.000005291 22 1 -0.000009924 0.000011815 0.000004984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347832 RMS 0.000090598 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 11 Maximum DWI gradient std dev = 0.017653553 at pt 143 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98140 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397864 1.432615 0.224822 2 1 0 -0.887853 2.075699 0.987742 3 6 0 0.351138 2.195031 -0.867365 4 1 0 -0.048420 2.822228 -1.628387 5 6 0 1.562669 1.763519 -0.483319 6 1 0 2.571935 1.881349 -0.801421 7 6 0 1.031130 0.928586 0.679910 8 1 0 1.318905 1.309006 1.684266 9 6 0 -1.356636 0.381499 -0.272168 10 6 0 1.257064 -0.559801 0.648083 11 8 0 -1.292889 -0.343025 -1.233853 12 8 0 -2.433085 0.368730 0.586045 13 8 0 0.871387 -1.372648 1.455048 14 8 0 2.021467 -0.899415 -0.437194 15 6 0 2.230393 -2.321246 -0.667991 16 1 0 3.082042 -2.330687 -1.355601 17 1 0 2.451620 -2.837349 0.272091 18 1 0 1.324806 -2.723818 -1.134789 19 6 0 -3.459773 -0.629541 0.335602 20 1 0 -3.087194 -1.600597 0.677862 21 1 0 -4.296008 -0.274690 0.946662 22 1 0 -3.711587 -0.660456 -0.729693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111618 0.000000 3 C 1.528121 2.234001 0.000000 4 H 2.342546 2.847119 1.064038 0.000000 5 C 2.110604 2.875158 1.342200 2.242243 0.000000 6 H 3.173995 3.899873 2.243811 2.904374 1.064750 7 C 1.582143 2.256795 2.111950 3.174830 1.527333 8 H 2.256668 2.437774 2.869222 3.890127 2.228099 9 C 1.507012 2.162740 2.561181 3.083491 3.236805 10 C 2.624434 3.414952 3.272061 4.280739 2.602169 11 O 2.466110 3.309043 3.046123 3.423914 3.626988 12 O 2.324749 2.337273 3.633135 4.075536 4.365206 13 O 3.315713 3.899282 4.288659 5.286833 3.751091 14 O 3.424878 4.398396 3.542688 4.421990 2.702562 15 C 4.668653 5.638974 4.895723 5.707072 4.143099 16 H 5.363760 6.377112 5.308326 6.035457 4.453301 17 H 5.133651 5.983500 5.570927 6.472467 4.746458 18 H 4.700220 5.695293 5.021416 5.734807 4.540615 19 C 3.693243 3.789246 4.893708 5.235389 5.623370 20 H 4.078984 4.295146 5.349452 5.840746 5.855496 21 H 4.316418 4.140234 5.566523 5.853527 6.365786 22 H 4.033956 4.290641 4.967745 5.133764 5.809830 6 7 8 9 10 6 H 0.000000 7 C 2.340124 0.000000 8 H 2.841884 1.111875 0.000000 9 C 4.238317 2.628152 3.441863 0.000000 10 C 3.128764 1.505774 2.137742 2.926488 0.000000 11 O 4.480146 3.268111 4.250423 1.205751 3.176623 12 O 5.409557 3.510418 4.020899 1.376748 3.805682 13 O 4.309526 2.433524 2.728384 3.320301 1.208577 14 O 2.858028 2.360143 3.141864 3.616567 1.370210 15 C 4.218562 3.717052 4.420707 4.508689 2.404601 16 H 4.278852 4.355732 5.059329 5.313345 3.237488 17 H 4.840766 4.045537 4.524327 5.015975 2.599145 18 H 4.782681 4.088940 4.920445 4.192522 2.804673 19 C 6.631659 4.765975 5.330349 2.411384 4.727690 20 H 6.807200 4.832946 5.375159 2.797515 4.467294 21 H 7.407627 5.467855 5.880425 3.249006 5.568397 22 H 6.778537 5.196672 5.917079 2.615491 5.157120 11 12 13 14 15 11 O 0.000000 12 O 2.262448 0.000000 13 O 3.602000 3.834983 0.000000 14 O 3.453867 4.743231 2.264335 0.000000 15 C 4.080083 5.527802 2.693330 1.455514 0.000000 16 H 4.806833 6.439989 3.701969 2.004203 1.094624 17 H 4.744562 5.851311 2.458021 2.108010 1.095015 18 H 3.539819 5.162060 2.956096 2.073746 1.095469 19 C 2.690848 1.453738 4.534789 5.542025 6.020552 20 H 2.907863 2.077146 4.040587 5.275739 5.532394 21 H 3.711878 2.003626 5.307160 6.497371 7.027759 22 H 2.490991 2.103558 5.126789 5.745482 6.170020 16 17 18 19 20 16 H 0.000000 17 H 1.817559 0.000000 18 H 1.814163 1.806076 0.000000 19 C 6.967740 6.310547 5.425886 0.000000 20 H 6.536625 5.689697 4.900313 1.094945 0.000000 21 H 7.997697 7.249327 6.474891 1.094807 1.814253 22 H 7.023875 6.612681 5.457730 1.095089 1.804146 21 22 21 H 0.000000 22 H 1.816736 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012239 0.7463255 0.5899027 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3972849142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000298 0.000128 0.000159 Rot= 1.000000 0.000045 0.000003 -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) = -0.206583488192 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.49D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.65D-05 Max=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.46D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-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 -0.000008394 -0.000013304 0.000033044 2 1 0.000004380 -0.000002994 0.000004855 3 6 -0.000053130 -0.000005602 0.000008452 4 1 -0.000006716 0.000001156 0.000004824 5 6 -0.000050139 -0.000039104 -0.000078156 6 1 -0.000006881 -0.000005202 -0.000010944 7 6 0.000005146 -0.000052285 -0.000060794 8 1 0.000005651 -0.000006132 -0.000007707 9 6 -0.000052389 0.000014024 0.000053307 10 6 -0.000012697 -0.000091208 -0.000078622 11 8 -0.000091489 -0.000013614 0.000097431 12 8 -0.000084452 0.000116983 0.000049206 13 8 -0.000235106 -0.000083861 -0.000332387 14 8 0.000289038 -0.000000384 0.000126739 15 6 0.000334659 0.000015460 0.000097065 16 1 0.000029179 0.000005805 0.000012368 17 1 0.000027486 0.000005041 0.000008578 18 1 0.000036225 -0.000004261 0.000007056 19 6 -0.000102865 0.000125281 0.000052102 20 1 -0.000011428 0.000009748 0.000003560 21 1 -0.000006273 0.000012834 0.000005148 22 1 -0.000009806 0.000011620 0.000004874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334659 RMS 0.000087912 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 13 Maximum DWI gradient std dev = 0.018292284 at pt 143 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.15859 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398245 1.432058 0.226101 2 1 0 -0.886235 2.074765 0.990596 3 6 0 0.348867 2.194863 -0.867128 4 1 0 -0.051921 2.823130 -1.626617 5 6 0 1.560910 1.761933 -0.486323 6 1 0 2.569557 1.878991 -0.806701 7 6 0 1.031351 0.926647 0.677565 8 1 0 1.321728 1.306368 1.681459 9 6 0 -1.358673 0.382050 -0.270062 10 6 0 1.256541 -0.561799 0.644638 11 8 0 -1.295553 -0.343554 -1.230982 12 8 0 -2.435618 0.372236 0.587513 13 8 0 0.863799 -1.376242 1.446545 14 8 0 2.030668 -0.899390 -0.434449 15 6 0 2.243649 -2.320780 -0.664250 16 1 0 3.096638 -2.328109 -1.350228 17 1 0 2.464574 -2.835521 0.276624 18 1 0 1.340187 -2.726543 -1.132378 19 6 0 -3.463871 -0.624581 0.337639 20 1 0 -3.092518 -1.596234 0.679569 21 1 0 -4.299219 -0.268537 0.949207 22 1 0 -3.716296 -0.655025 -0.727516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111602 0.000000 3 C 1.528136 2.234064 0.000000 4 H 2.342560 2.847092 1.064036 0.000000 5 C 2.110605 2.875356 1.342195 2.242238 0.000000 6 H 3.174001 3.900142 2.243856 2.904446 1.064760 7 C 1.582089 2.256834 2.111926 3.174804 1.527341 8 H 2.256585 2.437792 2.869004 3.889839 2.228010 9 C 1.507022 2.162809 2.560952 3.083296 3.236481 10 C 2.624682 3.415062 3.272383 4.281170 2.602200 11 O 2.465979 3.309263 3.046320 3.425060 3.625876 12 O 2.324807 2.337021 3.631984 4.073238 4.365389 13 O 3.311916 3.896147 4.286144 5.283710 3.751011 14 O 3.430976 4.402803 3.548248 4.428950 2.702962 15 C 4.675053 5.644069 4.901264 5.714508 4.143228 16 H 5.370091 6.381852 5.314217 6.043598 4.453452 17 H 5.139116 5.987369 5.575764 6.478842 4.747134 18 H 4.707608 5.702327 5.027256 5.742918 4.540101 19 C 3.693273 3.789067 4.892617 5.233203 5.623414 20 H 4.078638 4.294259 5.348628 5.839050 5.855850 21 H 4.316538 4.140197 5.565260 5.850881 6.365898 22 H 4.034199 4.291026 4.966578 5.131626 5.809368 6 7 8 9 10 6 H 0.000000 7 C 2.340103 0.000000 8 H 2.841816 1.111895 0.000000 9 C 4.237901 2.628079 3.441998 0.000000 10 C 3.128554 1.505744 2.137591 2.926922 0.000000 11 O 4.478705 3.266565 4.249085 1.205759 3.174708 12 O 5.409799 3.512173 4.023304 1.376714 3.808901 13 O 4.310832 2.433660 2.731534 3.313263 1.208560 14 O 2.854536 2.360005 3.137680 3.627222 1.370281 15 C 4.214806 3.716977 4.416842 4.520774 2.404493 16 H 4.274685 4.355547 5.054786 5.325553 3.238101 17 H 4.838516 4.045836 4.520498 5.026812 2.600882 18 H 4.777903 4.088652 4.917560 4.206042 2.801946 19 C 6.631715 4.767482 5.332577 2.411320 4.730802 20 H 6.807737 4.834380 5.377216 2.796717 4.470525 21 H 7.407778 5.469664 5.883159 3.249106 5.571825 22 H 6.777865 5.197700 5.918776 2.615946 5.159516 11 12 13 14 15 11 O 0.000000 12 O 2.262528 0.000000 13 O 3.591434 3.831615 0.000000 14 O 3.465135 4.754908 2.264312 0.000000 15 C 4.093478 5.542093 2.692878 1.455513 0.000000 16 H 4.821206 6.453880 3.703182 2.004041 1.094628 17 H 4.756189 5.865001 2.461846 2.107724 1.094993 18 H 3.554643 5.178530 2.949763 2.074212 1.095459 19 C 2.690939 1.453749 4.530276 5.555322 6.037935 20 H 2.906630 2.077226 4.035975 5.289013 5.550270 21 H 3.712258 2.003602 5.303877 6.509988 7.044435 22 H 2.492085 2.103498 5.120934 5.759617 6.188674 16 17 18 19 20 16 H 0.000000 17 H 1.817586 0.000000 18 H 1.814202 1.805937 0.000000 19 C 6.985069 6.327593 5.445932 0.000000 20 H 6.554493 5.707842 4.920328 1.094956 0.000000 21 H 8.014233 7.265718 6.494435 1.094801 1.814280 22 H 7.042943 6.630687 5.479336 1.095080 1.804124 21 22 21 H 0.000000 22 H 1.816748 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3048627 0.7445276 0.5884803 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3264651542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000293 0.000133 0.000157 Rot= 1.000000 0.000044 0.000003 -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) = -0.206618123588 A.U. after 10 cycles NFock= 9 Conv=0.89D-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=1.49D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.63D-05 Max=7.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.44D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.54D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-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 -0.000008128 -0.000013976 0.000031490 2 1 0.000004211 -0.000002941 0.000004584 3 6 -0.000051155 -0.000006666 0.000007855 4 1 -0.000006458 0.000000950 0.000004564 5 6 -0.000048275 -0.000037583 -0.000074351 6 1 -0.000006598 -0.000004917 -0.000010389 7 6 0.000004766 -0.000050858 -0.000058136 8 1 0.000005359 -0.000005955 -0.000007380 9 6 -0.000050621 0.000011892 0.000051903 10 6 -0.000011432 -0.000089530 -0.000076123 11 8 -0.000087437 -0.000018406 0.000097888 12 8 -0.000082871 0.000115529 0.000045672 13 8 -0.000222784 -0.000080472 -0.000326584 14 8 0.000278333 0.000001754 0.000125754 15 6 0.000321963 0.000017014 0.000092948 16 1 0.000028180 0.000005799 0.000012552 17 1 0.000025856 0.000004648 0.000008219 18 1 0.000035167 -0.000003573 0.000006230 19 6 -0.000101063 0.000123555 0.000050185 20 1 -0.000011246 0.000009646 0.000003435 21 1 -0.000006111 0.000012657 0.000004957 22 1 -0.000009656 0.000011431 0.000004726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326584 RMS 0.000085211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 18 Maximum DWI gradient std dev = 0.018924978 at pt 143 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.33578 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398625 1.431458 0.227365 2 1 0 -0.884630 2.073807 0.993406 3 6 0 0.346606 2.194648 -0.866900 4 1 0 -0.055403 2.823952 -1.624880 5 6 0 1.559154 1.760360 -0.489281 6 1 0 2.567185 1.876688 -0.811892 7 6 0 1.031563 0.924704 0.675247 8 1 0 1.324504 1.303716 1.678685 9 6 0 -1.360702 0.382542 -0.267941 10 6 0 1.256059 -0.563793 0.641182 11 8 0 -1.298187 -0.344236 -1.228020 12 8 0 -2.438191 0.375809 0.588932 13 8 0 0.856329 -1.379855 1.437944 14 8 0 2.039854 -0.899310 -0.431646 15 6 0 2.256829 -2.320241 -0.660536 16 1 0 3.111321 -2.325467 -1.344665 17 1 0 2.477158 -2.833748 0.281125 18 1 0 1.355578 -2.729037 -1.130264 19 6 0 -3.468034 -0.619530 0.339659 20 1 0 -3.097934 -1.591787 0.681266 21 1 0 -4.302473 -0.262262 0.951743 22 1 0 -3.721083 -0.649507 -0.725352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111589 0.000000 3 C 1.528150 2.234117 0.000000 4 H 2.342574 2.847061 1.064035 0.000000 5 C 2.110606 2.875533 1.342190 2.242233 0.000000 6 H 3.174006 3.900382 2.243902 2.904519 1.064770 7 C 1.582035 2.256869 2.111904 3.174779 1.527350 8 H 2.256506 2.437810 2.868805 3.889576 2.227927 9 C 1.507032 2.162872 2.560738 3.083111 3.236191 10 C 2.624928 3.415193 3.272676 4.281564 2.602210 11 O 2.465856 3.309485 3.046585 3.426284 3.624839 12 O 2.324856 2.336738 3.630801 4.070878 4.365581 13 O 3.308155 3.893113 4.283596 5.280544 3.750881 14 O 3.436998 4.407131 3.553746 4.435831 2.703375 15 C 4.681351 5.649065 4.906705 5.721809 4.143353 16 H 5.376383 6.386534 5.320090 6.051709 4.453637 17 H 5.144415 5.991081 5.580500 6.485083 4.747851 18 H 4.714881 5.709274 5.032898 5.750757 4.539492 19 C 3.693296 3.788855 4.891509 5.230969 5.623490 20 H 4.078273 4.293335 5.347781 5.837299 5.856239 21 H 4.316647 4.140121 5.563974 5.848188 6.366021 22 H 4.034453 4.291390 4.965415 5.129452 5.808966 6 7 8 9 10 6 H 0.000000 7 C 2.340083 0.000000 8 H 2.841747 1.111914 0.000000 9 C 4.237529 2.628017 3.442128 0.000000 10 C 3.128326 1.505717 2.137448 2.927370 0.000000 11 O 4.477361 3.265022 4.247727 1.205765 3.172742 12 O 5.410059 3.513962 4.025723 1.376684 3.812226 13 O 4.312061 2.433806 2.734721 3.306254 1.208542 14 O 2.851110 2.359850 3.133456 3.637819 1.370352 15 C 4.211109 3.716888 4.412963 4.532736 2.404395 16 H 4.270602 4.355348 5.050182 5.337757 3.238686 17 H 4.836425 4.046115 4.516680 5.037378 2.602580 18 H 4.773055 4.088359 4.914698 4.219444 2.799322 19 C 6.631821 4.769031 5.334818 2.411260 4.734034 20 H 6.808334 4.835857 5.379288 2.795880 4.473884 21 H 7.407949 5.471497 5.885881 3.249217 5.575361 22 H 6.777275 5.198794 5.920508 2.616438 5.162045 11 12 13 14 15 11 O 0.000000 12 O 2.262607 0.000000 13 O 3.580756 3.828451 0.000000 14 O 3.476325 4.766592 2.264293 0.000000 15 C 4.106673 5.556354 2.692460 1.455511 0.000000 16 H 4.835560 6.467827 3.704334 2.003889 1.094632 17 H 4.767433 5.878492 2.465588 2.107446 1.094971 18 H 3.569216 5.195035 2.943677 2.074657 1.095450 19 C 2.691030 1.453759 4.525974 5.568664 6.055317 20 H 2.905314 2.077311 4.031584 5.302355 5.568174 21 H 3.712657 2.003575 5.300815 6.522630 7.061101 22 H 2.493249 2.103432 5.115267 5.773825 6.207332 16 17 18 19 20 16 H 0.000000 17 H 1.817611 0.000000 18 H 1.814241 1.805803 0.000000 19 C 7.002506 6.344407 5.466071 0.000000 20 H 6.572483 5.725752 4.940521 1.094967 0.000000 21 H 8.030856 7.281872 6.514083 1.094794 1.814306 22 H 7.062162 6.648466 5.500990 1.095071 1.804101 21 22 21 H 0.000000 22 H 1.816761 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085664 0.7427232 0.5870593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2563084092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000287 0.000138 0.000156 Rot= 1.000000 0.000043 0.000004 -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) = -0.206651637026 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.49D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=3.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.62D-05 Max=7.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.43D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.62D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-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 -0.000007866 -0.000014583 0.000030171 2 1 0.000004058 -0.000002912 0.000004345 3 6 -0.000049387 -0.000007481 0.000007489 4 1 -0.000006225 0.000000777 0.000004360 5 6 -0.000046661 -0.000036095 -0.000070888 6 1 -0.000006358 -0.000004649 -0.000009887 7 6 0.000004467 -0.000049485 -0.000055716 8 1 0.000005092 -0.000005784 -0.000007091 9 6 -0.000048961 0.000010022 0.000050457 10 6 -0.000010063 -0.000087783 -0.000073714 11 8 -0.000083859 -0.000022036 0.000097643 12 8 -0.000081143 0.000113604 0.000042470 13 8 -0.000210219 -0.000077112 -0.000319985 14 8 0.000267547 0.000003330 0.000124319 15 6 0.000309673 0.000018108 0.000089288 16 1 0.000027152 0.000005763 0.000012751 17 1 0.000024312 0.000004307 0.000007855 18 1 0.000034201 -0.000002954 0.000005543 19 6 -0.000099240 0.000121710 0.000048027 20 1 -0.000011085 0.000009534 0.000003285 21 1 -0.000005959 0.000012474 0.000004731 22 1 -0.000009477 0.000011247 0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319985 RMS 0.000082485 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 15 Maximum DWI gradient std dev = 0.019552937 at pt 190 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.51297 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399003 1.430815 0.228621 2 1 0 -0.883032 2.072815 0.996187 3 6 0 0.344347 2.194393 -0.866672 4 1 0 -0.058881 2.824709 -1.623161 5 6 0 1.557397 1.758797 -0.492202 6 1 0 2.564811 1.874435 -0.817014 7 6 0 1.031769 0.922754 0.672947 8 1 0 1.327243 1.301049 1.675933 9 6 0 -1.362727 0.382983 -0.265806 10 6 0 1.255623 -0.565786 0.637714 11 8 0 -1.300801 -0.345046 -1.224982 12 8 0 -2.440799 0.379439 0.590308 13 8 0 0.848993 -1.383486 1.429258 14 8 0 2.049021 -0.899186 -0.428790 15 6 0 2.269942 -2.319640 -0.656835 16 1 0 3.126095 -2.322773 -1.338904 17 1 0 2.489398 -2.832029 0.285615 18 1 0 1.370991 -2.731333 -1.128417 19 6 0 -3.472264 -0.614387 0.341653 20 1 0 -3.103455 -1.587259 0.682941 21 1 0 -4.305776 -0.255861 0.954252 22 1 0 -3.725940 -0.643894 -0.723212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111578 0.000000 3 C 1.528165 2.234163 0.000000 4 H 2.342589 2.847026 1.064033 0.000000 5 C 2.110606 2.875692 1.342186 2.242229 0.000000 6 H 3.174011 3.900599 2.243948 2.904592 1.064781 7 C 1.581980 2.256898 2.111882 3.174754 1.527359 8 H 2.256430 2.437826 2.868622 3.889332 2.227850 9 C 1.507042 2.162930 2.560537 3.082930 3.235930 10 C 2.625178 3.415342 3.272948 4.281931 2.602203 11 O 2.465742 3.309709 3.046908 3.427573 3.623868 12 O 2.324896 2.336428 3.629585 4.068455 4.365779 13 O 3.304438 3.890177 4.281026 5.277348 3.750705 14 O 3.442951 4.411381 3.559197 4.442653 2.703810 15 C 4.687559 5.653971 4.912071 5.729007 4.143485 16 H 5.382645 6.391161 5.325966 6.059822 4.453867 17 H 5.149558 5.994639 5.585153 6.491212 4.748612 18 H 4.722066 5.716152 5.038381 5.758377 4.538809 19 C 3.693313 3.788613 4.890379 5.228677 5.623593 20 H 4.077896 4.292381 5.346918 5.835495 5.856670 21 H 4.316745 4.140007 5.562656 5.845433 6.366150 22 H 4.034714 4.291732 4.964241 5.127226 5.808609 6 7 8 9 10 6 H 0.000000 7 C 2.340063 0.000000 8 H 2.841677 1.111932 0.000000 9 C 4.237194 2.627969 3.442257 0.000000 10 C 3.128079 1.505690 2.137311 2.927844 0.000000 11 O 4.476102 3.263486 4.246358 1.205769 3.170752 12 O 5.410333 3.515786 4.028162 1.376657 3.815657 13 O 4.313214 2.433959 2.737936 3.299297 1.208522 14 O 2.847758 2.359680 3.129194 3.648362 1.370425 15 C 4.207477 3.716788 4.409067 4.544596 2.404309 16 H 4.266610 4.355134 5.045512 5.349970 3.239242 17 H 4.834488 4.046370 4.512862 5.047696 2.604234 18 H 4.768152 4.088072 4.911863 4.232762 2.796806 19 C 6.631969 4.770626 5.337083 2.411203 4.737397 20 H 6.808996 4.837390 5.381397 2.795015 4.477390 21 H 7.408138 5.473359 5.888607 3.249338 5.579015 22 H 6.776749 5.199947 5.922277 2.616959 5.164707 11 12 13 14 15 11 O 0.000000 12 O 2.262687 0.000000 13 O 3.570009 3.825503 0.000000 14 O 3.487449 4.778276 2.264278 0.000000 15 C 4.119711 5.570590 2.692075 1.455507 0.000000 16 H 4.849927 6.481830 3.705425 2.003746 1.094635 17 H 4.778347 5.891792 2.469236 2.107176 1.094950 18 H 3.583597 5.211589 2.937835 2.075082 1.095442 19 C 2.691122 1.453767 4.521909 5.582049 6.072709 20 H 2.903932 2.077400 4.027451 5.315769 5.586124 21 H 3.713070 2.003546 5.298001 6.535297 7.077771 22 H 2.494470 2.103362 5.109808 5.788094 6.226005 16 17 18 19 20 16 H 0.000000 17 H 1.817632 0.000000 18 H 1.814281 1.805675 0.000000 19 C 7.020056 6.361013 5.486317 0.000000 20 H 6.590609 5.743460 4.960906 1.094977 0.000000 21 H 8.047570 7.297815 6.533847 1.094788 1.814333 22 H 7.081532 6.666041 5.522708 1.095062 1.804076 21 22 21 H 0.000000 22 H 1.816773 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123309 0.7409095 0.5856381 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1864854862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000282 0.000142 0.000155 Rot= 1.000000 0.000043 0.000004 -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) = -0.206684031554 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.49D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.60D-05 Max=7.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.29D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.70D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-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 -0.000007611 -0.000015124 0.000029020 2 1 0.000003920 -0.000002901 0.000004129 3 6 -0.000047762 -0.000008102 0.000007291 4 1 -0.000006010 0.000000628 0.000004199 5 6 -0.000045231 -0.000034647 -0.000067697 6 1 -0.000006153 -0.000004398 -0.000009427 7 6 0.000004223 -0.000048149 -0.000053481 8 1 0.000004849 -0.000005613 -0.000006834 9 6 -0.000047391 0.000008387 0.000048972 10 6 -0.000008636 -0.000085977 -0.000071360 11 8 -0.000080710 -0.000024648 0.000096730 12 8 -0.000079256 0.000111253 0.000039573 13 8 -0.000197515 -0.000073785 -0.000312660 14 8 0.000256696 0.000004451 0.000122489 15 6 0.000297719 0.000018826 0.000085986 16 1 0.000026091 0.000005702 0.000012957 17 1 0.000022848 0.000004013 0.000007483 18 1 0.000033312 -0.000002395 0.000004980 19 6 -0.000097361 0.000119722 0.000045704 20 1 -0.000010936 0.000009413 0.000003116 21 1 -0.000005810 0.000012280 0.000004479 22 1 -0.000009274 0.000011064 0.000004351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312660 RMS 0.000079730 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 15 Maximum DWI gradient std dev = 0.020186369 at pt 190 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.69016 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399381 1.430128 0.229875 2 1 0 -0.881441 2.071783 0.998952 3 6 0 0.342081 2.194104 -0.866441 4 1 0 -0.062364 2.825412 -1.621448 5 6 0 1.555632 1.757244 -0.495093 6 1 0 2.562428 1.872227 -0.822081 7 6 0 1.031972 0.920794 0.670662 8 1 0 1.329953 1.298366 1.673197 9 6 0 -1.364751 0.383377 -0.263660 10 6 0 1.255237 -0.567780 0.634234 11 8 0 -1.303410 -0.345961 -1.221883 12 8 0 -2.443439 0.383115 0.591646 13 8 0 0.841808 -1.387131 1.420499 14 8 0 2.058162 -0.899025 -0.425887 15 6 0 2.282999 -2.318987 -0.653134 16 1 0 3.140961 -2.320034 -1.332936 17 1 0 2.501318 -2.830359 0.290109 18 1 0 1.386437 -2.733458 -1.126812 19 6 0 -3.476562 -0.609153 0.343612 20 1 0 -3.109092 -1.582653 0.684584 21 1 0 -4.309133 -0.249331 0.956721 22 1 0 -3.730862 -0.638179 -0.721108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111568 0.000000 3 C 1.528180 2.234202 0.000000 4 H 2.342604 2.846988 1.064031 0.000000 5 C 2.110606 2.875835 1.342181 2.242224 0.000000 6 H 3.174015 3.900797 2.243994 2.904666 1.064791 7 C 1.581924 2.256922 2.111860 3.174730 1.527368 8 H 2.256355 2.437836 2.868449 3.889101 2.227775 9 C 1.507051 2.162982 2.560342 3.082748 3.235692 10 C 2.625434 3.415509 3.273206 4.282280 2.602182 11 O 2.465636 3.309933 3.047279 3.428915 3.622957 12 O 2.324928 2.336094 3.628336 4.065971 4.365982 13 O 3.300770 3.887335 4.278442 5.274134 3.750484 14 O 3.448840 4.415556 3.564613 4.449431 2.704273 15 C 4.693690 5.658792 4.917383 5.736132 4.143634 16 H 5.388888 6.395739 5.331865 6.067961 4.454150 17 H 5.154555 5.998043 5.589735 6.497251 4.749418 18 H 4.729185 5.722979 5.043742 5.765824 4.538072 19 C 3.693324 3.788343 4.889224 5.226322 5.623720 20 H 4.077517 4.291406 5.346042 5.833642 5.857150 21 H 4.316832 4.139858 5.561302 5.842605 6.366283 22 H 4.034976 4.292052 4.963045 5.124935 5.808283 6 7 8 9 10 6 H 0.000000 7 C 2.340043 0.000000 8 H 2.841606 1.111949 0.000000 9 C 4.236890 2.627937 3.442390 0.000000 10 C 3.127816 1.505664 2.137177 2.928352 0.000000 11 O 4.474919 3.261963 4.244985 1.205773 3.168761 12 O 5.410618 3.517645 4.030624 1.376633 3.819191 13 O 4.314291 2.434119 2.741174 3.292414 1.208500 14 O 2.844485 2.359497 3.124895 3.658853 1.370499 15 C 4.203915 3.716677 4.405151 4.556373 2.404234 16 H 4.262714 4.354906 5.040774 5.362203 3.239770 17 H 4.832703 4.046597 4.509035 5.057791 2.605841 18 H 4.763208 4.087800 4.909057 4.246025 2.794397 19 C 6.632155 4.772271 5.339383 2.411149 4.740896 20 H 6.809727 4.838993 5.383563 2.794131 4.481057 21 H 7.408339 5.475255 5.891349 3.249466 5.582797 22 H 6.776270 5.201154 5.924083 2.617503 5.167504 11 12 13 14 15 11 O 0.000000 12 O 2.262765 0.000000 13 O 3.559238 3.822776 0.000000 14 O 3.498522 4.789955 2.264267 0.000000 15 C 4.132631 5.584806 2.691717 1.455502 0.000000 16 H 4.864333 6.495888 3.706456 2.003612 1.094638 17 H 4.788978 5.904911 2.472784 2.106914 1.094930 18 H 3.597841 5.228201 2.932236 2.075489 1.095435 19 C 2.691214 1.453774 4.518103 5.595473 6.090121 20 H 2.902501 2.077493 4.023607 5.329260 5.604135 21 H 3.713491 2.003516 5.295458 6.547988 7.094456 22 H 2.495735 2.103289 5.104579 5.802413 6.244699 16 17 18 19 20 16 H 0.000000 17 H 1.817650 0.000000 18 H 1.814321 1.805551 0.000000 19 C 7.037723 6.377435 5.506685 0.000000 20 H 6.608880 5.760997 4.981495 1.094988 0.000000 21 H 8.064381 7.313571 6.553740 1.094782 1.814360 22 H 7.101051 6.683434 5.544506 1.095052 1.804050 21 22 21 H 0.000000 22 H 1.816785 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3161528 0.7390838 0.5842156 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1167009398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000277 0.000146 0.000154 Rot= 1.000000 0.000042 0.000005 -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) = -0.206715306331 A.U. after 10 cycles NFock= 9 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=1.49D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.02D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.83D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.59D-05 Max=6.95D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.42D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.78D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-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 -0.000007364 -0.000015609 0.000027984 2 1 0.000003791 -0.000002903 0.000003930 3 6 -0.000046222 -0.000008570 0.000007213 4 1 -0.000005807 0.000000497 0.000004070 5 6 -0.000043933 -0.000033235 -0.000064714 6 1 -0.000005973 -0.000004162 -0.000008999 7 6 0.000004014 -0.000046819 -0.000051393 8 1 0.000004619 -0.000005445 -0.000006600 9 6 -0.000045887 0.000006972 0.000047439 10 6 -0.000007179 -0.000084122 -0.000069041 11 8 -0.000077937 -0.000026375 0.000095198 12 8 -0.000077202 0.000108508 0.000036960 13 8 -0.000184782 -0.000070487 -0.000304678 14 8 0.000245792 0.000005206 0.000120311 15 6 0.000286033 0.000019237 0.000082972 16 1 0.000024993 0.000005624 0.000013157 17 1 0.000021462 0.000003761 0.000007101 18 1 0.000032482 -0.000001885 0.000004528 19 6 -0.000095398 0.000117574 0.000043276 20 1 -0.000010792 0.000009281 0.000002929 21 1 -0.000005658 0.000012072 0.000004213 22 1 -0.000009050 0.000010880 0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304678 RMS 0.000076944 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 15 Maximum DWI gradient std dev = 0.020835803 at pt 190 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.86735 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399760 1.429396 0.231130 2 1 0 -0.879852 2.070706 1.001712 3 6 0 0.339805 2.193784 -0.866201 4 1 0 -0.065863 2.826071 -1.619729 5 6 0 1.553855 1.755699 -0.497961 6 1 0 2.560029 1.870061 -0.827107 7 6 0 1.032171 0.918820 0.668385 8 1 0 1.332641 1.295667 1.670470 9 6 0 -1.366777 0.383729 -0.261503 10 6 0 1.254904 -0.569777 0.630742 11 8 0 -1.306025 -0.346961 -1.218736 12 8 0 -2.446108 0.386830 0.592954 13 8 0 0.834786 -1.390790 1.411676 14 8 0 2.067273 -0.898837 -0.422941 15 6 0 2.296008 -2.318292 -0.649422 16 1 0 3.155922 -2.317256 -1.326759 17 1 0 2.512944 -2.828733 0.294622 18 1 0 1.401927 -2.735438 -1.125421 19 6 0 -3.480930 -0.603827 0.345531 20 1 0 -3.114855 -1.577974 0.686187 21 1 0 -4.312545 -0.242671 0.959141 22 1 0 -3.735844 -0.632356 -0.719046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111560 0.000000 3 C 1.528195 2.234236 0.000000 4 H 2.342620 2.846948 1.064029 0.000000 5 C 2.110606 2.875966 1.342176 2.242219 0.000000 6 H 3.174020 3.900977 2.244041 2.904740 1.064802 7 C 1.581868 2.256941 2.111838 3.174706 1.527378 8 H 2.256280 2.437837 2.868282 3.888877 2.227702 9 C 1.507060 2.163030 2.560152 3.082562 3.235476 10 C 2.625699 3.415693 3.273457 4.282620 2.602150 11 O 2.465537 3.310155 3.047691 3.430296 3.622100 12 O 2.324952 2.335739 3.627054 4.063425 4.366188 13 O 3.297157 3.884586 4.275851 5.270911 3.750222 14 O 3.454668 4.419658 3.570005 4.456177 2.704771 15 C 4.699756 5.663536 4.922657 5.743205 4.143807 16 H 5.395117 6.400271 5.337800 6.076146 4.454491 17 H 5.159413 6.001296 5.594258 6.503215 4.750269 18 H 4.736258 5.729767 5.049012 5.773139 4.537300 19 C 3.693331 3.788048 4.888040 5.223900 5.623869 20 H 4.077143 4.290415 5.345161 5.831742 5.857682 21 H 4.316908 4.139675 5.559905 5.839696 6.366418 22 H 4.035234 4.292347 4.961818 5.122568 5.807977 6 7 8 9 10 6 H 0.000000 7 C 2.340023 0.000000 8 H 2.841532 1.111966 0.000000 9 C 4.236614 2.627921 3.442529 0.000000 10 C 3.127538 1.505639 2.137044 2.928905 0.000000 11 O 4.473805 3.260459 4.243618 1.205775 3.166792 12 O 5.410911 3.519535 4.033109 1.376612 3.822828 13 O 4.315295 2.434285 2.744428 3.285624 1.208478 14 O 2.841295 2.359303 3.120561 3.669297 1.370574 15 C 4.200427 3.716557 4.401213 4.568084 2.404168 16 H 4.258916 4.354665 5.035965 5.374467 3.240272 17 H 4.831062 4.046794 4.505191 5.067684 2.607398 18 H 4.758236 4.087549 4.906282 4.259258 2.792097 19 C 6.632374 4.773968 5.341723 2.411099 4.744536 20 H 6.810530 4.840674 5.385801 2.793237 4.484900 21 H 7.408549 5.477189 5.894116 3.249600 5.586710 22 H 6.775824 5.202411 5.925926 2.618063 5.170436 11 12 13 14 15 11 O 0.000000 12 O 2.262843 0.000000 13 O 3.548481 3.820275 0.000000 14 O 3.509558 4.801624 2.264258 0.000000 15 C 4.145468 5.599004 2.691386 1.455495 0.000000 16 H 4.878801 6.510001 3.707430 2.003485 1.094640 17 H 4.799372 5.917858 2.476228 2.106661 1.094912 18 H 3.611999 5.244877 2.926873 2.075877 1.095429 19 C 2.691305 1.453780 4.514574 5.608934 6.107564 20 H 2.901033 2.077588 4.020079 5.342831 5.622220 21 H 3.713918 2.003486 5.293202 6.560701 7.111164 22 H 2.497031 2.103213 5.099594 5.816774 6.263423 16 17 18 19 20 16 H 0.000000 17 H 1.817665 0.000000 18 H 1.814362 1.805432 0.000000 19 C 7.055508 6.393694 5.527183 0.000000 20 H 6.627302 5.778394 5.002296 1.094998 0.000000 21 H 8.081290 7.329161 6.573772 1.094776 1.814387 22 H 7.120719 6.700668 5.566398 1.095042 1.804023 21 22 21 H 0.000000 22 H 1.816796 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3200286 0.7372440 0.5827907 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0466937364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000273 0.000150 0.000153 Rot= 1.000000 0.000041 0.000006 -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) = -0.206745457672 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.49D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.82D-04 Max=3.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.57D-05 Max=7.06D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.21D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.41D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=8.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-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 -0.000007116 -0.000016020 0.000027019 2 1 0.000003671 -0.000002911 0.000003741 3 6 -0.000044730 -0.000008913 0.000007213 4 1 -0.000005608 0.000000383 0.000003964 5 6 -0.000042724 -0.000031862 -0.000061894 6 1 -0.000005811 -0.000003939 -0.000008594 7 6 0.000003827 -0.000045504 -0.000049412 8 1 0.000004400 -0.000005274 -0.000006383 9 6 -0.000044441 0.000005746 0.000045849 10 6 -0.000005725 -0.000082213 -0.000066725 11 8 -0.000075477 -0.000027342 0.000093100 12 8 -0.000074983 0.000105409 0.000034610 13 8 -0.000172116 -0.000067216 -0.000296117 14 8 0.000234849 0.000005671 0.000117832 15 6 0.000274554 0.000019405 0.000080175 16 1 0.000023859 0.000005530 0.000013343 17 1 0.000020147 0.000003546 0.000006710 18 1 0.000031692 -0.000001418 0.000004177 19 6 -0.000093317 0.000115247 0.000040799 20 1 -0.000010646 0.000009138 0.000002731 21 1 -0.000005498 0.000011846 0.000003940 22 1 -0.000008808 0.000010691 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296117 RMS 0.000074127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.021513079 at pt 190 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04454 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400140 1.428619 0.232389 2 1 0 -0.878266 2.069580 1.004474 3 6 0 0.337513 2.193437 -0.865950 4 1 0 -0.069384 2.826694 -1.617998 5 6 0 1.552063 1.754160 -0.500811 6 1 0 2.557611 1.867933 -0.832104 7 6 0 1.032369 0.916832 0.666114 8 1 0 1.335312 1.292951 1.667747 9 6 0 -1.368810 0.384045 -0.259339 10 6 0 1.254625 -0.571781 0.627240 11 8 0 -1.308657 -0.348025 -1.215557 12 8 0 -2.448800 0.390575 0.594237 13 8 0 0.827936 -1.394462 1.402800 14 8 0 2.076351 -0.898627 -0.419958 15 6 0 2.308978 -2.317561 -0.645688 16 1 0 3.170975 -2.314443 -1.320369 17 1 0 2.524298 -2.827147 0.299167 18 1 0 1.417470 -2.737293 -1.124219 19 6 0 -3.485368 -0.598410 0.347405 20 1 0 -3.120750 -1.573226 0.687742 21 1 0 -4.316015 -0.235881 0.961506 22 1 0 -3.740882 -0.626417 -0.717031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111553 0.000000 3 C 1.528210 2.234266 0.000000 4 H 2.342636 2.846906 1.064028 0.000000 5 C 2.110606 2.876087 1.342171 2.242215 0.000000 6 H 3.174024 3.901144 2.244088 2.904815 1.064812 7 C 1.581811 2.256954 2.111816 3.174681 1.527388 8 H 2.256203 2.437829 2.868117 3.888657 2.227630 9 C 1.507068 2.163073 2.559964 3.082369 3.235278 10 C 2.625977 3.415892 3.273705 4.282957 2.602108 11 O 2.465444 3.310376 3.048136 3.431704 3.621293 12 O 2.324969 2.335365 3.625741 4.060822 4.366394 13 O 3.293603 3.881930 4.273261 5.267690 3.749922 14 O 3.460439 4.423688 3.575378 4.462902 2.705308 15 C 4.705763 5.668207 4.927910 5.750247 4.144010 16 H 5.401337 6.404757 5.343781 6.084390 4.454894 17 H 5.164140 6.004401 5.598731 6.509118 4.751166 18 H 4.743302 5.736529 5.054217 5.780355 4.536508 19 C 3.693334 3.787730 4.886826 5.221407 5.624035 20 H 4.076781 4.289416 5.344277 5.829799 5.858271 21 H 4.316973 4.139459 5.558463 5.836701 6.366552 22 H 4.035485 4.292617 4.960551 5.120119 5.807682 6 7 8 9 10 6 H 0.000000 7 C 2.340003 0.000000 8 H 2.841456 1.111984 0.000000 9 C 4.236362 2.627924 3.442680 0.000000 10 C 3.127245 1.505615 2.136911 2.929511 0.000000 11 O 4.472754 3.258980 4.242265 1.205776 3.164867 12 O 5.411209 3.521455 4.035618 1.376594 3.826562 13 O 4.316224 2.434456 2.747693 3.278945 1.208454 14 O 2.838191 2.359097 3.116194 3.679698 1.370651 15 C 4.197015 3.716430 4.397250 4.579744 2.404112 16 H 4.255220 4.354411 5.031083 5.386768 3.240749 17 H 4.829561 4.046959 4.501323 5.077397 2.608903 18 H 4.753248 4.087325 4.903539 4.272484 2.789905 19 C 6.632623 4.775718 5.344110 2.411053 4.748321 20 H 6.811408 4.842442 5.388123 2.792340 4.488926 21 H 7.408766 5.479162 5.896915 3.249737 5.590760 22 H 6.775400 5.203714 5.927807 2.618634 5.173504 11 12 13 14 15 11 O 0.000000 12 O 2.262920 0.000000 13 O 3.537775 3.818001 0.000000 14 O 3.520571 4.813275 2.264252 0.000000 15 C 4.158257 5.613186 2.691078 1.455487 0.000000 16 H 4.893351 6.524163 3.708348 2.003367 1.094643 17 H 4.809571 5.930641 2.479563 2.106415 1.094894 18 H 3.626115 5.261624 2.921740 2.076247 1.095423 19 C 2.691396 1.453785 4.511336 5.622428 6.125043 20 H 2.899542 2.077685 4.016888 5.356485 5.640391 21 H 3.714349 2.003454 5.291246 6.573433 7.127903 22 H 2.498350 2.103134 5.094868 5.831171 6.282186 16 17 18 19 20 16 H 0.000000 17 H 1.817678 0.000000 18 H 1.814403 1.805317 0.000000 19 C 7.073411 6.409811 5.547821 0.000000 20 H 6.645879 5.795677 5.023314 1.095008 0.000000 21 H 8.098296 7.344606 6.593949 1.094771 1.814414 22 H 7.140534 6.717764 5.588398 1.095033 1.803995 21 22 21 H 0.000000 22 H 1.816807 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3239554 0.7353884 0.5813628 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9762399770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000268 0.000154 0.000153 Rot= 1.000000 0.000041 0.000007 -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) = -0.206774479894 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.49D-02 Max=1.00D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.81D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.55D-05 Max=7.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.40D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=8.94D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-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 -0.000006867 -0.000016355 0.000026091 2 1 0.000003557 -0.000002924 0.000003556 3 6 -0.000043248 -0.000009158 0.000007257 4 1 -0.000005411 0.000000281 0.000003873 5 6 -0.000041565 -0.000030519 -0.000059196 6 1 -0.000005661 -0.000003728 -0.000008206 7 6 0.000003647 -0.000044183 -0.000047512 8 1 0.000004188 -0.000005103 -0.000006178 9 6 -0.000043030 0.000004697 0.000044204 10 6 -0.000004295 -0.000080268 -0.000064402 11 8 -0.000073275 -0.000027655 0.000090494 12 8 -0.000072599 0.000101986 0.000032494 13 8 -0.000159611 -0.000063956 -0.000287050 14 8 0.000223876 0.000005906 0.000115096 15 6 0.000263232 0.000019379 0.000077540 16 1 0.000022689 0.000005427 0.000013506 17 1 0.000018898 0.000003362 0.000006309 18 1 0.000030931 -0.000000988 0.000003911 19 6 -0.000091092 0.000112722 0.000038319 20 1 -0.000010490 0.000008984 0.000002522 21 1 -0.000005327 0.000011597 0.000003667 22 1 -0.000008548 0.000010497 0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287050 RMS 0.000071281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 9 Maximum DWI gradient std dev = 0.022235008 at pt 190 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22173 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400522 1.427798 0.233654 2 1 0 -0.876680 2.068402 1.007243 3 6 0 0.335204 2.193067 -0.865685 4 1 0 -0.072930 2.827285 -1.616249 5 6 0 1.550255 1.752625 -0.503647 6 1 0 2.555169 1.865839 -0.837078 7 6 0 1.032565 0.914826 0.663846 8 1 0 1.337968 1.290220 1.665023 9 6 0 -1.370851 0.384327 -0.257169 10 6 0 1.254403 -0.573791 0.623728 11 8 0 -1.311317 -0.349136 -1.212357 12 8 0 -2.451512 0.394341 0.595500 13 8 0 0.821266 -1.398146 1.393877 14 8 0 2.085392 -0.898399 -0.416939 15 6 0 2.321915 -2.316799 -0.641924 16 1 0 3.186120 -2.311599 -1.313766 17 1 0 2.535403 -2.825594 0.303753 18 1 0 1.433073 -2.739043 -1.123182 19 6 0 -3.489876 -0.592904 0.349232 20 1 0 -3.126780 -1.568413 0.689241 21 1 0 -4.319541 -0.228963 0.963816 22 1 0 -3.745974 -0.620358 -0.715068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111548 0.000000 3 C 1.528226 2.234292 0.000000 4 H 2.342653 2.846862 1.064026 0.000000 5 C 2.110605 2.876198 1.342166 2.242211 0.000000 6 H 3.174028 3.901300 2.244135 2.904891 1.064823 7 C 1.581753 2.256961 2.111795 3.174657 1.527399 8 H 2.256123 2.437808 2.867953 3.888438 2.227558 9 C 1.507076 2.163111 2.559776 3.082165 3.235096 10 C 2.626269 3.416106 3.273955 4.283296 2.602059 11 O 2.465358 3.310593 3.048607 3.433130 3.620533 12 O 2.324979 2.334975 3.624398 4.058165 4.366600 13 O 3.290113 3.879364 4.270678 5.264477 3.749584 14 O 3.466155 4.427649 3.580739 4.469611 2.705886 15 C 4.711720 5.672808 4.933151 5.757273 4.144247 16 H 5.407550 6.409199 5.349814 6.092703 4.455363 17 H 5.168744 6.007363 5.603162 6.514972 4.752105 18 H 4.750330 5.743274 5.059380 5.787501 4.535707 19 C 3.693333 3.787391 4.885580 5.218844 5.624218 20 H 4.076435 4.288415 5.343394 5.827817 5.858919 21 H 4.317025 4.139211 5.556973 5.833618 6.366682 22 H 4.035724 4.292859 4.959239 5.117580 5.807391 6 7 8 9 10 6 H 0.000000 7 C 2.339984 0.000000 8 H 2.841378 1.112002 0.000000 9 C 4.236131 2.627947 3.442843 0.000000 10 C 3.126938 1.505590 2.136777 2.930176 0.000000 11 O 4.471763 3.257532 4.240933 1.205776 3.163004 12 O 5.411510 3.523402 4.038147 1.376580 3.830389 13 O 4.317081 2.434632 2.750966 3.272391 1.208429 14 O 2.835176 2.358882 3.111794 3.690058 1.370730 15 C 4.193680 3.716296 4.393261 4.591366 2.404065 16 H 4.251626 4.354143 5.026126 5.399111 3.241201 17 H 4.828192 4.047089 4.497425 5.086949 2.610357 18 H 4.748252 4.087130 4.900826 4.285722 2.787819 19 C 6.632897 4.777521 5.346545 2.411011 4.752252 20 H 6.812363 4.844303 5.390539 2.791447 4.493142 21 H 7.408985 5.481174 5.899747 3.249878 5.594946 22 H 6.774989 5.205058 5.929723 2.619212 5.176709 11 12 13 14 15 11 O 0.000000 12 O 2.262996 0.000000 13 O 3.527150 3.815953 0.000000 14 O 3.531574 4.824905 2.264247 0.000000 15 C 4.171027 5.627353 2.690791 1.455479 0.000000 16 H 4.908002 6.538371 3.709213 2.003256 1.094645 17 H 4.819615 5.943267 2.482790 2.106178 1.094877 18 H 3.640231 5.278443 2.916831 2.076601 1.095418 19 C 2.691487 1.453789 4.508397 5.635953 6.142566 20 H 2.898037 2.077782 4.014047 5.370222 5.658653 21 H 3.714779 2.003422 5.289597 6.586182 7.144676 22 H 2.499682 2.103054 5.090411 5.845598 6.300995 16 17 18 19 20 16 H 0.000000 17 H 1.817688 0.000000 18 H 1.814444 1.805206 0.000000 19 C 7.091431 6.425805 5.568603 0.000000 20 H 6.664613 5.812867 5.044552 1.095017 0.000000 21 H 8.115399 7.359921 6.614275 1.094765 1.814441 22 H 7.160493 6.734743 5.610517 1.095023 1.803966 21 22 21 H 0.000000 22 H 1.816817 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3279303 0.7335155 0.5799313 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9051516105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000264 0.000158 0.000153 Rot= 1.000000 0.000040 0.000008 -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) = -0.206802365963 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.49D-02 Max=9.94D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.80D-04 Max=3.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.54D-05 Max=7.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-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 -0.000006611 -0.000016609 0.000025173 2 1 0.000003449 -0.000002935 0.000003375 3 6 -0.000041751 -0.000009319 0.000007320 4 1 -0.000005208 0.000000188 0.000003791 5 6 -0.000040429 -0.000029209 -0.000056586 6 1 -0.000005518 -0.000003528 -0.000007830 7 6 0.000003474 -0.000042852 -0.000045669 8 1 0.000003979 -0.000004929 -0.000005983 9 6 -0.000041645 0.000003808 0.000042506 10 6 -0.000002921 -0.000078276 -0.000062053 11 8 -0.000071267 -0.000027419 0.000087431 12 8 -0.000070052 0.000098276 0.000030589 13 8 -0.000147347 -0.000060702 -0.000277552 14 8 0.000212882 0.000005963 0.000112141 15 6 0.000252016 0.000019201 0.000075015 16 1 0.000021483 0.000005312 0.000013639 17 1 0.000017710 0.000003206 0.000005901 18 1 0.000030184 -0.000000589 0.000003724 19 6 -0.000088698 0.000109983 0.000035873 20 1 -0.000010319 0.000008818 0.000002307 21 1 -0.000005141 0.000011322 0.000003400 22 1 -0.000008272 0.000010291 0.000003490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277552 RMS 0.000068408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 15 Maximum DWI gradient std dev = 0.023012312 at pt 190 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.39892 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400905 1.426932 0.234927 2 1 0 -0.875092 2.067170 1.010022 3 6 0 0.332875 2.192673 -0.865406 4 1 0 -0.076504 2.827851 -1.614477 5 6 0 1.548428 1.751092 -0.506472 6 1 0 2.552703 1.863775 -0.842036 7 6 0 1.032759 0.912801 0.661576 8 1 0 1.340612 1.287471 1.662296 9 6 0 -1.372904 0.384582 -0.254997 10 6 0 1.254237 -0.575810 0.620205 11 8 0 -1.314015 -0.350278 -1.209149 12 8 0 -2.454239 0.398122 0.596751 13 8 0 0.814780 -1.401844 1.384916 14 8 0 2.094394 -0.898159 -0.413887 15 6 0 2.334826 -2.316010 -0.638121 16 1 0 3.201353 -2.308725 -1.306949 17 1 0 2.546281 -2.824071 0.308389 18 1 0 1.448741 -2.740704 -1.122288 19 6 0 -3.494452 -0.587312 0.351012 20 1 0 -3.132947 -1.563541 0.690678 21 1 0 -4.323120 -0.221922 0.966071 22 1 0 -3.751117 -0.614173 -0.713157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111545 0.000000 3 C 1.528243 2.234315 0.000000 4 H 2.342670 2.846818 1.064025 0.000000 5 C 2.110604 2.876301 1.342161 2.242206 0.000000 6 H 3.174032 3.901444 2.244183 2.904967 1.064833 7 C 1.581693 2.256962 2.111773 3.174633 1.527410 8 H 2.256040 2.437773 2.867787 3.888217 2.227484 9 C 1.507083 2.163145 2.559585 3.081948 3.234929 10 C 2.626578 3.416335 3.274210 4.283642 2.602003 11 O 2.465279 3.310805 3.049099 3.434563 3.619819 12 O 2.324983 2.334570 3.623026 4.055457 4.366803 13 O 3.286691 3.876889 4.268107 5.261279 3.749212 14 O 3.471819 4.431540 3.586093 4.476311 2.706507 15 C 4.717632 5.677342 4.938389 5.764294 4.144522 16 H 5.413758 6.413597 5.355905 6.101092 4.455899 17 H 5.173232 6.010185 5.607556 6.520785 4.753086 18 H 4.757354 5.750009 5.064520 5.794603 4.534909 19 C 3.693329 3.787032 4.884303 5.216210 5.624415 20 H 4.076112 4.287418 5.342515 5.825796 5.859627 21 H 4.317066 4.138933 5.555436 5.830445 6.366808 22 H 4.035950 4.293072 4.957879 5.114947 5.807097 6 7 8 9 10 6 H 0.000000 7 C 2.339964 0.000000 8 H 2.841298 1.112021 0.000000 9 C 4.235920 2.627991 3.443021 0.000000 10 C 3.126618 1.505566 2.136640 2.930905 0.000000 11 O 4.470828 3.256122 4.239630 1.205775 3.161222 12 O 5.411812 3.525372 4.040695 1.376569 3.834305 13 O 4.317865 2.434813 2.754243 3.265975 1.208403 14 O 2.832249 2.358658 3.107362 3.700382 1.370810 15 C 4.190424 3.716155 4.389243 4.602960 2.404028 16 H 4.248135 4.353863 5.021096 5.411500 3.241632 17 H 4.826948 4.047185 4.493493 5.096358 2.611759 18 H 4.743258 4.086969 4.898142 4.298987 2.785836 19 C 6.633194 4.779375 5.349029 2.410972 4.756327 20 H 6.813392 4.846258 5.393054 2.790562 4.497551 21 H 7.409205 5.483225 5.902614 3.250020 5.599266 22 H 6.774584 5.206440 5.931672 2.619794 5.180049 11 12 13 14 15 11 O 0.000000 12 O 2.263071 0.000000 13 O 3.516637 3.814127 0.000000 14 O 3.542579 4.836507 2.264245 0.000000 15 C 4.183804 5.641504 2.690524 1.455469 0.000000 16 H 4.922766 6.552619 3.710028 2.003151 1.094648 17 H 4.829540 5.955743 2.485908 2.105949 1.094861 18 H 3.654381 5.295336 2.912135 2.076939 1.095413 19 C 2.691578 1.453792 4.505762 5.649504 6.160135 20 H 2.896526 2.077881 4.011565 5.384041 5.677011 21 H 3.715208 2.003389 5.288257 6.598945 7.161486 22 H 2.501023 2.102973 5.086232 5.860052 6.319856 16 17 18 19 20 16 H 0.000000 17 H 1.817696 0.000000 18 H 1.814484 1.805099 0.000000 19 C 7.109564 6.441689 5.589532 0.000000 20 H 6.683500 5.829983 5.066007 1.095026 0.000000 21 H 8.132592 7.375120 6.634749 1.094760 1.814468 22 H 7.180594 6.751624 5.632766 1.095014 1.803937 21 22 21 H 0.000000 22 H 1.816826 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3319505 0.7316247 0.5784960 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8332770632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000260 0.000161 0.000153 Rot= 1.000000 0.000040 0.000009 -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) = -0.206829107945 A.U. after 10 cycles NFock= 9 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=1.49D-02 Max=9.84D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.01D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.79D-04 Max=3.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.52D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.38D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.95D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-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 -0.000006353 -0.000016768 0.000024244 2 1 0.000003343 -0.000002944 0.000003191 3 6 -0.000040212 -0.000009415 0.000007377 4 1 -0.000005002 0.000000102 0.000003713 5 6 -0.000039285 -0.000027920 -0.000054039 6 1 -0.000005378 -0.000003338 -0.000007462 7 6 0.000003293 -0.000041497 -0.000043863 8 1 0.000003774 -0.000004753 -0.000005795 9 6 -0.000040253 0.000003053 0.000040738 10 6 -0.000001615 -0.000076250 -0.000059675 11 8 -0.000069399 -0.000026709 0.000083981 12 8 -0.000067357 0.000094312 0.000028879 13 8 -0.000135399 -0.000057441 -0.000267694 14 8 0.000201880 0.000005881 0.000109012 15 6 0.000240863 0.000018905 0.000072559 16 1 0.000020246 0.000005189 0.000013737 17 1 0.000016576 0.000003071 0.000005484 18 1 0.000029441 -0.000000217 0.000003603 19 6 -0.000086117 0.000107011 0.000033493 20 1 -0.000010127 0.000008638 0.000002087 21 1 -0.000004937 0.000011018 0.000003145 22 1 -0.000007981 0.000010074 0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267694 RMS 0.000065510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 19 Maximum DWI gradient std dev = 0.023865080 at pt 190 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57611 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001477 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428717 1.297517 0.035663 2 1 0 -0.664107 1.786609 0.988398 3 6 0 0.480596 1.847448 -0.899861 4 1 0 0.302800 2.006201 -1.951099 5 6 0 1.660838 1.975941 -0.168973 6 1 0 2.463905 2.682890 -0.288106 7 6 0 1.512348 1.058963 0.901579 8 1 0 1.810079 1.344531 1.916529 9 6 0 -1.419581 0.282168 -0.391665 10 6 0 1.385113 -0.411190 0.745046 11 8 0 -1.408647 -0.453156 -1.351356 12 8 0 -2.444204 0.271481 0.528484 13 8 0 0.948998 -1.205763 1.547875 14 8 0 1.932802 -0.804466 -0.455099 15 6 0 1.769107 -2.203961 -0.818623 16 1 0 2.562700 -2.357178 -1.556494 17 1 0 1.889883 -2.851150 0.056642 18 1 0 0.771728 -2.315252 -1.260965 19 6 0 -3.491843 -0.716020 0.334788 20 1 0 -3.117960 -1.685583 0.679577 21 1 0 -4.299621 -0.340294 0.971320 22 1 0 -3.785720 -0.762342 -0.719254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096505 0.000000 3 C 1.415795 2.208974 0.000000 4 H 2.232615 3.102221 1.077922 0.000000 5 C 2.206439 2.603982 1.394159 2.240793 0.000000 6 H 3.223561 3.495318 2.237347 2.809596 1.076516 7 C 2.138797 2.296511 2.220677 3.240068 1.417385 8 H 2.924393 2.679264 3.154759 4.203361 2.184095 9 C 1.481673 2.176846 2.513769 2.893220 3.522420 10 C 2.590924 3.014771 2.936889 3.779468 2.570963 11 O 2.439045 3.323452 3.010957 3.055680 4.089044 12 O 2.314695 2.382410 3.616393 4.087006 4.499222 13 O 3.232847 3.445202 3.941181 4.793444 3.684770 14 O 3.199368 3.942244 3.056037 3.576978 2.808291 15 C 4.221443 5.011038 4.252149 4.599785 4.231471 16 H 4.984008 5.836072 4.737637 4.929700 4.638372 17 H 4.752661 5.375857 4.997781 5.490329 4.837786 18 H 4.021742 4.893517 4.188463 4.401265 4.516337 19 C 3.677846 3.832290 4.886307 5.199527 5.835285 20 H 4.067621 4.262966 5.284556 5.679025 6.079778 21 H 4.306017 4.212003 5.580144 5.935390 6.495559 22 H 4.010285 4.376949 5.004505 5.089034 6.120947 6 7 8 9 10 6 H 0.000000 7 C 2.226646 0.000000 8 H 2.660660 1.095590 0.000000 9 C 4.566799 3.297286 4.109389 0.000000 10 C 3.435772 1.483927 2.153027 3.104701 0.000000 11 O 5.095287 3.986782 4.926556 1.209060 3.493102 12 O 5.529127 4.051374 4.601851 1.377186 3.895717 13 O 4.559320 2.421579 2.716868 3.403810 1.210817 14 O 3.531517 2.343016 3.202791 3.524666 1.376582 15 C 4.964424 3.697524 4.480461 4.065816 2.409676 16 H 5.198159 4.337670 5.131372 4.917472 3.235841 17 H 5.574402 4.018138 4.590130 4.579433 2.584975 18 H 5.365757 4.075590 4.956678 3.507720 2.832979 19 C 6.885602 5.339826 5.904079 2.412132 4.903665 20 H 7.153823 5.387167 5.915845 2.811422 4.680388 21 H 7.514725 5.978442 6.407846 3.246509 5.689678 22 H 7.149358 5.832132 6.534465 2.607092 5.385628 11 12 13 14 15 11 O 0.000000 12 O 2.265232 0.000000 13 O 3.811883 3.838649 0.000000 14 O 3.477352 4.613381 2.267337 0.000000 15 C 3.667048 5.068974 2.696162 1.455174 0.000000 16 H 4.408966 6.027111 3.683327 2.005183 1.094404 17 H 4.314294 5.362627 2.411709 2.110127 1.095230 18 H 2.868729 4.498392 3.025223 2.068813 1.096731 19 C 2.692932 1.452661 4.629524 5.482565 5.587657 20 H 2.926656 2.075301 4.186206 5.251101 5.137776 21 H 3.710161 2.003234 5.350650 6.410400 6.595954 22 H 2.479037 2.103640 5.268211 5.724775 5.739707 16 17 18 19 20 16 H 0.000000 17 H 1.816287 0.000000 18 H 1.815676 1.809295 0.000000 19 C 6.551934 5.796475 4.825143 0.000000 20 H 6.141739 5.179295 4.392250 1.094860 0.000000 21 H 7.586114 6.741736 5.882358 1.094920 1.814177 22 H 6.599008 6.097344 4.845132 1.095223 1.804162 21 22 21 H 0.000000 22 H 1.816661 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843417 0.7332525 0.6103079 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7627049492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.010383 -0.002827 -0.001953 Rot= 0.999994 -0.003316 0.000079 0.000258 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150865454506 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=1.51D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=6.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=5.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=7.26D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.24D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.72D-07 Max=4.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.51D-08 Max=9.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.11D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=2.05D-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 -0.003006024 0.001482617 -0.003106608 2 1 0.000472756 -0.000703668 0.000077822 3 6 -0.001599163 -0.002050671 0.000362335 4 1 0.000259362 -0.000510598 -0.000036330 5 6 0.000045078 -0.000044648 0.002870269 6 1 -0.000453523 0.000425365 0.000312960 7 6 0.006700668 0.000311556 0.000485051 8 1 0.001051117 -0.000209111 -0.000116243 9 6 -0.001573523 0.000770532 -0.001091295 10 6 -0.000433042 0.000619208 0.000281713 11 8 -0.000295678 -0.000478622 -0.000276499 12 8 -0.000432196 -0.000145908 -0.000009652 13 8 -0.000234269 0.000373853 -0.000088724 14 8 -0.000249865 0.000226533 0.000103467 15 6 -0.000069839 0.000127016 0.000081064 16 1 -0.000002025 0.000014332 0.000009614 17 1 -0.000003178 0.000013983 0.000007811 18 1 -0.000005757 0.000001274 0.000004249 19 6 -0.000134497 -0.000170298 0.000106632 20 1 -0.000006646 -0.000013432 0.000004901 21 1 -0.000015301 -0.000021305 0.000008070 22 1 -0.000014454 -0.000018008 0.000009392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700668 RMS 0.001166976 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 = 0.000000480 at pt 1 Maximum DWI gradient std dev = 0.021190599 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17722 NET REACTION COORDINATE UP TO THIS POINT = 0.17722 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436178 1.300969 0.027520 2 1 0 -0.650976 1.768628 0.995876 3 6 0 0.476838 1.842367 -0.898743 4 1 0 0.310231 1.991153 -1.953809 5 6 0 1.660627 1.975780 -0.162024 6 1 0 2.452065 2.697135 -0.278855 7 6 0 1.529031 1.059646 0.902748 8 1 0 1.841729 1.338788 1.914797 9 6 0 -1.423489 0.284105 -0.394389 10 6 0 1.384047 -0.409699 0.745702 11 8 0 -1.409200 -0.454056 -1.351881 12 8 0 -2.445020 0.271207 0.528463 13 8 0 0.948551 -1.205082 1.547743 14 8 0 1.932339 -0.804052 -0.454903 15 6 0 1.768933 -2.203634 -0.818420 16 1 0 2.562627 -2.356741 -1.556194 17 1 0 1.889777 -2.850742 0.056873 18 1 0 0.771598 -2.315202 -1.260802 19 6 0 -3.492183 -0.716445 0.335058 20 1 0 -3.118135 -1.685981 0.679727 21 1 0 -4.300078 -0.340941 0.971571 22 1 0 -3.786156 -0.762886 -0.718983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096612 0.000000 3 C 1.408784 2.206124 0.000000 4 H 2.226913 3.110318 1.078452 0.000000 5 C 2.210857 2.593675 1.400681 2.243724 0.000000 6 H 3.222591 3.480794 2.239734 2.809151 1.077207 7 C 2.164789 2.294289 2.228257 3.242390 1.410801 8 H 2.958396 2.691237 3.167416 4.211553 2.179850 9 C 1.478784 2.175643 2.508744 2.889911 3.525270 10 C 2.599114 2.991491 2.932409 3.768889 2.567289 11 O 2.435083 3.320722 3.005999 3.049230 4.091906 12 O 2.312315 2.383137 3.611470 4.087945 4.498742 13 O 3.241735 3.421403 3.936337 4.783747 3.680793 14 O 3.205265 3.923897 3.052705 3.562460 2.808394 15 C 4.226154 4.992645 4.248068 4.584011 4.232032 16 H 4.987968 5.818847 4.734476 4.912796 4.639833 17 H 4.758953 5.354973 4.993482 5.475559 4.836914 18 H 4.024325 4.877908 4.183700 4.386093 4.517767 19 C 3.674738 3.832065 4.880872 5.198879 5.834947 20 H 4.066956 4.256894 5.278696 5.675430 6.078947 21 H 4.303117 4.215070 5.575287 5.937293 6.494785 22 H 4.004886 4.379345 4.999277 5.088212 6.121923 6 7 8 9 10 6 H 0.000000 7 C 2.220258 0.000000 8 H 2.651364 1.095419 0.000000 9 C 4.566835 3.316837 4.135982 0.000000 10 C 3.441336 1.484810 2.152548 3.108606 0.000000 11 O 5.098112 4.000981 4.945100 1.209081 3.493430 12 O 5.524340 4.068761 4.630105 1.376717 3.895200 13 O 4.563366 2.425277 2.720987 3.408244 1.210604 14 O 3.543926 2.340779 3.196162 3.528361 1.377530 15 C 4.977482 3.697157 4.474878 4.069423 2.410979 16 H 5.213969 4.334330 5.120977 4.920668 3.237089 17 H 5.586395 4.017060 4.583268 4.583517 2.586298 18 H 5.376961 4.079737 4.957948 3.510766 2.834095 19 C 6.882114 5.356245 5.930444 2.410951 4.903095 20 H 7.152461 5.402255 5.939265 2.811901 4.680052 21 H 7.508987 5.995406 6.436843 3.245195 5.689026 22 H 7.147087 5.848320 6.559491 2.604562 5.385262 11 12 13 14 15 11 O 0.000000 12 O 2.265971 0.000000 13 O 3.811935 3.838579 0.000000 14 O 3.477492 4.613509 2.266992 0.000000 15 C 3.666897 5.069155 2.696082 1.455224 0.000000 16 H 4.408782 6.027307 3.683202 2.005230 1.094395 17 H 4.314155 5.362781 2.411803 2.110134 1.095212 18 H 2.868456 4.498624 3.025162 2.068905 1.096734 19 C 2.693219 1.452381 4.629200 5.482441 5.587628 20 H 2.926692 2.075222 4.186006 5.250949 5.137688 21 H 3.710579 2.003074 5.350403 6.410329 6.595952 22 H 2.479084 2.103358 5.267925 5.724738 5.739744 16 17 18 19 20 16 H 0.000000 17 H 1.816245 0.000000 18 H 1.815700 1.809252 0.000000 19 C 6.551956 5.796387 4.825207 0.000000 20 H 6.141686 5.179169 4.392219 1.094856 0.000000 21 H 7.586155 6.741666 5.882439 1.094918 1.814193 22 H 6.599117 6.097320 4.845243 1.095253 1.804092 21 22 21 H 0.000000 22 H 1.816625 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849881 0.7323081 0.6098289 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7074444975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000407 -0.000264 0.000143 Rot= 1.000000 -0.000037 -0.000032 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151681868951 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.51D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=6.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=2.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.48D-05 Max=4.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.92D-06 Max=6.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.45D-07 Max=3.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=6.11D-08 Max=1.11D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.93D-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 -0.005752652 0.002718682 -0.006041571 2 1 0.000854039 -0.001245257 0.000292477 3 6 -0.002878550 -0.003893032 0.000757227 4 1 0.000497348 -0.000977736 -0.000115647 5 6 -0.000083297 -0.000039458 0.005391986 6 1 -0.000837981 0.000871762 0.000608192 7 6 0.012865999 0.000483785 0.000910337 8 1 0.002055767 -0.000396989 -0.000186259 9 6 -0.003073928 0.001496357 -0.002131503 10 6 -0.000737321 0.001157121 0.000550982 11 8 -0.000583938 -0.000930316 -0.000539527 12 8 -0.000854592 -0.000283911 -0.000021015 13 8 -0.000478511 0.000729533 -0.000149399 14 8 -0.000493145 0.000435535 0.000215348 15 6 -0.000138055 0.000256157 0.000158794 16 1 -0.000004624 0.000028972 0.000019608 17 1 -0.000006979 0.000026878 0.000015236 18 1 -0.000008549 0.000002384 0.000010648 19 6 -0.000269832 -0.000335292 0.000209310 20 1 -0.000011335 -0.000025805 0.000010826 21 1 -0.000030548 -0.000042272 0.000016213 22 1 -0.000029316 -0.000037097 0.000017738 ------------------------------------------------------------------- Cartesian Forces: Max 0.012865999 RMS 0.002232164 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 = 0.000001557 at pt 18 Maximum DWI gradient std dev = 0.011335336 at pt 15 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35438 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443586 1.304407 0.019535 2 1 0 -0.638350 1.750602 1.002448 3 6 0 0.473158 1.837307 -0.897694 4 1 0 0.317825 1.976143 -1.956328 5 6 0 1.660417 1.975712 -0.155027 6 1 0 2.439832 2.711392 -0.269455 7 6 0 1.545726 1.060222 0.903838 8 1 0 1.873913 1.332798 1.912589 9 6 0 -1.427506 0.286054 -0.397177 10 6 0 1.383160 -0.408227 0.746436 11 8 0 -1.409782 -0.454970 -1.352418 12 8 0 -2.445871 0.270929 0.528438 13 8 0 0.948069 -1.204361 1.547604 14 8 0 1.931852 -0.803626 -0.454688 15 6 0 1.768751 -2.203294 -0.818210 16 1 0 2.562549 -2.356280 -1.555883 17 1 0 1.889664 -2.850324 0.057109 18 1 0 0.771464 -2.315154 -1.260631 19 6 0 -3.492545 -0.716890 0.335334 20 1 0 -3.118309 -1.686385 0.679902 21 1 0 -4.300560 -0.341611 0.971827 22 1 0 -3.786627 -0.763477 -0.718702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096878 0.000000 3 C 1.402039 2.203068 0.000000 4 H 2.221489 3.117611 1.078939 0.000000 5 C 2.215389 2.583554 1.407229 2.246605 0.000000 6 H 3.221369 3.466419 2.241989 2.808744 1.077872 7 C 2.190657 2.292714 2.236019 3.244565 1.404447 8 H 2.992534 2.704512 3.180304 4.219458 2.175766 9 C 1.476073 2.174078 2.503883 2.886786 3.528292 10 C 2.607394 2.968601 2.928087 3.758337 2.563722 11 O 2.431295 3.317385 3.001128 3.042967 4.094884 12 O 2.310023 2.383537 3.606678 4.088990 4.498334 13 O 3.250479 3.397900 3.931510 4.773925 3.676854 14 O 3.211136 3.905543 3.049356 3.547834 2.808593 15 C 4.230864 4.974155 4.243976 4.568172 4.232686 16 H 4.991936 5.801491 4.731273 4.895818 4.641379 17 H 4.765213 5.334139 4.989190 5.460713 4.836132 18 H 4.026958 4.862044 4.178952 4.370928 4.519305 19 C 3.671719 3.831447 4.875560 5.198371 5.834687 20 H 4.066334 4.250543 5.272936 5.671935 6.078181 21 H 4.300289 4.217828 5.570564 5.939323 6.494076 22 H 3.999633 4.381164 4.994186 5.087610 6.123004 6 7 8 9 10 6 H 0.000000 7 C 2.214138 0.000000 8 H 2.642367 1.095255 0.000000 9 C 4.566714 3.336478 4.162939 0.000000 10 C 3.446827 1.485782 2.152190 3.112832 0.000000 11 O 5.100802 4.015161 4.963772 1.209097 3.493980 12 O 5.519292 4.086167 4.658753 1.376248 3.894901 13 O 4.567295 2.428984 2.725358 3.412751 1.210374 14 O 3.556362 2.338507 3.189305 3.532138 1.378441 15 C 4.990553 3.696718 4.469034 4.073104 2.412272 16 H 5.229843 4.330894 5.110168 4.923929 3.238293 17 H 5.598393 4.015920 4.576195 4.587686 2.587576 18 H 5.388139 4.083818 4.959059 3.513873 2.835287 19 C 6.878371 5.372662 5.957166 2.409742 4.902732 20 H 7.150850 5.417308 5.962991 2.812371 4.679887 21 H 7.502965 6.012389 6.466282 3.243852 5.688578 22 H 7.144602 5.864513 6.584814 2.601989 5.385122 11 12 13 14 15 11 O 0.000000 12 O 2.266722 0.000000 13 O 3.811977 3.838490 0.000000 14 O 3.477642 4.613639 2.266626 0.000000 15 C 3.666754 5.069346 2.696008 1.455273 0.000000 16 H 4.408604 6.027512 3.683083 2.005279 1.094387 17 H 4.314027 5.362950 2.411923 2.110139 1.095194 18 H 2.868195 4.498870 3.025100 2.068999 1.096736 19 C 2.693513 1.452102 4.628853 5.482312 5.587602 20 H 2.926734 2.075137 4.185771 5.250779 5.137595 21 H 3.711006 2.002915 5.350137 6.410254 6.595956 22 H 2.479147 2.103089 5.267625 5.724711 5.739791 16 17 18 19 20 16 H 0.000000 17 H 1.816204 0.000000 18 H 1.815723 1.809203 0.000000 19 C 6.551982 5.796303 4.825280 0.000000 20 H 6.141632 5.179037 4.392192 1.094853 0.000000 21 H 7.586204 6.741604 5.882531 1.094918 1.814210 22 H 6.599238 6.097302 4.845367 1.095283 1.804024 21 22 21 H 0.000000 22 H 1.816586 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856320 0.7313389 0.6093280 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6498716253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000404 -0.000267 0.000133 Rot= 1.000000 -0.000036 -0.000033 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152974574111 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=1.99D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.44D-05 Max=4.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.98D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.22D-06 Max=1.18D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.46D-07 Max=2.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.54D-08 Max=1.17D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.20D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008062448 0.003769916 -0.008415443 2 1 0.001134465 -0.001702318 0.000413518 3 6 -0.003892506 -0.005476334 0.001032206 4 1 0.000712051 -0.001372147 -0.000172507 5 6 -0.000213207 0.000056854 0.007621245 6 1 -0.001190037 0.001254728 0.000870979 7 6 0.018205510 0.000526128 0.001193884 8 1 0.002959707 -0.000576093 -0.000279677 9 6 -0.004459646 0.002123926 -0.003087347 10 6 -0.000824890 0.001608546 0.000853632 11 8 -0.000875391 -0.001340752 -0.000785076 12 8 -0.001266719 -0.000405476 -0.000040989 13 8 -0.000735996 0.001092094 -0.000210772 14 8 -0.000736446 0.000630883 0.000331373 15 6 -0.000206658 0.000381403 0.000234718 16 1 -0.000007341 0.000043380 0.000028555 17 1 -0.000010504 0.000039147 0.000021835 18 1 -0.000012614 0.000004395 0.000015616 19 6 -0.000409833 -0.000501266 0.000306422 20 1 -0.000016120 -0.000037778 0.000016927 21 1 -0.000045636 -0.000062783 0.000024371 22 1 -0.000045740 -0.000056454 0.000026529 ------------------------------------------------------------------- Cartesian Forces: Max 0.018205510 RMS 0.003147138 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 = 0.000001954 at pt 14 Maximum DWI gradient std dev = 0.006652201 at pt 16 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450939 1.307809 0.011756 2 1 0 -0.626454 1.732775 1.008036 3 6 0 0.469639 1.832267 -0.896718 4 1 0 0.325606 1.961226 -1.958645 5 6 0 1.660154 1.975780 -0.148001 6 1 0 2.427204 2.725643 -0.259916 7 6 0 1.562477 1.060647 0.904855 8 1 0 1.906734 1.326534 1.909866 9 6 0 -1.431654 0.288013 -0.400049 10 6 0 1.382504 -0.406775 0.747254 11 8 0 -1.410408 -0.455908 -1.352975 12 8 0 -2.446772 0.270646 0.528403 13 8 0 0.947539 -1.203583 1.547459 14 8 0 1.931331 -0.803187 -0.454454 15 6 0 1.768554 -2.202933 -0.817989 16 1 0 2.562462 -2.355789 -1.555564 17 1 0 1.889543 -2.849889 0.057351 18 1 0 0.771320 -2.315097 -1.260455 19 6 0 -3.492940 -0.717365 0.335622 20 1 0 -3.118486 -1.686807 0.680098 21 1 0 -4.301076 -0.342322 0.972104 22 1 0 -3.787157 -0.764122 -0.718400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097258 0.000000 3 C 1.395651 2.199864 0.000000 4 H 2.216406 3.124068 1.079382 0.000000 5 C 2.220005 2.573723 1.413683 2.249369 0.000000 6 H 3.219902 3.452292 2.244037 2.808332 1.078511 7 C 2.216430 2.292122 2.243960 3.246618 1.398398 8 H 3.026846 2.719444 3.193418 4.227077 2.171898 9 C 1.473556 2.172185 2.499263 2.883891 3.531482 10 C 2.615773 2.946455 2.923914 3.747846 2.560301 11 O 2.427708 3.313501 2.996413 3.036959 4.097977 12 O 2.307808 2.383574 3.602094 4.090177 4.497982 13 O 3.259020 3.375001 3.926674 4.763988 3.672976 14 O 3.216965 3.887448 3.045941 3.533118 2.808933 15 C 4.235556 4.955828 4.239837 4.552298 4.233471 16 H 4.995901 5.784254 4.727981 4.878793 4.643047 17 H 4.771413 5.313648 4.984873 5.445821 4.835480 18 H 4.029625 4.846142 4.174200 4.355809 4.520973 19 C 3.668785 3.830413 4.870453 5.198058 5.834492 20 H 4.065736 4.243973 5.267340 5.668587 6.077474 21 H 4.297529 4.220209 5.566062 5.941532 6.493419 22 H 3.994543 4.382364 4.989323 5.087293 6.124182 6 7 8 9 10 6 H 0.000000 7 C 2.208316 0.000000 8 H 2.633695 1.095105 0.000000 9 C 4.566450 3.356272 4.190355 0.000000 10 C 3.452222 1.486794 2.151940 3.117455 0.000000 11 O 5.103363 4.029365 4.982636 1.209106 3.494815 12 O 5.513991 4.103644 4.687894 1.375786 3.894887 13 O 4.571087 2.432658 2.729997 3.417339 1.210134 14 O 3.568806 2.336162 3.182189 3.536008 1.379296 15 C 5.003612 3.696163 4.462895 4.076865 2.413546 16 H 5.245756 4.327317 5.098891 4.927258 3.239433 17 H 5.610374 4.014664 4.568875 4.591949 2.588795 18 H 5.399268 4.087804 4.959998 3.517041 2.836571 19 C 6.874378 5.389118 5.984333 2.408505 4.902638 20 H 7.148988 5.432351 5.987102 2.812834 4.679947 21 H 7.496668 6.029436 6.496259 3.242484 5.688391 22 H 7.141915 5.880759 6.610523 2.599370 5.385279 11 12 13 14 15 11 O 0.000000 12 O 2.267490 0.000000 13 O 3.812013 3.838381 0.000000 14 O 3.477810 4.613774 2.266235 0.000000 15 C 3.666621 5.069550 2.695944 1.455316 0.000000 16 H 4.408434 6.027728 3.682976 2.005328 1.094381 17 H 4.313912 5.363139 2.412078 2.110137 1.095175 18 H 2.867940 4.499132 3.025045 2.069090 1.096737 19 C 2.693818 1.451826 4.628477 5.482180 5.587580 20 H 2.926778 2.075050 4.185496 5.250586 5.137491 21 H 3.711449 2.002759 5.349837 6.410177 6.595962 22 H 2.479237 2.102830 5.267313 5.724710 5.739863 16 17 18 19 20 16 H 0.000000 17 H 1.816163 0.000000 18 H 1.815746 1.809153 0.000000 19 C 6.552015 5.796224 4.825362 0.000000 20 H 6.141570 5.178893 4.392161 1.094850 0.000000 21 H 7.586258 6.741545 5.882632 1.094921 1.814229 22 H 6.599387 6.097306 4.845519 1.095313 1.803958 21 22 21 H 0.000000 22 H 1.816543 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862707 0.7303387 0.6088009 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5889841386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000400 -0.000267 0.000121 Rot= 1.000000 -0.000035 -0.000033 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154664440515 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=1.90D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.42D-05 Max=4.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.07D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.28D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.58D-07 Max=2.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=6.60D-08 Max=1.09D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.16D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-09 Max=1.48D-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 -0.009876952 0.004559796 -0.010143702 2 1 0.001300916 -0.002039816 0.000450138 3 6 -0.004528996 -0.006733826 0.001210243 4 1 0.000897896 -0.001679332 -0.000205095 5 6 -0.000390396 0.000262508 0.009420364 6 1 -0.001497423 0.001561438 0.001088461 7 6 0.022581239 0.000425651 0.001382010 8 1 0.003732374 -0.000738515 -0.000390618 9 6 -0.005695540 0.002636019 -0.003937869 10 6 -0.000683128 0.001958819 0.001165254 11 8 -0.001174736 -0.001706162 -0.001017262 12 8 -0.001668148 -0.000511508 -0.000074202 13 8 -0.001005099 0.001461964 -0.000267609 14 8 -0.000971385 0.000801999 0.000441801 15 6 -0.000277656 0.000500753 0.000304730 16 1 -0.000010459 0.000057345 0.000036592 17 1 -0.000014291 0.000050491 0.000027747 18 1 -0.000016892 0.000006567 0.000019935 19 6 -0.000556533 -0.000665767 0.000397596 20 1 -0.000020147 -0.000048885 0.000023364 21 1 -0.000060726 -0.000083096 0.000032740 22 1 -0.000063917 -0.000076444 0.000035382 ------------------------------------------------------------------- Cartesian Forces: Max 0.022581239 RMS 0.003882844 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 = 0.000002097 at pt 19 Maximum DWI gradient std dev = 0.004888457 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.70873 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458233 1.311141 0.004219 2 1 0 -0.615465 1.715377 1.012612 3 6 0 0.466354 1.827252 -0.895800 4 1 0 0.333595 1.946456 -1.960740 5 6 0 1.659796 1.976016 -0.140973 6 1 0 2.414181 2.739868 -0.250266 7 6 0 1.579319 1.060893 0.905815 8 1 0 1.940260 1.319985 1.906592 9 6 0 -1.435958 0.289982 -0.403025 10 6 0 1.382124 -0.405341 0.748163 11 8 0 -1.411096 -0.456879 -1.353563 12 8 0 -2.447739 0.270356 0.528352 13 8 0 0.946949 -1.202730 1.547308 14 8 0 1.930773 -0.802734 -0.454203 15 6 0 1.768338 -2.202549 -0.817756 16 1 0 2.562361 -2.355263 -1.555232 17 1 0 1.889408 -2.849432 0.057601 18 1 0 0.771161 -2.315031 -1.260273 19 6 0 -3.493377 -0.717881 0.335927 20 1 0 -3.118665 -1.687252 0.680318 21 1 0 -4.301636 -0.343090 0.972407 22 1 0 -3.787761 -0.764834 -0.718071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097718 0.000000 3 C 1.389700 2.196561 0.000000 4 H 2.211715 3.129685 1.079783 0.000000 5 C 2.224677 2.564274 1.419929 2.251941 0.000000 6 H 3.218197 3.438487 2.245799 2.807857 1.079126 7 C 2.242123 2.292777 2.252068 3.248567 1.392727 8 H 3.061351 2.736286 3.206730 4.234394 2.168307 9 C 1.471244 2.170020 2.494958 2.881267 3.534838 10 C 2.624248 2.925361 2.919884 3.737448 2.557054 11 O 2.424337 3.309155 2.991926 3.031275 4.101186 12 O 2.305662 2.383238 3.597787 4.091541 4.497679 13 O 3.267293 3.352967 3.921803 4.753943 3.669178 14 O 3.222727 3.869852 3.042427 3.518335 2.809447 15 C 4.240198 4.937905 4.235629 4.536424 4.234409 16 H 4.999839 5.767365 4.724566 4.861751 4.644860 17 H 4.777514 5.293762 4.980506 5.430912 4.834987 18 H 4.032303 4.830416 4.169443 4.340782 4.522785 19 C 3.665932 3.828972 4.865626 5.197988 5.834356 20 H 4.065140 4.237253 5.261962 5.665432 6.076820 21 H 4.294836 4.222175 5.561862 5.943967 6.492807 22 H 3.989628 4.382942 4.984776 5.087327 6.125454 6 7 8 9 10 6 H 0.000000 7 C 2.202833 0.000000 8 H 2.625396 1.094971 0.000000 9 C 4.566054 3.376279 4.218304 0.000000 10 C 3.457506 1.487812 2.151796 3.122546 0.000000 11 O 5.105801 4.043637 5.001744 1.209108 3.495995 12 O 5.508448 4.121240 4.717605 1.375336 3.895219 13 O 4.574727 2.436267 2.734930 3.422022 1.209892 14 O 3.581244 2.333726 3.174804 3.539990 1.380080 15 C 5.016637 3.695468 4.456442 4.080714 2.414792 16 H 5.261678 4.323568 5.087109 4.930664 3.240490 17 H 5.622317 4.013262 4.561293 4.596320 2.589941 18 H 5.410327 4.091689 4.960763 3.520275 2.837958 19 C 6.870145 5.405650 6.012013 2.407241 4.902869 20 H 7.146871 5.447403 6.011651 2.813288 4.680278 21 H 7.490111 6.046589 6.526851 3.241097 5.688523 22 H 7.139038 5.897104 6.636682 2.596704 5.385795 11 12 13 14 15 11 O 0.000000 12 O 2.268282 0.000000 13 O 3.812050 3.838250 0.000000 14 O 3.478010 4.613925 2.265823 0.000000 15 C 3.666504 5.069770 2.695895 1.455348 0.000000 16 H 4.408275 6.027959 3.682885 2.005371 1.094378 17 H 4.313818 5.363350 2.412278 2.110125 1.095156 18 H 2.867695 4.499413 3.025000 2.069176 1.096739 19 C 2.694140 1.451551 4.628069 5.482053 5.587564 20 H 2.926821 2.074961 4.185171 5.250365 5.137369 21 H 3.711915 2.002608 5.349499 6.410103 6.595973 22 H 2.479360 2.102582 5.266989 5.724745 5.739965 16 17 18 19 20 16 H 0.000000 17 H 1.816122 0.000000 18 H 1.815769 1.809103 0.000000 19 C 6.552058 5.796150 4.825456 0.000000 20 H 6.141496 5.178729 4.392123 1.094849 0.000000 21 H 7.586320 6.741487 5.882745 1.094924 1.814251 22 H 6.599572 6.097333 4.845706 1.095344 1.803894 21 22 21 H 0.000000 22 H 1.816495 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2869022 0.7293014 0.6082435 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5238083495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000394 -0.000265 0.000109 Rot= 1.000000 -0.000033 -0.000033 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156663916637 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.51D-04 Max=1.82D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.41D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.13D-06 Max=5.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.29D-06 Max=1.40D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.60D-07 Max=2.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=6.32D-08 Max=9.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.51D-09 Max=9.03D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011182683 0.005064857 -0.011230854 2 1 0.001354728 -0.002243557 0.000417862 3 6 -0.004764242 -0.007653041 0.001321693 4 1 0.001051328 -0.001895217 -0.000214796 5 6 -0.000633458 0.000565168 0.010751226 6 1 -0.001750730 0.001787241 0.001255630 7 6 0.025962333 0.000199181 0.001489966 8 1 0.004358507 -0.000878420 -0.000512645 9 6 -0.006755816 0.003026054 -0.004671279 10 6 -0.000325573 0.002207836 0.001468591 11 8 -0.001485997 -0.002023483 -0.001238718 12 8 -0.002058462 -0.000601974 -0.000125012 13 8 -0.001280569 0.001838092 -0.000315847 14 8 -0.001189628 0.000942844 0.000538190 15 6 -0.000351545 0.000611863 0.000367089 16 1 -0.000014081 0.000070436 0.000043536 17 1 -0.000018526 0.000060801 0.000032953 18 1 -0.000021495 0.000008849 0.000023658 19 6 -0.000711093 -0.000828072 0.000482986 20 1 -0.000023296 -0.000059015 0.000030121 21 1 -0.000075903 -0.000103312 0.000041365 22 1 -0.000083799 -0.000097132 0.000044284 ------------------------------------------------------------------- Cartesian Forces: Max 0.025962333 RMS 0.004434967 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 = 0.000002032 at pt 29 Maximum DWI gradient std dev = 0.003933187 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.88590 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465456 1.314371 -0.003043 2 1 0 -0.605537 1.698639 1.016174 3 6 0 0.463366 1.822270 -0.894921 4 1 0 0.341804 1.931890 -1.962594 5 6 0 1.659309 1.976441 -0.133961 6 1 0 2.400777 2.754035 -0.240530 7 6 0 1.596271 1.060943 0.906721 8 1 0 1.974520 1.313150 1.902721 9 6 0 -1.440432 0.291958 -0.406121 10 6 0 1.382064 -0.403926 0.749164 11 8 0 -1.411863 -0.457888 -1.354194 12 8 0 -2.448788 0.270057 0.528277 13 8 0 0.946290 -1.201786 1.547152 14 8 0 1.930174 -0.802269 -0.453936 15 6 0 1.768096 -2.202137 -0.817511 16 1 0 2.562241 -2.354696 -1.554886 17 1 0 1.889253 -2.848950 0.057863 18 1 0 0.770982 -2.314954 -1.260085 19 6 0 -3.493869 -0.718445 0.336252 20 1 0 -3.118847 -1.687722 0.680567 21 1 0 -4.302253 -0.343930 0.972746 22 1 0 -3.788459 -0.765631 -0.717709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098220 0.000000 3 C 1.384239 2.193199 0.000000 4 H 2.207450 3.134472 1.080148 0.000000 5 C 2.229372 2.555291 1.425871 2.254263 0.000000 6 H 3.216259 3.425068 2.247215 2.807276 1.079715 7 C 2.267734 2.294907 2.260312 3.250416 1.387490 8 H 3.096033 2.755225 3.220185 4.241375 2.165037 9 C 1.469142 2.167653 2.491028 2.878949 3.538353 10 C 2.632811 2.905621 2.915986 3.727172 2.554001 11 O 2.421198 3.304454 2.987731 3.025977 4.104513 12 O 2.303584 2.382533 3.593814 4.093108 4.497418 13 O 3.275237 3.332052 3.916867 4.743800 3.665468 14 O 3.228392 3.852998 3.038782 3.503512 2.810156 15 C 4.244755 4.920629 4.231332 4.520587 4.235515 16 H 5.003721 5.751061 4.721004 4.844728 4.646834 17 H 4.783472 5.274742 4.976067 5.416020 4.834673 18 H 4.034964 4.815089 4.164684 4.325898 4.524748 19 C 3.663161 3.827146 4.861144 5.198207 5.834274 20 H 4.064526 4.230461 5.256848 5.662508 6.076209 21 H 4.292219 4.223705 5.558032 5.946666 6.492237 22 H 3.984909 4.382917 4.980627 5.087772 6.126817 6 7 8 9 10 6 H 0.000000 7 C 2.197720 0.000000 8 H 2.617513 1.094850 0.000000 9 C 4.565537 3.396536 4.246819 0.000000 10 C 3.462657 1.488809 2.151755 3.128165 0.000000 11 O 5.108123 4.058012 5.021122 1.209103 3.497579 12 O 5.502681 4.138989 4.747925 1.374905 3.895956 13 O 4.578193 2.439788 2.740180 3.426804 1.209654 14 O 3.593647 2.331187 3.167143 3.544094 1.380779 15 C 5.029596 3.694617 4.449665 4.084655 2.416000 16 H 5.277569 4.319629 5.074797 4.934149 3.241446 17 H 5.634193 4.011690 4.553443 4.600802 2.590999 18 H 5.421289 4.095464 4.961349 3.523577 2.839459 19 C 6.865686 5.422286 6.040238 2.405959 4.903482 20 H 7.144500 5.462476 6.036661 2.813735 4.680922 21 H 7.483318 6.063878 6.558098 3.239699 5.689029 22 H 7.135992 5.913583 6.663325 2.593996 5.386729 11 12 13 14 15 11 O 0.000000 12 O 2.269100 0.000000 13 O 3.812096 3.838096 0.000000 14 O 3.478258 4.614102 2.265390 0.000000 15 C 3.666412 5.070010 2.695867 1.455366 0.000000 16 H 4.408136 6.028210 3.682817 2.005401 1.094378 17 H 4.313751 5.363589 2.412532 2.110098 1.095136 18 H 2.867466 4.499715 3.024971 2.069256 1.096739 19 C 2.694484 1.451276 4.627624 5.481941 5.587557 20 H 2.926864 2.074866 4.184787 5.250118 5.137224 21 H 3.712410 2.002465 5.349118 6.410043 6.595991 22 H 2.479521 2.102343 5.266656 5.724830 5.740106 16 17 18 19 20 16 H 0.000000 17 H 1.816084 0.000000 18 H 1.815791 1.809051 0.000000 19 C 6.552114 5.796081 4.825566 0.000000 20 H 6.141406 5.178539 4.392074 1.094848 0.000000 21 H 7.586395 6.741430 5.882872 1.094930 1.814276 22 H 6.599801 6.097387 4.845933 1.095374 1.803832 21 22 21 H 0.000000 22 H 1.816440 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2875262 0.7282219 0.6076524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4535449947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000387 -0.000261 0.000097 Rot= 1.000000 -0.000031 -0.000033 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158887247402 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=1.73D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.39D-05 Max=4.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.14D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.42D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=5.86D-08 Max=7.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.04D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.23D-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 -0.012005691 0.005299234 -0.011750855 2 1 0.001309946 -0.002316817 0.000337857 3 6 -0.004641825 -0.008257728 0.001400552 4 1 0.001171748 -0.002025462 -0.000204984 5 6 -0.000934301 0.000932728 0.011642818 6 1 -0.001945834 0.001935211 0.001373620 7 6 0.028397681 -0.000115329 0.001520913 8 1 0.004835632 -0.000992344 -0.000640161 9 6 -0.007625105 0.003298146 -0.005281703 10 6 0.000213522 0.002363146 0.001751763 11 8 -0.001811184 -0.002290865 -0.001450901 12 8 -0.002436216 -0.000677063 -0.000197495 13 8 -0.001554133 0.002218551 -0.000352547 14 8 -0.001382606 0.001050493 0.000613466 15 6 -0.000428234 0.000712211 0.000420595 16 1 -0.000018325 0.000082145 0.000049254 17 1 -0.000023364 0.000069920 0.000037426 18 1 -0.000026555 0.000011314 0.000026893 19 6 -0.000873302 -0.000987458 0.000562815 20 1 -0.000025559 -0.000068122 0.000037169 21 1 -0.000091095 -0.000123418 0.000050290 22 1 -0.000105200 -0.000118494 0.000053214 ------------------------------------------------------------------- Cartesian Forces: Max 0.028397681 RMS 0.004817107 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 = 0.000001865 at pt 67 Maximum DWI gradient std dev = 0.003309299 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.06307 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472586 1.317472 -0.010010 2 1 0 -0.596804 1.682783 1.018747 3 6 0 0.460720 1.817325 -0.894056 4 1 0 0.350240 1.917579 -1.964187 5 6 0 1.658666 1.977067 -0.126976 6 1 0 2.387026 2.768100 -0.230732 7 6 0 1.613345 1.060788 0.907567 8 1 0 2.009499 1.306038 1.898209 9 6 0 -1.445080 0.293940 -0.409346 10 6 0 1.382366 -0.402533 0.750262 11 8 0 -1.412729 -0.458942 -1.354877 12 8 0 -2.449935 0.269746 0.528170 13 8 0 0.945554 -1.200732 1.546991 14 8 0 1.929535 -0.801792 -0.453658 15 6 0 1.767824 -2.201696 -0.817252 16 1 0 2.562097 -2.354090 -1.554528 17 1 0 1.889071 -2.848438 0.058137 18 1 0 0.770776 -2.314864 -1.259887 19 6 0 -3.494428 -0.719066 0.336602 20 1 0 -3.119030 -1.688224 0.680850 21 1 0 -4.302938 -0.344857 0.973126 22 1 0 -3.789266 -0.766529 -0.717308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098738 0.000000 3 C 1.379293 2.189812 0.000000 4 H 2.203628 3.138458 1.080479 0.000000 5 C 2.234050 2.546846 1.431434 2.256293 0.000000 6 H 3.214097 3.412089 2.248250 2.806554 1.080281 7 C 2.293239 2.298694 2.268643 3.252152 1.382715 8 H 3.130843 2.776365 3.233709 4.247967 2.162114 9 C 1.467253 2.165158 2.487513 2.876962 3.542017 10 C 2.641454 2.887514 2.912212 3.717046 2.551153 11 O 2.418301 3.299517 2.983883 3.021121 4.107961 12 O 2.301581 2.381478 3.590215 4.094897 4.497195 13 O 3.282792 3.312486 3.911834 4.733564 3.661844 14 O 3.233928 3.837118 3.034986 3.488674 2.811076 15 C 4.249191 4.904237 4.226931 4.504823 4.236798 16 H 5.007514 5.735568 4.717277 4.827762 4.648980 17 H 4.789246 5.256834 4.971539 5.401176 4.834547 18 H 4.037574 4.800378 4.159922 4.311202 4.526865 19 C 3.660485 3.824974 4.857056 5.198750 5.834244 20 H 4.063885 4.223682 5.252030 5.659848 6.075633 21 H 4.289696 4.224788 5.554623 5.949663 6.491708 22 H 3.980414 4.382332 4.976939 5.088679 6.128276 6 7 8 9 10 6 H 0.000000 7 C 2.192993 0.000000 8 H 2.610084 1.094740 0.000000 9 C 4.564910 3.417057 4.275894 0.000000 10 C 3.467651 1.489766 2.151812 3.134360 0.000000 11 O 5.110346 4.072512 5.040770 1.209093 3.499621 12 O 5.496717 4.156914 4.778855 1.374502 3.897154 13 O 4.581459 2.443211 2.745766 3.431680 1.209423 14 O 3.605984 2.328543 3.159211 3.548326 1.381385 15 C 5.042449 3.693598 4.442559 4.088685 2.417161 16 H 5.293384 4.315487 5.061945 4.937709 3.242282 17 H 5.645963 4.009938 4.545331 4.605393 2.591956 18 H 5.432121 4.099122 4.961747 3.526939 2.841082 19 C 6.861027 5.439046 6.069009 2.404671 4.904530 20 H 7.141880 5.477576 6.062126 2.814180 4.681921 21 H 7.476322 6.081326 6.589999 3.238308 5.689962 22 H 7.132807 5.930220 6.690451 2.591263 5.388138 11 12 13 14 15 11 O 0.000000 12 O 2.269945 0.000000 13 O 3.812163 3.837922 0.000000 14 O 3.478573 4.614319 2.264943 0.000000 15 C 3.666354 5.070274 2.695868 1.455364 0.000000 16 H 4.408025 6.028483 3.682779 2.005412 1.094380 17 H 4.313720 5.363858 2.412850 2.110054 1.095117 18 H 2.867257 4.500038 3.024963 2.069327 1.096739 19 C 2.694853 1.451004 4.627145 5.481854 5.587563 20 H 2.926907 2.074764 4.184339 5.249846 5.137053 21 H 3.712939 2.002334 5.348692 6.410009 6.596018 22 H 2.479724 2.102116 5.266318 5.724984 5.740292 16 17 18 19 20 16 H 0.000000 17 H 1.816048 0.000000 18 H 1.815814 1.808997 0.000000 19 C 6.552187 5.796018 4.825693 0.000000 20 H 6.141294 5.178315 4.392008 1.094850 0.000000 21 H 7.586484 6.741372 5.883013 1.094936 1.814304 22 H 6.600083 6.097472 4.846207 1.095404 1.803770 21 22 21 H 0.000000 22 H 1.816379 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2881445 0.7270965 0.6070248 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3776090128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000378 -0.000254 0.000085 Rot= 1.000000 -0.000029 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161257371595 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.60D-04 Max=6.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.65D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.35D-05 Max=4.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.10D-06 Max=6.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.30D-06 Max=1.36D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-07 Max=2.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=5.32D-08 Max=6.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.74D-09 Max=1.52D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.48D-09 Max=1.18D-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 -0.012399903 0.005301349 -0.011813400 2 1 0.001188119 -0.002275798 0.000231289 3 6 -0.004243210 -0.008592290 0.001477574 4 1 0.001260823 -0.002082088 -0.000179796 5 6 -0.001267965 0.001325475 0.012162115 6 1 -0.002083153 0.002013470 0.001447769 7 6 0.029986010 -0.000472293 0.001473730 8 1 0.005170356 -0.001078747 -0.000768290 9 6 -0.008297640 0.003462461 -0.005768425 10 6 0.000888220 0.002436906 0.002006947 11 8 -0.002150356 -0.002506961 -0.001653693 12 8 -0.002798855 -0.000736828 -0.000294975 13 8 -0.001815926 0.002600924 -0.000375781 14 8 -0.001542379 0.001124356 0.000662624 15 6 -0.000507210 0.000799334 0.000464501 16 1 -0.000023302 0.000091915 0.000053636 17 1 -0.000028927 0.000077678 0.000041116 18 1 -0.000032190 0.000014099 0.000029787 19 6 -0.001041616 -0.001143100 0.000637134 20 1 -0.000026993 -0.000076193 0.000044464 21 1 -0.000106073 -0.000143254 0.000059540 22 1 -0.000127830 -0.000140412 0.000062133 ------------------------------------------------------------------- Cartesian Forces: Max 0.029986010 RMS 0.005052942 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 = 0.000001637 at pt 67 Maximum DWI gradient std dev = 0.002890612 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.24024 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479599 1.320419 -0.016669 2 1 0 -0.589363 1.668008 1.020385 3 6 0 0.458447 1.812420 -0.893175 4 1 0 0.358905 1.903567 -1.965500 5 6 0 1.657854 1.977896 -0.120019 6 1 0 2.372975 2.782013 -0.220887 7 6 0 1.630535 1.060430 0.908338 8 1 0 2.045140 1.298674 1.893009 9 6 0 -1.449900 0.295921 -0.412705 10 6 0 1.383066 -0.401164 0.751458 11 8 0 -1.413713 -0.460041 -1.355621 12 8 0 -2.451194 0.269424 0.528020 13 8 0 0.944735 -1.199551 1.546829 14 8 0 1.928857 -0.801307 -0.453374 15 6 0 1.767516 -2.201225 -0.816980 16 1 0 2.561921 -2.353446 -1.554156 17 1 0 1.888855 -2.847896 0.058423 18 1 0 0.770538 -2.314757 -1.259677 19 6 0 -3.495064 -0.719753 0.336982 20 1 0 -3.119214 -1.688760 0.681174 21 1 0 -4.303698 -0.345885 0.973558 22 1 0 -3.790203 -0.767546 -0.716860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099249 0.000000 3 C 1.374867 2.186429 0.000000 4 H 2.200248 3.141688 1.080785 0.000000 5 C 2.238674 2.539003 1.436569 2.258006 0.000000 6 H 3.211719 3.399589 2.248889 2.805677 1.080822 7 C 2.318598 2.304268 2.277000 3.253746 1.378408 8 H 3.165699 2.799730 3.247207 4.254101 2.159541 9 C 1.465580 2.162613 2.484434 2.875321 3.545820 10 C 2.650167 2.871284 2.908555 3.707094 2.548511 11 O 2.415657 3.294473 2.980422 3.016748 4.111541 12 O 2.299666 2.380100 3.587010 4.096916 4.497011 13 O 3.289909 3.294464 3.906670 4.723239 3.658291 14 O 3.239304 3.822422 3.031023 3.473847 2.812212 15 C 4.253469 4.888942 4.222418 4.489165 4.238258 16 H 5.011187 5.721097 4.713379 4.810888 4.651302 17 H 4.794795 5.240260 4.966906 5.386410 4.834611 18 H 4.040101 4.786484 4.155155 4.296730 4.529130 19 C 3.657923 3.822505 4.853394 5.199645 5.834271 20 H 4.063215 4.217002 5.247523 5.657474 6.075085 21 H 4.287290 4.225429 5.551666 5.952979 6.491223 22 H 3.976175 4.381247 4.973765 5.090093 6.129844 6 7 8 9 10 6 H 0.000000 7 C 2.188655 0.000000 8 H 2.603137 1.094639 0.000000 9 C 4.564189 3.437835 4.305477 0.000000 10 C 3.472462 1.490674 2.151959 3.141162 0.000000 11 O 5.112489 4.087149 5.060665 1.209082 3.502173 12 O 5.490589 4.175026 4.810361 1.374138 3.898867 13 O 4.584489 2.446530 2.751701 3.436639 1.209203 14 O 3.618214 2.325794 3.151024 3.552684 1.381890 15 C 5.055153 3.692408 4.435133 4.092791 2.418268 16 H 5.309072 4.311138 5.048563 4.941332 3.242987 17 H 5.657584 4.008004 4.536978 4.610079 2.592801 18 H 5.442789 4.102654 4.961947 3.530346 2.842832 19 C 6.856199 5.455938 6.098289 2.403397 4.906061 20 H 7.139025 5.492701 6.088010 2.814630 4.683308 21 H 7.469164 6.098942 6.622515 3.236943 5.691368 22 H 7.129525 5.947030 6.718029 2.588530 5.390075 11 12 13 14 15 11 O 0.000000 12 O 2.270812 0.000000 13 O 3.812265 3.837733 0.000000 14 O 3.478977 4.614590 2.264488 0.000000 15 C 3.666343 5.070566 2.695906 1.455339 0.000000 16 H 4.407954 6.028783 3.682781 2.005400 1.094385 17 H 4.313736 5.364161 2.413246 2.109991 1.095097 18 H 2.867076 4.500378 3.024980 2.069386 1.096739 19 C 2.695250 1.450735 4.626635 5.481808 5.587587 20 H 2.926947 2.074655 4.183822 5.249552 5.136849 21 H 3.713505 2.002219 5.348218 6.410014 6.596056 22 H 2.479976 2.101899 5.265981 5.725225 5.740531 16 17 18 19 20 16 H 0.000000 17 H 1.816015 0.000000 18 H 1.815838 1.808939 0.000000 19 C 6.552283 5.795961 4.825838 0.000000 20 H 6.141157 5.178047 4.391918 1.094854 0.000000 21 H 7.586591 6.741309 5.883168 1.094942 1.814333 22 H 6.600426 6.097591 4.846531 1.095433 1.803707 21 22 21 H 0.000000 22 H 1.816312 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2887610 0.7259223 0.6063585 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2956413043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000367 -0.000246 0.000073 Rot= 1.000000 -0.000027 -0.000034 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163709329426 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.58D-04 Max=6.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.44D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.30D-05 Max=4.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.01D-06 Max=6.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=1.32D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.40D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.95D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=9.09D-09 Max=1.42D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.27D-09 Max=6.28D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012435358 0.005120551 -0.011535961 2 1 0.001013294 -0.002144167 0.000116090 3 6 -0.003661374 -0.008708510 0.001575353 4 1 0.001321685 -0.002080205 -0.000143345 5 6 -0.001602484 0.001706037 0.012389071 6 1 -0.002166375 0.002032829 0.001485502 7 6 0.030849040 -0.000829457 0.001349311 8 1 0.005374944 -0.001137601 -0.000892622 9 6 -0.008775887 0.003532031 -0.006134338 10 6 0.001649090 0.002443482 0.002228993 11 8 -0.002501857 -0.002671091 -0.001846075 12 8 -0.003142988 -0.000781113 -0.000419745 13 8 -0.002055843 0.002982649 -0.000384531 14 8 -0.001662403 0.001165493 0.000683071 15 6 -0.000587751 0.000871027 0.000498380 16 1 -0.000029115 0.000099208 0.000056596 17 1 -0.000035284 0.000083900 0.000043992 18 1 -0.000038477 0.000017345 0.000032472 19 6 -0.001213359 -0.001293951 0.000705739 20 1 -0.000027681 -0.000083232 0.000051948 21 1 -0.000120488 -0.000162531 0.000069119 22 1 -0.000151329 -0.000162693 0.000070979 ------------------------------------------------------------------- Cartesian Forces: Max 0.030849040 RMS 0.005169531 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 = 0.000001376 at pt 45 Maximum DWI gradient std dev = 0.002606137 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.41741 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486468 1.323192 -0.023015 2 1 0 -0.583278 1.654479 1.021159 3 6 0 0.456559 1.807560 -0.892244 4 1 0 0.367794 1.889884 -1.966513 5 6 0 1.656872 1.978921 -0.113086 6 1 0 2.358687 2.795722 -0.211006 7 6 0 1.647828 1.059881 0.909011 8 1 0 2.081348 1.291094 1.887084 9 6 0 -1.454879 0.297895 -0.416196 10 6 0 1.384197 -0.399822 0.752754 11 8 0 -1.414834 -0.461186 -1.356434 12 8 0 -2.452577 0.269091 0.527813 13 8 0 0.943832 -1.198224 1.546668 14 8 0 1.928145 -0.800816 -0.453090 15 6 0 1.767166 -2.200724 -0.816695 16 1 0 2.561706 -2.352771 -1.553774 17 1 0 1.888597 -2.847324 0.058723 18 1 0 0.770258 -2.314628 -1.259452 19 6 0 -3.495788 -0.720515 0.337393 20 1 0 -3.119399 -1.689333 0.681544 21 1 0 -4.304542 -0.347026 0.974049 22 1 0 -3.791286 -0.768700 -0.716360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099738 0.000000 3 C 1.370938 2.183073 0.000000 4 H 2.197291 3.144223 1.081068 0.000000 5 C 2.243211 2.531807 1.441250 2.259389 0.000000 6 H 3.209142 3.387599 2.249142 2.804639 1.081341 7 C 2.343762 2.311700 2.285315 3.255154 1.374554 8 H 3.200498 2.825262 3.260574 4.259698 2.157306 9 C 1.464120 2.160092 2.481795 2.874030 3.549749 10 C 2.658943 2.857122 2.905007 3.697329 2.546065 11 O 2.413270 3.289448 2.977380 3.012887 4.115265 12 O 2.297853 2.378438 3.584205 4.099161 4.496870 13 O 3.296544 3.278130 3.901342 4.712820 3.654786 14 O 3.244492 3.809086 3.026888 3.459048 2.813562 15 C 4.257555 4.874924 4.217788 4.473634 4.239889 16 H 5.014707 5.707824 4.709312 4.794135 4.653801 17 H 4.800085 5.225196 4.962158 5.371738 4.834858 18 H 4.042508 4.773579 4.150383 4.282503 4.531534 19 C 3.655495 3.819797 4.850178 5.200906 5.834363 20 H 4.062516 4.210502 5.243334 5.655397 6.074561 21 H 4.285027 4.225642 5.549179 5.956626 6.490790 22 H 3.972224 4.379736 4.971141 5.092042 6.131540 6 7 8 9 10 6 H 0.000000 7 C 2.184697 0.000000 8 H 2.596691 1.094544 0.000000 9 C 4.563390 3.458842 4.335487 0.000000 10 C 3.477063 1.491526 2.152190 3.148587 0.000000 11 O 5.114578 4.101924 5.080766 1.209071 3.505283 12 O 5.484340 4.193326 4.842374 1.373822 3.901138 13 O 4.587248 2.449747 2.757995 3.441659 1.208994 14 O 3.630298 2.322949 3.142607 3.557159 1.382294 15 C 5.067665 3.691050 4.427406 4.096958 2.419315 16 H 5.324587 4.306586 5.034680 4.945004 3.243549 17 H 5.669013 4.005897 4.528417 4.614843 2.593524 18 H 5.453258 4.106053 4.961943 3.533778 2.844711 19 C 6.851244 5.472965 6.128015 2.402158 4.908118 20 H 7.135951 5.507847 6.114249 2.815091 4.685113 21 H 7.461893 6.116726 6.655574 3.235628 5.693287 22 H 7.126195 5.964017 6.745999 2.585831 5.392587 11 12 13 14 15 11 O 0.000000 12 O 2.271696 0.000000 13 O 3.812418 3.837534 0.000000 14 O 3.479495 4.614932 2.264032 0.000000 15 C 3.666392 5.070889 2.695991 1.455288 0.000000 16 H 4.407937 6.029113 3.682830 2.005360 1.094394 17 H 4.313813 5.364502 2.413730 2.109908 1.095077 18 H 2.866928 4.500731 3.025028 2.069432 1.096738 19 C 2.695676 1.450472 4.626097 5.481821 5.587631 20 H 2.926985 2.074538 4.183237 5.249244 5.136609 21 H 3.714108 2.002124 5.347697 6.410074 6.596105 22 H 2.480279 2.101694 5.265656 5.725578 5.740832 16 17 18 19 20 16 H 0.000000 17 H 1.815986 0.000000 18 H 1.815865 1.808877 0.000000 19 C 6.552404 5.795910 4.825998 0.000000 20 H 6.140989 5.177729 4.391798 1.094859 0.000000 21 H 7.586717 6.741238 5.883331 1.094947 1.814363 22 H 6.600837 6.097746 4.846909 1.095461 1.803645 21 22 21 H 0.000000 22 H 1.816239 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893808 0.7246977 0.6056522 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2074902944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000355 -0.000236 0.000062 Rot= 1.000000 -0.000025 -0.000035 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) = -0.166190970648 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.51D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=5.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.41D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.24D-05 Max=4.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.90D-06 Max=6.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-07 Max=2.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.62D-08 Max=5.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-09 Max=1.30D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=5.89D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012188080 0.004807393 -0.011025511 2 1 0.000808307 -0.001948255 0.000005504 3 6 -0.002982373 -0.008656593 0.001706821 4 1 0.001358170 -0.002035272 -0.000099318 5 6 -0.001906979 0.002045192 0.012399356 6 1 -0.002201223 0.002004944 0.001494686 7 6 0.031112533 -0.001154506 0.001154090 8 1 0.005464723 -0.001170009 -0.001009099 9 6 -0.009069365 0.003520370 -0.006385125 10 6 0.002448738 0.002397811 0.002414411 11 8 -0.002862599 -0.002783404 -0.002026634 12 8 -0.003464858 -0.000809679 -0.000572737 13 8 -0.002264382 0.003361270 -0.000378611 14 8 -0.001737874 0.001175961 0.000674567 15 6 -0.000669087 0.000925516 0.000522063 16 1 -0.000035843 0.000103542 0.000058076 17 1 -0.000042451 0.000088455 0.000046034 18 1 -0.000045449 0.000021166 0.000035054 19 6 -0.001384984 -0.001438720 0.000768167 20 1 -0.000027706 -0.000089242 0.000059547 21 1 -0.000133926 -0.000180868 0.000078992 22 1 -0.000175292 -0.000185073 0.000079668 ------------------------------------------------------------------- Cartesian Forces: Max 0.031112533 RMS 0.005192890 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 = 0.000001122 at pt 45 Maximum DWI gradient std dev = 0.002383946 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.59458 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493168 1.325776 -0.029049 2 1 0 -0.578578 1.642313 1.021161 3 6 0 0.455059 1.802746 -0.891227 4 1 0 0.376899 1.876545 -1.967207 5 6 0 1.655728 1.980128 -0.106167 6 1 0 2.344232 2.809175 -0.201096 7 6 0 1.665203 1.059158 0.909562 8 1 0 2.117997 1.283348 1.880409 9 6 0 -1.459996 0.299851 -0.419813 10 6 0 1.385782 -0.398510 0.754149 11 8 0 -1.416113 -0.462371 -1.357324 12 8 0 -2.454097 0.268747 0.527536 13 8 0 0.942844 -1.196734 1.546512 14 8 0 1.927409 -0.800325 -0.452815 15 6 0 1.766769 -2.200195 -0.816398 16 1 0 2.561442 -2.352075 -1.553386 17 1 0 1.888288 -2.846725 0.059035 18 1 0 0.769928 -2.314471 -1.259210 19 6 0 -3.496611 -0.721360 0.337839 20 1 0 -3.119582 -1.689946 0.681967 21 1 0 -4.305476 -0.348289 0.974609 22 1 0 -3.792535 -0.770008 -0.715800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100196 0.000000 3 C 1.367474 2.179764 0.000000 4 H 2.194726 3.146131 1.081336 0.000000 5 C 2.247638 2.525294 1.445473 2.260443 0.000000 6 H 3.206386 3.376136 2.249035 2.803453 1.081836 7 C 2.368679 2.321007 2.293516 3.256325 1.371124 8 H 3.235121 2.852837 3.273699 4.264675 2.155384 9 C 1.462866 2.157663 2.479589 2.873078 3.553793 10 C 2.667773 2.845165 2.901558 3.687750 2.543803 11 O 2.411144 3.284563 2.974775 3.009548 4.119151 12 O 2.296157 2.376536 3.581791 4.101620 4.496784 13 O 3.302662 3.263573 3.895817 4.702293 3.651301 14 O 3.249473 3.797243 3.022582 3.444285 2.815119 15 C 4.261420 4.862318 4.213041 4.458240 4.241681 16 H 5.018051 5.695889 4.705087 4.777520 4.656473 17 H 4.805086 5.211773 4.957290 5.357166 4.835275 18 H 4.044762 4.761795 4.145603 4.268529 4.534063 19 C 3.653223 3.816909 4.847412 5.202540 5.834533 20 H 4.061794 4.204249 5.239455 5.653614 6.074058 21 H 4.282933 4.225451 5.547160 5.960604 6.490421 22 H 3.968597 4.377882 4.969093 5.094550 6.133390 6 7 8 9 10 6 H 0.000000 7 C 2.181101 0.000000 8 H 2.590752 1.094453 0.000000 9 C 4.562532 3.480037 4.365813 0.000000 10 C 3.481431 1.492322 2.152498 3.156636 0.000000 11 O 5.116647 4.116835 5.101018 1.209064 3.508990 12 O 5.478014 4.211808 4.874805 1.373562 3.904005 13 O 4.589698 2.452867 2.764647 3.446714 1.208799 14 O 3.642197 2.320022 3.133999 3.561739 1.382598 15 C 5.079945 3.689530 4.419412 4.101160 2.420297 16 H 5.339885 4.301845 5.020348 4.948703 3.243965 17 H 5.680208 4.003634 4.519698 4.619657 2.594118 18 H 5.463496 4.109314 4.961733 3.537205 2.846717 19 C 6.846209 5.490122 6.158100 2.400980 4.910734 20 H 7.132682 5.523001 6.140763 2.815570 4.687358 21 H 7.454561 6.134668 6.689074 3.234386 5.695748 22 H 7.122877 5.981183 6.774286 2.583204 5.395714 11 12 13 14 15 11 O 0.000000 12 O 2.272584 0.000000 13 O 3.812641 3.837337 0.000000 14 O 3.480156 4.615365 2.263585 0.000000 15 C 3.666519 5.071246 2.696132 1.455209 0.000000 16 H 4.407988 6.029475 3.682939 2.005288 1.094406 17 H 4.313963 5.364882 2.414316 2.109804 1.095058 18 H 2.866823 4.501089 3.025113 2.069461 1.096737 19 C 2.696131 1.450218 4.625542 5.481912 5.587699 20 H 2.927021 2.074415 4.182584 5.248931 5.136329 21 H 3.714747 2.002053 5.347130 6.410205 6.596167 22 H 2.480640 2.101502 5.265356 5.726066 5.741203 16 17 18 19 20 16 H 0.000000 17 H 1.815962 0.000000 18 H 1.815895 1.808810 0.000000 19 C 6.552554 5.795864 4.826170 0.000000 20 H 6.140786 5.177349 4.391638 1.094867 0.000000 21 H 7.586862 6.741154 5.883497 1.094952 1.814394 22 H 6.601326 6.097940 4.847342 1.095488 1.803581 21 22 21 H 0.000000 22 H 1.816161 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900102 0.7234215 0.6049050 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1131795896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000342 -0.000225 0.000052 Rot= 1.000000 -0.000022 -0.000035 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) = -0.168662003554 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.51D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.24D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.22D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.31D-08 Max=5.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.83D-09 Max=1.18D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.11D-09 Max=5.42D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011732384 0.004407548 -0.010369463 2 1 0.000592537 -0.001713446 -0.000092035 3 6 -0.002275681 -0.008480547 0.001875749 4 1 0.001374258 -0.001961368 -0.000050812 5 6 -0.002156604 0.002324079 0.012255711 6 1 -0.002194474 0.001941069 0.001482573 7 6 0.030894886 -0.001426945 0.000900649 8 1 0.005456220 -0.001177956 -0.001114011 9 6 -0.009193259 0.003440265 -0.006528563 10 6 0.003245404 0.002314123 0.002560632 11 8 -0.003228331 -0.002845127 -0.002194164 12 8 -0.003760944 -0.000822357 -0.000753302 13 8 -0.002433341 0.003734436 -0.000358503 14 8 -0.001765949 0.001158399 0.000638922 15 6 -0.000750519 0.000961560 0.000535622 16 1 -0.000043534 0.000104554 0.000058053 17 1 -0.000050399 0.000091266 0.000047234 18 1 -0.000053099 0.000025628 0.000037594 19 6 -0.001552420 -0.001575883 0.000823778 20 1 -0.000027133 -0.000094223 0.000067166 21 1 -0.000145954 -0.000197838 0.000089078 22 1 -0.000199279 -0.000207237 0.000088091 ------------------------------------------------------------------- Cartesian Forces: Max 0.030894886 RMS 0.005145731 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 = 0.000000895 at pt 45 Maximum DWI gradient std dev = 0.002220704 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.77175 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499680 1.328161 -0.034777 2 1 0 -0.575253 1.631583 1.020487 3 6 0 0.453934 1.797979 -0.890089 4 1 0 0.386212 1.863546 -1.967566 5 6 0 1.654442 1.981498 -0.099249 6 1 0 2.329687 2.822323 -0.191155 7 6 0 1.682634 1.058281 0.909968 8 1 0 2.154939 1.275491 1.872973 9 6 0 -1.465227 0.301777 -0.423544 10 6 0 1.387841 -0.397231 0.755639 11 8 0 -1.417570 -0.463594 -1.358297 12 8 0 -2.455762 0.268396 0.527171 13 8 0 0.941778 -1.195060 1.546365 14 8 0 1.926658 -0.799839 -0.452555 15 6 0 1.766319 -2.199642 -0.816091 16 1 0 2.561118 -2.351372 -1.552996 17 1 0 1.887917 -2.846103 0.059358 18 1 0 0.769538 -2.314278 -1.258946 19 6 0 -3.497541 -0.722294 0.338322 20 1 0 -3.119763 -1.690599 0.682449 21 1 0 -4.306501 -0.349684 0.975248 22 1 0 -3.793967 -0.771486 -0.715175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100617 0.000000 3 C 1.364430 2.176515 0.000000 4 H 2.192513 3.147488 1.081592 0.000000 5 C 2.251943 2.519482 1.449250 2.261178 0.000000 6 H 3.203482 3.365207 2.248608 2.802139 1.082308 7 C 2.393297 2.332154 2.301534 3.257201 1.368080 8 H 3.269447 2.882270 3.286475 4.268951 2.153742 9 C 1.461809 2.155380 2.477794 2.872447 3.557944 10 C 2.676652 2.835484 2.898198 3.678344 2.541705 11 O 2.409276 3.279921 2.972618 3.006728 4.123219 12 O 2.294590 2.374438 3.579746 4.104270 4.496766 13 O 3.308240 3.250821 3.890062 4.691634 3.647802 14 O 3.254234 3.786981 3.018113 3.429555 2.816871 15 C 4.265043 4.851212 4.208182 4.442981 4.243620 16 H 5.021199 5.685382 4.700722 4.761052 4.659314 17 H 4.809777 5.200062 4.952297 5.342689 4.835845 18 H 4.046834 4.751221 4.140812 4.254797 4.536700 19 C 3.651128 3.813902 4.845093 5.204539 5.834800 20 H 4.061054 4.198296 5.235873 5.652113 6.073581 21 H 4.281028 4.224888 5.545600 5.964905 6.490131 22 H 3.965323 4.375772 4.967636 5.097624 6.135425 6 7 8 9 10 6 H 0.000000 7 C 2.177842 0.000000 8 H 2.585315 1.094364 0.000000 9 C 4.561637 3.501368 4.396329 0.000000 10 C 3.485545 1.493063 2.152876 3.165293 0.000000 11 O 5.118731 4.131875 5.121362 1.209060 3.513326 12 O 5.471660 4.230458 4.907544 1.373366 3.907498 13 O 4.591801 2.455894 2.771652 3.451773 1.208615 14 O 3.653878 2.317030 3.125251 3.566410 1.382805 15 C 5.091960 3.687864 4.411195 4.105371 2.421211 16 H 5.354932 4.296936 5.005636 4.952405 3.244232 17 H 5.691131 4.001236 4.510880 4.624491 2.594582 18 H 5.473474 4.112431 4.961320 3.540596 2.848845 19 C 6.841144 5.507398 6.188443 2.399888 4.913936 20 H 7.129247 5.538151 6.167456 2.816074 4.690058 21 H 7.447222 6.152752 6.722895 3.233243 5.698773 22 H 7.119635 5.998524 6.802801 2.580692 5.399490 11 12 13 14 15 11 O 0.000000 12 O 2.273464 0.000000 13 O 3.812956 3.837152 0.000000 14 O 3.480990 4.615907 2.263155 0.000000 15 C 3.666742 5.071639 2.696341 1.455100 0.000000 16 H 4.408126 6.029873 3.683119 2.005185 1.094421 17 H 4.314202 5.365305 2.415018 2.109680 1.095038 18 H 2.866766 4.501442 3.025242 2.069473 1.096737 19 C 2.696613 1.449976 4.624979 5.482101 5.587794 20 H 2.927054 2.074287 4.181868 5.248624 5.136004 21 H 3.715418 2.002006 5.346519 6.410424 6.596240 22 H 2.481061 2.101325 5.265098 5.726720 5.741653 16 17 18 19 20 16 H 0.000000 17 H 1.815942 0.000000 18 H 1.815929 1.808737 0.000000 19 C 6.552735 5.795821 4.826349 0.000000 20 H 6.140541 5.176899 4.391430 1.094876 0.000000 21 H 7.587026 6.741051 5.883658 1.094956 1.814423 22 H 6.601900 6.098174 4.847832 1.095511 1.803517 21 22 21 H 0.000000 22 H 1.816078 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2906562 0.7220931 0.6041166 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0128667489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000327 -0.000213 0.000043 Rot= 1.000000 -0.000020 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171092264425 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=5.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.12D-05 Max=4.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.61D-06 Max=6.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.14D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.14D-07 Max=1.68D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.04D-08 Max=4.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.25D-09 Max=1.04D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.04D-09 Max=5.74D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011135291 0.003959040 -0.009633596 2 1 0.000380921 -0.001461835 -0.000172183 3 6 -0.001591384 -0.008216650 0.002078883 4 1 0.001373665 -0.001870197 -0.000000300 5 6 -0.002334889 0.002533608 0.012005523 6 1 -0.002153232 0.001851301 0.001455239 7 6 0.030301358 -0.001637158 0.000606215 8 1 0.005365972 -0.001164099 -0.001204144 9 6 -0.009167019 0.003303369 -0.006574104 10 6 0.004004835 0.002205242 0.002665731 11 8 -0.003593945 -0.002858735 -0.002348029 12 8 -0.004028441 -0.000819251 -0.000959118 13 8 -0.002556227 0.004099832 -0.000325206 14 8 -0.001745748 0.001115718 0.000579548 15 6 -0.000831468 0.000978540 0.000539335 16 1 -0.000052207 0.000102027 0.000056549 17 1 -0.000059064 0.000092316 0.000047614 18 1 -0.000061386 0.000030744 0.000040118 19 6 -0.001711435 -0.001703761 0.000871845 20 1 -0.000026006 -0.000098176 0.000074696 21 1 -0.000156180 -0.000213034 0.000099253 22 1 -0.000222827 -0.000228838 0.000096133 ------------------------------------------------------------------- Cartesian Forces: Max 0.030301358 RMS 0.005046736 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 = 0.000000704 at pt 45 Maximum DWI gradient std dev = 0.002112898 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.94892 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505990 1.330340 -0.040208 2 1 0 -0.573267 1.622308 1.019241 3 6 0 0.453169 1.793260 -0.888795 4 1 0 0.395724 1.850870 -1.967572 5 6 0 1.653039 1.983010 -0.092321 6 1 0 2.315131 2.835125 -0.181179 7 6 0 1.700091 1.057272 0.910206 8 1 0 2.192014 1.267588 1.864783 9 6 0 -1.470543 0.303661 -0.427375 10 6 0 1.390381 -0.395986 0.757217 11 8 0 -1.419225 -0.464844 -1.359361 12 8 0 -2.457583 0.268040 0.526701 13 8 0 0.940640 -1.193183 1.546232 14 8 0 1.925906 -0.799363 -0.452319 15 6 0 1.765809 -2.199069 -0.815777 16 1 0 2.560722 -2.350681 -1.552612 17 1 0 1.887473 -2.845463 0.059689 18 1 0 0.769079 -2.314043 -1.258658 19 6 0 -3.498585 -0.723325 0.338844 20 1 0 -3.119938 -1.691294 0.682995 21 1 0 -4.307618 -0.351214 0.975974 22 1 0 -3.795598 -0.773152 -0.714480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101001 0.000000 3 C 1.361757 2.173338 0.000000 4 H 2.190610 3.148371 1.081841 0.000000 5 C 2.256125 2.514382 1.452607 2.261608 0.000000 6 H 3.200465 3.354815 2.247912 2.800729 1.082756 7 C 2.417570 2.345061 2.309307 3.257726 1.365381 8 H 3.303355 2.913340 3.298804 4.272450 2.152343 9 C 1.460935 2.153284 2.476385 2.872109 3.562197 10 C 2.685574 2.828088 2.894913 3.669084 2.539749 11 O 2.407665 3.275607 2.970913 3.004412 4.127493 12 O 2.293160 2.372190 3.578044 4.107080 4.496835 13 O 3.313261 3.239849 3.884048 4.680813 3.644252 14 O 3.258771 3.778340 3.013496 3.414848 2.818804 15 C 4.268408 4.841642 4.203219 4.427841 4.245692 16 H 5.024142 5.676351 4.696241 4.744727 4.662319 17 H 4.814143 5.190083 4.947180 5.328287 4.836550 18 H 4.048697 4.741896 4.136005 4.241279 4.539427 19 C 3.649225 3.810829 4.843207 5.206887 5.835185 20 H 4.060298 4.192678 5.232565 5.650868 6.073133 21 H 4.279325 4.223983 5.544477 5.969510 6.489938 22 H 3.962429 4.373491 4.966777 5.101265 6.137683 6 7 8 9 10 6 H 0.000000 7 C 2.174893 0.000000 8 H 2.580367 1.094275 0.000000 9 C 4.560730 3.522780 4.426904 0.000000 10 C 3.489388 1.493749 2.153323 3.174532 0.000000 11 O 5.120872 4.147036 5.141739 1.209062 3.518314 12 O 5.465329 4.249261 4.940478 1.373236 3.911636 13 O 4.593522 2.458830 2.778995 3.456801 1.208443 14 O 3.665313 2.313993 3.116419 3.571156 1.382924 15 C 5.103684 3.686068 4.402814 4.109561 2.422058 16 H 5.369705 4.291888 4.990632 4.956086 3.244355 17 H 5.701753 3.998729 4.502033 4.629307 2.594915 18 H 5.483172 4.115401 4.960717 3.543912 2.851089 19 C 6.836102 5.524782 6.218935 2.398905 4.917741 20 H 7.125675 5.553281 6.194227 2.816606 4.693220 21 H 7.439930 6.170958 6.756902 3.232219 5.702372 22 H 7.116535 6.016033 6.831451 2.578339 5.403936 11 12 13 14 15 11 O 0.000000 12 O 2.274321 0.000000 13 O 3.813386 3.836995 0.000000 14 O 3.482030 4.616580 2.262753 0.000000 15 C 3.667079 5.072072 2.696627 1.454960 0.000000 16 H 4.408368 6.030309 3.683382 2.005049 1.094440 17 H 4.314545 5.365772 2.415850 2.109538 1.095019 18 H 2.866767 4.501778 3.025420 2.069465 1.096738 19 C 2.697119 1.449751 4.624421 5.482411 5.587917 20 H 2.927084 2.074158 4.181099 5.248336 5.135629 21 H 3.716115 2.001987 5.345869 6.410747 6.596321 22 H 2.481546 2.101164 5.264901 5.727567 5.742190 16 17 18 19 20 16 H 0.000000 17 H 1.815926 0.000000 18 H 1.815967 1.808659 0.000000 19 C 6.552946 5.795776 4.826526 0.000000 20 H 6.140247 5.176368 4.391160 1.094887 0.000000 21 H 7.587207 6.740920 5.883802 1.094959 1.814451 22 H 6.602565 6.098451 4.848376 1.095532 1.803451 21 22 21 H 0.000000 22 H 1.815993 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913257 0.7207124 0.6032869 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9067990835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000311 -0.000202 0.000036 Rot= 1.000000 -0.000018 -0.000036 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) = -0.173459796784 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=1.51D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=5.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.07D-05 Max=3.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.45D-06 Max=6.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.06D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.80D-08 Max=4.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=9.03D-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 -0.010453286 0.003491504 -0.008864056 2 1 0.000183892 -0.001211048 -0.000233671 3 6 -0.000961664 -0.007893771 0.002308496 4 1 0.001359628 -0.001770772 0.000050316 5 6 -0.002433973 0.002672405 0.011682246 6 1 -0.002084425 0.001744211 0.001417386 7 6 0.029422087 -0.001783680 0.000290184 8 1 0.005209754 -0.001131558 -0.001276922 9 6 -0.009012784 0.003120269 -0.006532488 10 6 0.004700731 0.002082048 0.002728484 11 8 -0.003953742 -0.002827921 -0.002488317 12 8 -0.004265562 -0.000800808 -0.001186246 13 8 -0.002628413 0.004455105 -0.000280178 14 8 -0.001678164 0.001050908 0.000500914 15 6 -0.000911527 0.000976468 0.000533699 16 1 -0.000061830 0.000095910 0.000053631 17 1 -0.000068353 0.000091639 0.000047224 18 1 -0.000070241 0.000036484 0.000042623 19 6 -0.001857993 -0.001820666 0.000911665 20 1 -0.000024345 -0.000101097 0.000082008 21 1 -0.000164305 -0.000226113 0.000109344 22 1 -0.000245485 -0.000249518 0.000103658 ------------------------------------------------------------------- Cartesian Forces: Max 0.029422087 RMS 0.004910702 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 = 0.000000548 at pt 45 Maximum DWI gradient std dev = 0.002053406 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12609 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512090 1.332311 -0.045350 2 1 0 -0.572560 1.614464 1.017523 3 6 0 0.452740 1.788587 -0.887314 4 1 0 0.405422 1.838485 -1.967211 5 6 0 1.651552 1.984641 -0.085370 6 1 0 2.300639 2.847548 -0.171161 7 6 0 1.717546 1.056156 0.910262 8 1 0 2.229059 1.259704 1.855866 9 6 0 -1.475916 0.305487 -0.431289 10 6 0 1.393406 -0.394774 0.758874 11 8 0 -1.421099 -0.466114 -1.360522 12 8 0 -2.459566 0.267683 0.526108 13 8 0 0.939441 -1.191084 1.546117 14 8 0 1.925170 -0.798905 -0.452114 15 6 0 1.765234 -2.198485 -0.815458 16 1 0 2.560240 -2.350023 -1.552240 17 1 0 1.886946 -2.844811 0.060026 18 1 0 0.768538 -2.313757 -1.258342 19 6 0 -3.499749 -0.724458 0.339405 20 1 0 -3.120106 -1.692030 0.683612 21 1 0 -4.308823 -0.352882 0.976797 22 1 0 -3.797443 -0.775019 -0.713709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101347 0.000000 3 C 1.359408 2.170245 0.000000 4 H 2.188971 3.148852 1.082084 0.000000 5 C 2.260196 2.509996 1.455576 2.261753 0.000000 6 H 3.197377 3.344957 2.246998 2.799259 1.083182 7 C 2.441461 2.359619 2.316780 3.257846 1.362983 8 H 3.336734 2.945801 3.310599 4.275109 2.151150 9 C 1.460232 2.151402 2.475331 2.872033 3.566550 10 C 2.694534 2.822935 2.891687 3.659931 2.537913 11 O 2.406305 3.271685 2.969660 3.002570 4.131997 12 O 2.291868 2.369831 3.576652 4.110015 4.497015 13 O 3.317715 3.230583 3.877745 4.669790 3.640616 14 O 3.263093 3.771318 3.008748 3.400144 2.820903 15 C 4.271509 4.833599 4.198160 4.412794 4.247881 16 H 5.026878 5.668798 4.691671 4.728534 4.665482 17 H 4.818177 5.181806 4.941941 5.313931 4.837371 18 H 4.050329 4.733817 4.131176 4.227938 4.542224 19 C 3.647525 3.807734 4.841736 5.209561 5.835714 20 H 4.059528 4.187409 5.229506 5.649845 6.072723 21 H 4.277831 4.222768 5.543761 5.974394 6.489860 22 H 3.959935 4.371117 4.966516 5.105463 6.140202 6 7 8 9 10 6 H 0.000000 7 C 2.172225 0.000000 8 H 2.575890 1.094187 0.000000 9 C 4.559837 3.544216 4.457404 0.000000 10 C 3.492948 1.494383 2.153835 3.184316 0.000000 11 O 5.123111 4.162314 5.162098 1.209069 3.523970 12 O 5.459070 4.268200 4.973487 1.373174 3.916431 13 O 4.594829 2.461675 2.786650 3.461765 1.208283 14 O 3.676484 2.310936 3.107570 3.575962 1.382963 15 C 5.115097 3.684164 4.394334 4.113699 2.422839 16 H 5.384191 4.286736 4.975439 4.959719 3.244340 17 H 5.712053 3.996141 4.493232 4.634071 2.595121 18 H 5.492573 4.118224 4.959943 3.547115 2.853439 19 C 6.831135 5.542258 6.249463 2.398053 4.922156 20 H 7.122000 5.568372 6.220971 2.817169 4.696843 21 H 7.432735 6.189260 6.790957 3.231334 5.706546 22 H 7.113646 6.033704 6.860142 2.576188 5.409067 11 12 13 14 15 11 O 0.000000 12 O 2.275137 0.000000 13 O 3.813959 3.836884 0.000000 14 O 3.483313 4.617406 2.262386 0.000000 15 C 3.667549 5.072546 2.697003 1.454792 0.000000 16 H 4.408732 6.030785 3.683740 2.004883 1.094461 17 H 4.315010 5.366286 2.416825 2.109379 1.094999 18 H 2.866833 4.502083 3.025655 2.069438 1.096739 19 C 2.697644 1.449545 4.623885 5.482864 5.588069 20 H 2.927111 2.074029 4.180286 5.248081 5.135198 21 H 3.716831 2.001992 5.345184 6.411193 6.596408 22 H 2.482097 2.101021 5.264789 5.728639 5.742821 16 17 18 19 20 16 H 0.000000 17 H 1.815913 0.000000 18 H 1.816008 1.808576 0.000000 19 C 6.553186 5.795726 4.826691 0.000000 20 H 6.139895 5.175744 4.390818 1.094899 0.000000 21 H 7.587399 6.740751 5.883916 1.094960 1.814476 22 H 6.603325 6.098769 4.848972 1.095549 1.803386 21 22 21 H 0.000000 22 H 1.815907 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2920253 0.7192790 0.6024161 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7952741699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000294 -0.000192 0.000031 Rot= 1.000000 -0.000015 -0.000036 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) = -0.175749083383 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.32D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.01D-05 Max=3.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.28D-06 Max=6.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=9.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.59D-08 Max=4.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.27D-09 Max=7.69D-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 -0.009731010 0.003026606 -0.008091181 2 1 0.000007874 -0.000973914 -0.000277262 3 6 -0.000404260 -0.007534417 0.002554750 4 1 0.001334807 -0.001669502 0.000099625 5 6 -0.002453589 0.002744364 0.011308407 6 1 -0.001994485 0.001626754 0.001372420 7 6 0.028332242 -0.001870342 -0.000028361 8 1 0.005002132 -0.001083719 -0.001330564 9 6 -0.008753861 0.002900788 -0.006415400 10 6 0.005314559 0.001953389 0.002748447 11 8 -0.004301727 -0.002757395 -0.002615764 12 8 -0.004471618 -0.000767886 -0.001429353 13 8 -0.002647234 0.004797713 -0.000225154 14 8 -0.001565627 0.000966941 0.000408044 15 6 -0.000990429 0.000955948 0.000519445 16 1 -0.000072340 0.000086324 0.000049411 17 1 -0.000078169 0.000089321 0.000046124 18 1 -0.000079577 0.000042789 0.000045087 19 6 -0.001988586 -0.001924998 0.000942636 20 1 -0.000022155 -0.000102990 0.000088959 21 1 -0.000170146 -0.000236842 0.000119144 22 1 -0.000266800 -0.000268933 0.000110541 ------------------------------------------------------------------- Cartesian Forces: Max 0.028332242 RMS 0.004749091 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 = 0.000000423 at pt 33 Maximum DWI gradient std dev = 0.002032343 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.30326 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517981 1.334073 -0.050213 2 1 0 -0.573055 1.607992 1.015425 3 6 0 0.452623 1.783960 -0.885617 4 1 0 0.415296 1.826352 -1.966469 5 6 0 1.650015 1.986366 -0.078390 6 1 0 2.286284 2.859564 -0.161093 7 6 0 1.734969 1.054953 0.910125 8 1 0 2.265909 1.251903 1.846267 9 6 0 -1.481317 0.307240 -0.435268 10 6 0 1.396912 -0.393593 0.760596 11 8 0 -1.423208 -0.467394 -1.361787 12 8 0 -2.461720 0.267331 0.525374 13 8 0 0.938198 -1.188742 1.546026 14 8 0 1.924467 -0.798472 -0.451946 15 6 0 1.764587 -2.197894 -0.815138 16 1 0 2.559656 -2.349422 -1.551890 17 1 0 1.886322 -2.844157 0.060365 18 1 0 0.767904 -2.313409 -1.257995 19 6 0 -3.501037 -0.725698 0.340006 20 1 0 -3.120262 -1.692807 0.684303 21 1 0 -4.310112 -0.354689 0.977725 22 1 0 -3.799518 -0.777101 -0.712859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101658 0.000000 3 C 1.357339 2.167243 0.000000 4 H 2.187551 3.149002 1.082327 0.000000 5 C 2.264174 2.506320 1.458195 2.261632 0.000000 6 H 3.194263 3.335633 2.245923 2.797768 1.083583 7 C 2.464942 2.375692 2.323909 3.257513 1.360849 8 H 3.369485 2.979398 3.321789 4.276882 2.150131 9 C 1.459682 2.149746 2.474600 2.872181 3.571004 10 C 2.703526 2.819937 2.888500 3.650837 2.536171 11 O 2.405192 3.268199 2.968851 3.001168 4.136756 12 O 2.290712 2.367399 3.575536 4.113034 4.497330 13 O 3.321602 3.222910 3.871128 4.658524 3.636856 14 O 3.267215 3.765882 3.003890 3.385421 2.823153 15 C 4.274345 4.827038 4.193016 4.397807 4.250172 16 H 5.029415 5.662694 4.687041 4.712456 4.668802 17 H 4.821878 5.175162 4.936582 5.299588 4.838290 18 H 4.051711 4.726943 4.126319 4.214723 4.545070 19 C 3.646033 3.804652 4.840657 5.212528 5.836410 20 H 4.058742 4.182485 5.226669 5.649004 6.072360 21 H 4.276545 4.221272 5.543421 5.979524 6.489918 22 H 3.957858 4.368718 4.966848 5.110202 6.143021 6 7 8 9 10 6 H 0.000000 7 C 2.169811 0.000000 8 H 2.571864 1.094097 0.000000 9 C 4.558986 3.565621 4.487705 0.000000 10 C 3.496216 1.494967 2.154413 3.194598 0.000000 11 O 5.125490 4.177704 5.182391 1.209079 3.530302 12 O 5.452931 4.287258 5.006458 1.373177 3.921886 13 O 4.595691 2.464423 2.794586 3.466633 1.208132 14 O 3.687376 2.307886 3.098775 3.580816 1.382932 15 C 5.126191 3.682177 4.385829 4.117753 2.423557 16 H 5.398387 4.281518 4.960171 4.963281 3.244200 17 H 5.722015 3.993502 4.484556 4.638744 2.595209 18 H 5.501666 4.120901 4.959023 3.550166 2.855881 19 C 6.826294 5.559812 6.279920 2.397348 4.927179 20 H 7.118253 5.583408 6.247585 2.817759 4.700919 21 H 7.425684 6.207630 6.824922 3.230601 5.711286 22 H 7.111031 6.051532 6.888787 2.574278 5.414889 11 12 13 14 15 11 O 0.000000 12 O 2.275897 0.000000 13 O 3.814703 3.836838 0.000000 14 O 3.484874 4.618412 2.262063 0.000000 15 C 3.668173 5.073064 2.697480 1.454597 0.000000 16 H 4.409237 6.031305 3.684207 2.004691 1.094486 17 H 4.315612 5.366848 2.417958 2.109205 1.094979 18 H 2.866970 4.502343 3.025956 2.069392 1.096742 19 C 2.698184 1.449361 4.623387 5.483482 5.588248 20 H 2.927135 2.073904 4.179444 5.247875 5.134704 21 H 3.717558 2.002020 5.344472 6.411777 6.596494 22 H 2.482715 2.100895 5.264785 5.729968 5.743550 16 17 18 19 20 16 H 0.000000 17 H 1.815904 0.000000 18 H 1.816052 1.808487 0.000000 19 C 6.553453 5.795662 4.826830 0.000000 20 H 6.139476 5.175015 4.390388 1.094911 0.000000 21 H 7.587597 6.740534 5.883985 1.094960 1.814497 22 H 6.604184 6.099128 4.849614 1.095562 1.803321 21 22 21 H 0.000000 22 H 1.815823 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2927612 0.7177928 0.6015046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6786104289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000277 -0.000182 0.000027 Rot= 1.000000 -0.000013 -0.000036 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) = -0.177949562918 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.51D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.41D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.95D-05 Max=3.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.11D-06 Max=6.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=8.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.93D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.42D-08 Max=4.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=6.43D-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 -0.009001519 0.002579106 -0.007333684 2 1 -0.000143928 -0.000758801 -0.000304869 3 6 0.000073560 -0.007156002 0.002807458 4 1 0.001301303 -0.001570551 0.000146613 5 6 -0.002399362 0.002756475 0.010898837 6 1 -0.001889177 0.001504346 0.001322628 7 6 0.027093300 -0.001903801 -0.000332535 8 1 0.004756223 -0.001024038 -0.001364158 9 6 -0.008413409 0.002654216 -0.006235084 10 6 0.005834746 0.001826070 0.002726256 11 8 -0.004631867 -0.002652534 -0.002731513 12 8 -0.004646896 -0.000721697 -0.001682064 13 8 -0.002611904 0.005124908 -0.000162119 14 8 -0.001411799 0.000866706 0.000306026 15 6 -0.001068033 0.000918127 0.000497516 16 1 -0.000083634 0.000073541 0.000044040 17 1 -0.000088406 0.000085484 0.000044396 18 1 -0.000089299 0.000049588 0.000047485 19 6 -0.002100453 -0.002015398 0.000964295 20 1 -0.000019438 -0.000103872 0.000095397 21 1 -0.000173653 -0.000245111 0.000128420 22 1 -0.000286356 -0.000286761 0.000116657 ------------------------------------------------------------------- Cartesian Forces: Max 0.027093300 RMS 0.004570675 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 = 0.000000325 at pt 33 Maximum DWI gradient std dev = 0.002038573 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.48043 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523664 1.335630 -0.054802 2 1 0 -0.574664 1.602799 1.013036 3 6 0 0.452791 1.779375 -0.883678 4 1 0 0.425330 1.814425 -1.965333 5 6 0 1.648465 1.988164 -0.071373 6 1 0 2.272133 2.871156 -0.150972 7 6 0 1.752333 1.053686 0.909793 8 1 0 2.302412 1.244246 1.836047 9 6 0 -1.486719 0.308903 -0.439291 10 6 0 1.400887 -0.392438 0.762368 11 8 0 -1.425570 -0.468673 -1.363164 12 8 0 -2.464051 0.266989 0.524480 13 8 0 0.936929 -1.186137 1.545964 14 8 0 1.923817 -0.798073 -0.451823 15 6 0 1.763859 -2.197308 -0.814819 16 1 0 2.558955 -2.348905 -1.551569 17 1 0 1.885588 -2.843508 0.060705 18 1 0 0.767164 -2.312991 -1.257614 19 6 0 -3.502450 -0.727049 0.340645 20 1 0 -3.120401 -1.693623 0.685075 21 1 0 -4.311479 -0.356633 0.978765 22 1 0 -3.801831 -0.779411 -0.711926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101934 0.000000 3 C 1.355511 2.164340 0.000000 4 H 2.186312 3.148881 1.082571 0.000000 5 C 2.268087 2.503348 1.460502 2.261266 0.000000 6 H 3.191171 3.326844 2.244738 2.796295 1.083961 7 C 2.487991 2.393136 2.330660 3.256687 1.358943 8 H 3.401524 3.013879 3.332321 4.277736 2.149259 9 C 1.459272 2.148317 2.474160 2.872513 3.575564 10 C 2.712542 2.818973 2.885330 3.641745 2.534499 11 O 2.404320 3.265175 2.968480 3.000163 4.141795 12 O 2.289686 2.364923 3.574659 4.116096 4.497807 13 O 3.324921 3.216690 3.864171 4.646968 3.632940 14 O 3.271158 3.761968 2.998942 3.370656 2.825540 15 C 4.276919 4.821883 4.187798 4.382846 4.252552 16 H 5.031764 5.657979 4.682382 4.696474 4.672274 17 H 4.825250 5.170051 4.931107 5.285218 4.839290 18 H 4.052830 4.721204 4.121422 4.201581 4.547944 19 C 3.644748 3.801610 4.839945 5.215753 5.837299 20 H 4.057935 4.177887 5.224022 5.648298 6.072055 21 H 4.275460 4.219519 5.543420 5.984862 6.490130 22 H 3.956209 4.366352 4.967766 5.115458 6.146178 6 7 8 9 10 6 H 0.000000 7 C 2.167627 0.000000 8 H 2.568267 1.094004 0.000000 9 C 4.558205 3.586947 4.517692 0.000000 10 C 3.499186 1.495502 2.155056 3.205329 0.000000 11 O 5.128048 4.193207 5.202585 1.209093 3.537310 12 O 5.446959 4.306420 5.039286 1.373241 3.928000 13 O 4.596084 2.467065 2.802758 3.471376 1.207989 14 O 3.697982 2.304868 3.090105 3.585709 1.382843 15 C 5.136960 3.680134 4.377376 4.121695 2.424216 16 H 5.412298 4.276280 4.944946 4.966747 3.243946 17 H 5.731632 3.990844 4.476083 4.643290 2.595190 18 H 5.510442 4.123437 4.957989 3.553022 2.858401 19 C 6.821626 5.577427 6.310202 2.396804 4.932802 20 H 7.114465 5.598370 6.273971 2.818373 4.705434 21 H 7.418819 6.226040 6.858666 3.230030 5.716576 22 H 7.108752 6.069511 6.917307 2.572645 5.421400 11 12 13 14 15 11 O 0.000000 12 O 2.276586 0.000000 13 O 3.815650 3.836883 0.000000 14 O 3.486752 4.619622 2.261790 0.000000 15 C 3.668967 5.073628 2.698069 1.454377 0.000000 16 H 4.409899 6.031871 3.684794 2.004476 1.094513 17 H 4.316366 5.367461 2.419262 2.109017 1.094959 18 H 2.867182 4.502544 3.026329 2.069329 1.096746 19 C 2.698732 1.449200 4.622948 5.484289 5.588450 20 H 2.927155 2.073785 4.178589 5.247732 5.134139 21 H 3.718287 2.002067 5.343742 6.412517 6.596572 22 H 2.483402 2.100788 5.264916 5.731584 5.744383 16 17 18 19 20 16 H 0.000000 17 H 1.815897 0.000000 18 H 1.816098 1.808393 0.000000 19 C 6.553740 5.795577 4.826929 0.000000 20 H 6.138978 5.174167 4.389854 1.094924 0.000000 21 H 7.587793 6.740254 5.883990 1.094959 1.814514 22 H 6.605143 6.099524 4.850295 1.095571 1.803258 21 22 21 H 0.000000 22 H 1.815742 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935389 0.7162535 0.6005529 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5571269623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000259 -0.000174 0.000025 Rot= 1.000000 -0.000011 -0.000036 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) = -0.180054462149 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.89D-05 Max=3.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.95D-06 Max=6.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.09D-06 Max=8.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.88D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.27D-08 Max=4.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.53D-09 Max=5.28D-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 -0.008287749 0.002158029 -0.006602273 2 1 -0.000270693 -0.000570300 -0.000318918 3 6 0.000471508 -0.006771892 0.003057151 4 1 0.001260735 -0.001476304 0.000190565 5 6 -0.002280971 0.002717185 0.010463395 6 1 -0.001773507 0.001381052 0.001269452 7 6 0.025754840 -0.001891822 -0.000608813 8 1 0.004483607 -0.000955864 -0.001377663 9 6 -0.008013331 0.002389481 -0.006003932 10 6 0.006255755 0.001705143 0.002663577 11 8 -0.004938354 -0.002518988 -0.002836816 12 8 -0.004792424 -0.000663732 -0.001937408 13 8 -0.002523440 0.005433587 -0.000093080 14 8 -0.001221271 0.000753014 0.000199729 15 6 -0.001144274 0.000864635 0.000469071 16 1 -0.000095583 0.000057954 0.000037705 17 1 -0.000098962 0.000080278 0.000042132 18 1 -0.000099303 0.000056804 0.000049787 19 6 -0.002191691 -0.002090823 0.000976361 20 1 -0.000016197 -0.000103770 0.000101161 21 1 -0.000174915 -0.000250941 0.000136927 22 1 -0.000303779 -0.000302727 0.000121890 ------------------------------------------------------------------- Cartesian Forces: Max 0.025754840 RMS 0.004382139 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 = 0.000000247 at pt 33 Maximum DWI gradient std dev = 0.002061673 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.65760 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529148 1.336983 -0.059121 2 1 0 -0.577295 1.598777 1.010433 3 6 0 0.453219 1.774828 -0.881475 4 1 0 0.435507 1.802657 -1.963790 5 6 0 1.646937 1.990012 -0.064319 6 1 0 2.258247 2.882307 -0.140795 7 6 0 1.769612 1.052376 0.909269 8 1 0 2.338420 1.236788 1.825284 9 6 0 -1.492098 0.310462 -0.443341 10 6 0 1.405317 -0.391306 0.764171 11 8 0 -1.428201 -0.469940 -1.364661 12 8 0 -2.466565 0.266663 0.523411 13 8 0 0.935656 -1.183249 1.545936 14 8 0 1.923242 -0.797715 -0.451749 15 6 0 1.763044 -2.196734 -0.814507 16 1 0 2.558118 -2.348501 -1.551288 17 1 0 1.884730 -2.842876 0.061041 18 1 0 0.766304 -2.312492 -1.257195 19 6 0 -3.503988 -0.728514 0.341320 20 1 0 -3.120519 -1.694475 0.685929 21 1 0 -4.312916 -0.358711 0.979923 22 1 0 -3.804394 -0.781958 -0.710908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102179 0.000000 3 C 1.353890 2.161543 0.000000 4 H 2.185217 3.148545 1.082817 0.000000 5 C 2.271964 2.501073 1.462536 2.260676 0.000000 6 H 3.188145 3.318595 2.243490 2.794877 1.084315 7 C 2.510593 2.411796 2.337005 3.255338 1.357234 8 H 3.432778 3.049002 3.342158 4.277659 2.148510 9 C 1.458987 2.147109 2.473982 2.872990 3.580235 10 C 2.721571 2.819898 2.882148 3.632599 2.532873 11 O 2.403686 3.262622 2.968534 2.999510 4.147135 12 O 2.288780 2.362427 3.573990 4.119159 4.498473 13 O 3.327677 3.211768 3.856850 4.635080 3.628833 14 O 3.274952 3.759500 2.993929 3.355825 2.828050 15 C 4.279241 4.818038 4.182515 4.367875 4.255008 16 H 5.033942 5.654577 4.677723 4.680572 4.675898 17 H 4.828298 5.166352 4.925520 5.270784 4.840357 18 H 4.053671 4.716505 4.116476 4.188455 4.550824 19 C 3.643667 3.798622 4.839570 5.219194 5.838404 20 H 4.057098 4.173584 5.221534 5.647678 6.071816 21 H 4.274564 4.217530 5.543720 5.990365 6.490515 22 H 3.954994 4.364067 4.969257 5.121202 6.149708 6 7 8 9 10 6 H 0.000000 7 C 2.165652 0.000000 8 H 2.565078 1.093908 0.000000 9 C 4.557522 3.608149 4.547264 0.000000 10 C 3.501856 1.495988 2.155767 3.216454 0.000000 11 O 5.130820 4.208826 5.222654 1.209108 3.544987 12 O 5.441196 4.325670 5.071873 1.373359 3.934763 13 O 4.595983 2.469584 2.811115 3.475972 1.207855 14 O 3.708300 2.301914 3.081632 3.590637 1.382705 15 C 5.147404 3.678064 4.369053 4.125498 2.424822 16 H 5.425935 4.271071 4.929889 4.970098 3.243596 17 H 5.740903 3.988198 4.467891 4.647677 2.595077 18 H 5.518893 4.125836 4.956876 3.555647 2.860981 19 C 6.817171 5.595087 6.340213 2.396428 4.939007 20 H 7.110663 5.613239 6.300036 2.819003 4.710368 21 H 7.412179 6.244462 6.892063 3.229627 5.722395 22 H 7.106862 6.087635 6.945630 2.571320 5.428587 11 12 13 14 15 11 O 0.000000 12 O 2.277191 0.000000 13 O 3.816833 3.837044 0.000000 14 O 3.488986 4.621065 2.261572 0.000000 15 C 3.669950 5.074242 2.698780 1.454135 0.000000 16 H 4.410733 6.032487 3.685512 2.004243 1.094543 17 H 4.317286 5.368126 2.420747 2.108819 1.094938 18 H 2.867473 4.502670 3.026783 2.069251 1.096751 19 C 2.699283 1.449063 4.622589 5.485306 5.588670 20 H 2.927174 2.073675 4.177741 5.247667 5.133493 21 H 3.719009 2.002126 5.343008 6.413429 6.596634 22 H 2.484158 2.100699 5.265212 5.733518 5.745318 16 17 18 19 20 16 H 0.000000 17 H 1.815892 0.000000 18 H 1.816146 1.808294 0.000000 19 C 6.554041 5.795461 4.826969 0.000000 20 H 6.138388 5.173183 4.389199 1.094936 0.000000 21 H 7.587977 6.739898 5.883913 1.094957 1.814527 22 H 6.606198 6.099952 4.851004 1.095575 1.803199 21 22 21 H 0.000000 22 H 1.815666 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2943634 0.7146608 0.5995616 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4311334353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000240 -0.000167 0.000024 Rot= 1.000000 -0.000009 -0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182059911126 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.51D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=3.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.78D-06 Max=6.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=8.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.84D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.14D-08 Max=3.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=4.25D-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 -0.007604244 0.001767983 -0.005902590 2 1 -0.000373219 -0.000410057 -0.000321919 3 6 0.000793462 -0.006392299 0.003295683 4 1 0.001214343 -0.001387854 0.000230984 5 6 -0.002110487 0.002635339 0.010008933 6 1 -0.001651719 0.001259834 0.001213743 7 6 0.024356451 -0.001842223 -0.000847456 8 1 0.004194314 -0.000882293 -0.001371856 9 6 -0.007573569 0.002115123 -0.005734071 10 6 0.006576982 0.001594091 0.002563277 11 8 -0.005215830 -0.002362286 -0.002932766 12 8 -0.004909688 -0.000595685 -0.002188280 13 8 -0.002384477 0.005720341 -0.000020038 14 8 -0.000999278 0.000628603 0.000093524 15 6 -0.001219130 0.000797499 0.000435440 16 1 -0.000108037 0.000040051 0.000030615 17 1 -0.000109746 0.000073872 0.000039430 18 1 -0.000109486 0.000064364 0.000051976 19 6 -0.002261311 -0.002150595 0.000978718 20 1 -0.000012448 -0.000102734 0.000106098 21 1 -0.000174129 -0.000254470 0.000144417 22 1 -0.000318755 -0.000316605 0.000126141 ------------------------------------------------------------------- Cartesian Forces: Max 0.024356451 RMS 0.004188583 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 = 0.000000189 at pt 28 Maximum DWI gradient std dev = 0.002093131 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.83477 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534441 1.338137 -0.063170 2 1 0 -0.580857 1.595804 1.007686 3 6 0 0.453879 1.770312 -0.878989 4 1 0 0.445803 1.791004 -1.961830 5 6 0 1.645466 1.991888 -0.057229 6 1 0 2.244679 2.893010 -0.130568 7 6 0 1.786779 1.051041 0.908562 8 1 0 2.373804 1.229579 1.814067 9 6 0 -1.497434 0.311903 -0.447399 10 6 0 1.410181 -0.390188 0.765983 11 8 0 -1.431115 -0.471183 -1.366288 12 8 0 -2.469269 0.266359 0.522151 13 8 0 0.934403 -1.180058 1.545948 14 8 0 1.922765 -0.797409 -0.451727 15 6 0 1.762130 -2.196182 -0.814203 16 1 0 2.557128 -2.348238 -1.551056 17 1 0 1.883732 -2.842269 0.061369 18 1 0 0.765310 -2.311899 -1.256736 19 6 0 -3.505652 -0.730095 0.342030 20 1 0 -3.120608 -1.695361 0.686867 21 1 0 -4.314414 -0.360922 0.981202 22 1 0 -3.807211 -0.784752 -0.709806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102396 0.000000 3 C 1.352447 2.158859 0.000000 4 H 2.184234 3.148040 1.083069 0.000000 5 C 2.275834 2.499488 1.464331 2.259879 0.000000 6 H 3.185228 3.310894 2.242219 2.793546 1.084645 7 C 2.532735 2.431520 2.342928 3.253446 1.355698 8 H 3.463190 3.084541 3.351276 4.276656 2.147869 9 C 1.458816 2.146110 2.474035 2.873571 3.585025 10 C 2.730596 2.822555 2.878924 3.623339 2.531269 11 O 2.403285 3.260540 2.969000 2.999163 4.152795 12 O 2.287984 2.359930 3.573495 4.122178 4.499353 13 O 3.329875 3.207982 3.849144 4.622819 3.624504 14 O 3.278626 3.758387 2.988874 3.340914 2.830671 15 C 4.281320 4.815395 4.177176 4.352863 4.257529 16 H 5.035967 5.652396 4.673092 4.664735 4.679673 17 H 4.831031 5.163933 4.919823 5.256253 4.841478 18 H 4.054221 4.712739 4.111463 4.175291 4.553688 19 C 3.642782 3.795699 4.839505 5.222806 5.839744 20 H 4.056220 4.169535 5.219172 5.647089 6.071651 21 H 4.273841 4.215321 5.544285 5.995990 6.491089 22 H 3.954215 4.361901 4.971304 5.127398 6.153639 6 7 8 9 10 6 H 0.000000 7 C 2.163866 0.000000 8 H 2.562280 1.093807 0.000000 9 C 4.556962 3.629188 4.576335 0.000000 10 C 3.504223 1.496427 2.156547 3.227918 0.000000 11 O 5.133835 4.224564 5.242581 1.209123 3.553322 12 O 5.435683 4.344995 5.104135 1.373523 3.942162 13 O 4.595369 2.471964 2.819595 3.480404 1.207728 14 O 3.718328 2.299053 3.073424 3.595602 1.382530 15 C 5.157527 3.676001 4.360939 4.129140 2.425381 16 H 5.439311 4.265942 4.915123 4.973317 3.243165 17 H 5.749831 3.985598 4.460052 4.651874 2.594886 18 H 5.527013 4.128108 4.955719 3.558001 2.863603 19 C 6.812968 5.612773 6.369867 2.396225 4.945774 20 H 7.106873 5.627993 6.325695 2.819638 4.715695 21 H 7.405796 6.262865 6.925000 3.229392 5.728715 22 H 7.105408 6.105896 6.973694 2.570326 5.436434 11 12 13 14 15 11 O 0.000000 12 O 2.277704 0.000000 13 O 3.818285 3.837351 0.000000 14 O 3.491612 4.622770 2.261413 0.000000 15 C 3.671135 5.074908 2.699622 1.453877 0.000000 16 H 4.411752 6.033156 3.686369 2.003999 1.094575 17 H 4.318387 5.368846 2.422425 2.108612 1.094917 18 H 2.867842 4.502705 3.027325 2.069160 1.096757 19 C 2.699831 1.448949 4.622334 5.486555 5.588901 20 H 2.927190 2.073576 4.176921 5.247697 5.132754 21 H 3.719716 2.002191 5.342285 6.414532 6.596670 22 H 2.484980 2.100628 5.265700 5.735799 5.746355 16 17 18 19 20 16 H 0.000000 17 H 1.815887 0.000000 18 H 1.816193 1.808193 0.000000 19 C 6.554346 5.795300 4.826932 0.000000 20 H 6.137689 5.172046 4.388402 1.094947 0.000000 21 H 7.588139 6.739451 5.883730 1.094955 1.814534 22 H 6.607344 6.100403 4.851727 1.095574 1.803144 21 22 21 H 0.000000 22 H 1.815598 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2952387 0.7130145 0.5985314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3009292563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000221 -0.000162 0.000026 Rot= 1.000000 -0.000007 -0.000036 -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) = -0.183964285891 A.U. after 12 cycles NFock= 11 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=1.51D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.24D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.62D-06 Max=6.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=8.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.80D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.04D-08 Max=3.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=3.37D-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 -0.006959304 0.001410277 -0.005237240 2 1 -0.000453291 -0.000277627 -0.000316226 3 6 0.001045570 -0.006024838 0.003516340 4 1 0.001163107 -0.001305435 0.000267516 5 6 -0.001900984 0.002519588 0.009540605 6 1 -0.001527342 0.001142774 0.001155993 7 6 0.022929583 -0.001762365 -0.001042478 8 1 0.003896885 -0.000806052 -0.001348218 9 6 -0.007111619 0.001839149 -0.005436994 10 6 0.006801737 0.001495050 0.002429375 11 8 -0.005459592 -0.002187506 -0.003020059 12 8 -0.005000392 -0.000519370 -0.002427862 13 8 -0.002199072 0.005981493 0.000055096 14 8 -0.000751448 0.000496164 -0.000008837 15 6 -0.001292576 0.000719065 0.000398098 16 1 -0.000120840 0.000020373 0.000022996 17 1 -0.000120670 0.000066453 0.000036395 18 1 -0.000119743 0.000072211 0.000054046 19 6 -0.002309179 -0.002194431 0.000971408 20 1 -0.000008220 -0.000100820 0.000110062 21 1 -0.000171577 -0.000255924 0.000150659 22 1 -0.000331033 -0.000328225 0.000129323 ------------------------------------------------------------------- Cartesian Forces: Max 0.022929583 RMS 0.003993911 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 = 0.000000145 at pt 28 Maximum DWI gradient std dev = 0.002126422 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.01194 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539552 1.339091 -0.066945 2 1 0 -0.585257 1.593752 1.004856 3 6 0 0.454748 1.765820 -0.876203 4 1 0 0.456190 1.779424 -1.959445 5 6 0 1.644084 1.993773 -0.050108 6 1 0 2.231476 2.903258 -0.120303 7 6 0 1.803809 1.049699 0.907686 8 1 0 2.408445 1.222659 1.802494 9 6 0 -1.502711 0.313214 -0.451450 10 6 0 1.415456 -0.389077 0.767782 11 8 0 -1.434321 -0.472391 -1.368053 12 8 0 -2.472169 0.266083 0.520687 13 8 0 0.933199 -1.176547 1.546005 14 8 0 1.922410 -0.797163 -0.451762 15 6 0 1.761110 -2.195663 -0.813913 16 1 0 2.555964 -2.348147 -1.550883 17 1 0 1.882578 -2.841700 0.061687 18 1 0 0.764166 -2.311200 -1.256233 19 6 0 -3.507436 -0.731791 0.342770 20 1 0 -3.120661 -1.696276 0.687890 21 1 0 -4.315967 -0.363261 0.982604 22 1 0 -3.810285 -0.787797 -0.708618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102587 0.000000 3 C 1.351159 2.156294 0.000000 4 H 2.183335 3.147406 1.083328 0.000000 5 C 2.279728 2.498585 1.465918 2.258894 0.000000 6 H 3.182461 3.303752 2.240962 2.792326 1.084951 7 C 2.554407 2.452157 2.348416 3.251002 1.354311 8 H 3.492713 3.120286 3.359668 4.274748 2.147323 9 C 1.458747 2.145303 2.474293 2.874215 3.589940 10 C 2.739597 2.826777 2.875626 3.613911 2.529661 11 O 2.403115 3.258918 2.969863 2.999074 4.158788 12 O 2.287284 2.357448 3.573144 4.125111 4.500473 13 O 3.331522 3.205169 3.841033 4.610150 3.619926 14 O 3.282213 3.758538 2.983801 3.325915 2.833393 15 C 4.283165 4.813837 4.171788 4.337785 4.260102 16 H 5.037858 5.651340 4.668514 4.648959 4.683601 17 H 4.833454 5.162656 4.914019 5.241598 4.842642 18 H 4.054468 4.709789 4.106368 4.162038 4.556510 19 C 3.642082 3.792841 4.839717 5.226541 5.841337 20 H 4.055287 4.165695 5.216900 5.646479 6.071564 21 H 4.273274 4.212908 5.545077 6.001686 6.491865 22 H 3.953871 4.359882 4.973887 5.134004 6.157996 6 7 8 9 10 6 H 0.000000 7 C 2.162254 0.000000 8 H 2.559859 1.093700 0.000000 9 C 4.556549 3.650032 4.604833 0.000000 10 C 3.506287 1.496819 2.157394 3.239666 0.000000 11 O 5.137115 4.240428 5.262357 1.209137 3.562297 12 O 5.430455 4.364380 5.135996 1.373726 3.950180 13 O 4.594227 2.474184 2.828131 3.484662 1.207607 14 O 3.728069 2.296315 3.065547 3.600610 1.382325 15 C 5.167333 3.673976 4.353108 4.132599 2.425900 16 H 5.452440 4.260946 4.900771 4.976388 3.242672 17 H 5.758419 3.983078 4.452635 4.655854 2.594636 18 H 5.534790 4.130260 4.954555 3.560050 2.866247 19 C 6.809048 5.630468 6.399087 2.396194 4.953075 20 H 7.103115 5.642613 6.350868 2.820267 4.721388 21 H 7.399700 6.281220 6.957376 3.229325 5.735506 22 H 7.104427 6.124286 7.001444 2.569681 5.444916 11 12 13 14 15 11 O 0.000000 12 O 2.278116 0.000000 13 O 3.820042 3.837837 0.000000 14 O 3.494669 4.624768 2.261315 0.000000 15 C 3.672536 5.075629 2.700601 1.453607 0.000000 16 H 4.412965 6.033882 3.687374 2.003749 1.094609 17 H 4.319677 5.369621 2.424305 2.108400 1.094894 18 H 2.868287 4.502633 3.027961 2.069060 1.096765 19 C 2.700372 1.448857 4.622210 5.488059 5.589134 20 H 2.927206 2.073487 4.176153 5.247835 5.131909 21 H 3.720401 2.002257 5.341592 6.415842 6.596669 22 H 2.485868 2.100574 5.266412 5.738454 5.747488 16 17 18 19 20 16 H 0.000000 17 H 1.815881 0.000000 18 H 1.816238 1.808090 0.000000 19 C 6.554643 5.795082 4.826793 0.000000 20 H 6.136864 5.170738 4.387440 1.094958 0.000000 21 H 7.588265 6.738896 5.883419 1.094954 1.814536 22 H 6.608572 6.100868 4.852447 1.095569 1.803095 21 22 21 H 0.000000 22 H 1.815538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2961684 0.7113144 0.5974632 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1668067642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000201 -0.000159 0.000029 Rot= 1.000000 -0.000006 -0.000036 -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) = -0.185767720441 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=1.51D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.74D-05 Max=3.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.46D-06 Max=6.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=8.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.77D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.95D-08 Max=3.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.85D-09 Max=3.09D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006356732 0.001083998 -0.004607243 2 1 -0.000513210 -0.000171211 -0.000303916 3 6 0.001234860 -0.005675006 0.003713832 4 1 0.001107859 -0.001228784 0.000299909 5 6 -0.001665450 0.002378049 0.009062706 6 1 -0.001403261 0.001031289 0.001096515 7 6 0.021499183 -0.001658862 -0.001191361 8 1 0.003598447 -0.000729442 -0.001308779 9 6 -0.006642355 0.001568904 -0.005123089 10 6 0.006936259 0.001408943 0.002267002 11 8 -0.005665754 -0.001999142 -0.003098982 12 8 -0.005066261 -0.000436680 -0.002650038 13 8 -0.001972478 0.006213232 0.000130511 14 8 -0.000483587 0.000358358 -0.000104282 15 6 -0.001364554 0.000631912 0.000358623 16 1 -0.000133829 -0.000000517 0.000015085 17 1 -0.000131657 0.000058222 0.000033136 18 1 -0.000129970 0.000080300 0.000056010 19 6 -0.002335903 -0.002222398 0.000954617 20 1 -0.000003569 -0.000098102 0.000112925 21 1 -0.000167599 -0.000255591 0.000155447 22 1 -0.000340437 -0.000337472 0.000131370 ------------------------------------------------------------------- Cartesian Forces: Max 0.021499183 RMS 0.003801122 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 = 0.000000110 at pt 28 Maximum DWI gradient std dev = 0.002156668 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.18911 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544491 1.339848 -0.070441 2 1 0 -0.590409 1.592493 1.001998 3 6 0 0.455801 1.761342 -0.873106 4 1 0 0.466635 1.767883 -1.956627 5 6 0 1.642818 1.995647 -0.042965 6 1 0 2.218680 2.913045 -0.110022 7 6 0 1.820677 1.048369 0.906660 8 1 0 2.442238 1.216062 1.790670 9 6 0 -1.507916 0.314386 -0.455479 10 6 0 1.421115 -0.387964 0.769543 11 8 0 -1.437828 -0.473551 -1.369966 12 8 0 -2.475272 0.265844 0.519009 13 8 0 0.932073 -1.172701 1.546112 14 8 0 1.922203 -0.796988 -0.451854 15 6 0 1.759973 -2.195188 -0.813637 16 1 0 2.554606 -2.348257 -1.550776 17 1 0 1.881251 -2.841181 0.061992 18 1 0 0.762857 -2.310381 -1.255682 19 6 0 -3.509339 -0.733603 0.343536 20 1 0 -3.120669 -1.697215 0.688995 21 1 0 -4.317567 -0.365726 0.984126 22 1 0 -3.813616 -0.791098 -0.707349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102753 0.000000 3 C 1.350004 2.153852 0.000000 4 H 2.182495 3.146675 1.083594 0.000000 5 C 2.283670 2.498356 1.467326 2.257739 0.000000 6 H 3.179878 3.297184 2.239745 2.791237 1.085233 7 C 2.575598 2.473559 2.353463 3.248006 1.353055 8 H 3.521307 3.156050 3.367338 4.271972 2.146868 9 C 1.458772 2.144672 2.474728 2.874883 3.594987 10 C 2.748548 2.832397 2.872220 3.604263 2.528028 11 O 2.403171 3.257740 2.971102 2.999196 4.165123 12 O 2.286668 2.354992 3.572910 4.127919 4.501855 13 O 3.332625 3.203172 3.832501 4.597047 3.615073 14 O 3.285745 3.759857 2.978732 3.310828 2.836205 15 C 4.284784 4.813248 4.166357 4.322624 4.262717 16 H 5.039634 5.651308 4.664014 4.633244 4.687681 17 H 4.835573 5.162382 4.908110 5.226800 4.843839 18 H 4.054396 4.707534 4.101168 4.148652 4.559265 19 C 3.641552 3.790046 4.840176 5.230349 5.843194 20 H 4.054281 4.162015 5.214683 5.645793 6.071558 21 H 4.272845 4.210303 5.546059 6.007405 6.492857 22 H 3.953956 4.358032 4.976982 5.140976 6.162794 6 7 8 9 10 6 H 0.000000 7 C 2.160802 0.000000 8 H 2.557803 1.093587 0.000000 9 C 4.556302 3.670652 4.632701 0.000000 10 C 3.508049 1.497165 2.158307 3.251645 0.000000 11 O 5.140675 4.256421 5.281981 1.209150 3.571887 12 O 5.425545 4.383810 5.167392 1.373958 3.958796 13 O 4.592543 2.476220 2.836652 3.488745 1.207490 14 O 3.737525 2.293733 3.058058 3.605673 1.382100 15 C 5.176826 3.672025 4.345633 4.135860 2.426385 16 H 5.465338 4.256138 4.886948 4.979300 3.242134 17 H 5.766677 3.980670 4.445701 4.659596 2.594345 18 H 5.542214 4.132301 4.953421 3.561761 2.868890 19 C 6.805436 5.648150 6.427803 2.396330 4.960879 20 H 7.099407 5.657076 6.375485 2.820874 4.727413 21 H 7.393918 6.299501 6.989101 3.229420 5.742736 22 H 7.103947 6.142794 7.028833 2.569394 5.454002 11 12 13 14 15 11 O 0.000000 12 O 2.278425 0.000000 13 O 3.822140 3.838535 0.000000 14 O 3.498192 4.627091 2.261279 0.000000 15 C 3.674162 5.076409 2.701725 1.453330 0.000000 16 H 4.414379 6.034667 3.688532 2.003497 1.094644 17 H 4.321164 5.370453 2.426392 2.108184 1.094871 18 H 2.868802 4.502438 3.028696 2.068956 1.096774 19 C 2.700902 1.448786 4.622243 5.489836 5.589358 20 H 2.927222 2.073412 4.175462 5.248095 5.130940 21 H 3.721059 2.002316 5.340951 6.417379 6.596619 22 H 2.486819 2.100535 5.267378 5.741509 5.748710 16 17 18 19 20 16 H 0.000000 17 H 1.815875 0.000000 18 H 1.816282 1.807987 0.000000 19 C 6.554918 5.794792 4.826529 0.000000 20 H 6.135893 5.169236 4.386288 1.094967 0.000000 21 H 7.588342 6.738216 5.882954 1.094954 1.814534 22 H 6.609869 6.101331 4.853144 1.095559 1.803053 21 22 21 H 0.000000 22 H 1.815488 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2971553 0.7095608 0.5963578 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0290591668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000181 -0.000157 0.000033 Rot= 1.000000 -0.000004 -0.000036 -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) = -0.187471737008 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.20D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.31D-06 Max=6.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.94D-07 Max=8.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.74D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.88D-08 Max=3.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.71D-09 Max=3.20D-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 -0.005797416 0.000786923 -0.004012879 2 1 -0.000555443 -0.000088258 -0.000286744 3 6 0.001368597 -0.005346497 0.003884123 4 1 0.001049339 -0.001157379 0.000327984 5 6 -0.001416130 0.002218161 0.008579039 6 1 -0.001281791 0.000926328 0.001035589 7 6 0.020085043 -0.001537659 -0.001294507 8 1 0.003304818 -0.000654307 -0.001255986 9 6 -0.006178012 0.001310773 -0.004801499 10 6 0.006989003 0.001335817 0.002082084 11 8 -0.005831375 -0.001800949 -0.003169320 12 8 -0.005108947 -0.000349533 -0.002849623 13 8 -0.001710956 0.006411665 0.000204621 14 8 -0.000201534 0.000217815 -0.000190372 15 6 -0.001434941 0.000538798 0.000318634 16 1 -0.000146850 -0.000022063 0.000007114 17 1 -0.000142635 0.000049394 0.000029772 18 1 -0.000140062 0.000088598 0.000057895 19 6 -0.002342711 -0.002234896 0.000928638 20 1 0.000001428 -0.000094665 0.000114581 21 1 -0.000162555 -0.000253782 0.000158620 22 1 -0.000346870 -0.000344285 0.000132235 ------------------------------------------------------------------- Cartesian Forces: Max 0.020085043 RMS 0.003612505 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 = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.002180846 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.36627 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549265 1.340406 -0.073650 2 1 0 -0.596225 1.591902 0.999161 3 6 0 0.457013 1.756868 -0.869689 4 1 0 0.477098 1.756355 -1.953373 5 6 0 1.641692 1.997494 -0.035811 6 1 0 2.206324 2.922370 -0.099750 7 6 0 1.837356 1.047067 0.905506 8 1 0 2.475094 1.209816 1.778702 9 6 0 -1.513041 0.315413 -0.459474 10 6 0 1.427130 -0.386840 0.771243 11 8 0 -1.441639 -0.474650 -1.372037 12 8 0 -2.478582 0.265648 0.517110 13 8 0 0.931057 -1.168507 1.546273 14 8 0 1.922168 -0.796894 -0.452004 15 6 0 1.758707 -2.194765 -0.813380 16 1 0 2.553034 -2.348595 -1.550745 17 1 0 1.879732 -2.840724 0.062280 18 1 0 0.761367 -2.309427 -1.255079 19 6 0 -3.511354 -0.735529 0.344322 20 1 0 -3.120625 -1.698175 0.690177 21 1 0 -4.319209 -0.368314 0.985764 22 1 0 -3.817199 -0.794655 -0.706002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102896 0.000000 3 C 1.348968 2.151541 0.000000 4 H 2.181695 3.145874 1.083870 0.000000 5 C 2.287682 2.498789 1.468578 2.256429 0.000000 6 H 3.177508 3.291205 2.238591 2.790292 1.085492 7 C 2.596296 2.495584 2.358069 3.244470 1.351915 8 H 3.548945 3.191657 3.374299 4.268381 2.146498 9 C 1.458882 2.144200 2.475315 2.875535 3.600171 10 C 2.757419 2.839249 2.868671 3.594354 2.526346 11 O 2.403449 3.256983 2.972693 2.999481 4.171801 12 O 2.286125 2.352571 3.572767 4.130561 4.503517 13 O 3.333188 3.201840 3.823534 4.583494 3.609924 14 O 3.289252 3.762251 2.973692 3.295667 2.839100 15 C 4.286184 4.813508 4.160888 4.307373 4.265366 16 H 5.041309 5.652201 4.659611 4.617601 4.691914 17 H 4.837390 5.162972 4.902096 5.211849 4.845063 18 H 4.053987 4.705850 4.095841 4.135095 4.561925 19 C 3.641178 3.787311 4.840847 5.234179 5.845323 20 H 4.053184 4.158446 5.212485 5.644975 6.071630 21 H 4.272536 4.207521 5.547198 6.013095 6.494075 22 H 3.954460 4.356364 4.980558 5.148259 6.168043 6 7 8 9 10 6 H 0.000000 7 C 2.159500 0.000000 8 H 2.556103 1.093466 0.000000 9 C 4.556237 3.691023 4.659894 0.000000 10 C 3.509507 1.497465 2.159285 3.263805 0.000000 11 O 5.144520 4.272544 5.301451 1.209160 3.582066 12 O 5.420980 4.403270 5.198266 1.374213 3.967985 13 O 4.590312 2.478049 2.845082 3.492657 1.207378 14 O 3.746699 2.291335 3.051010 3.610809 1.381861 15 C 5.186010 3.670181 4.338579 4.138910 2.426843 16 H 5.478016 4.251574 4.873764 4.982045 3.241569 17 H 5.774613 3.978409 4.439305 4.663081 2.594036 18 H 5.549269 4.134239 4.952349 3.563103 2.871509 19 C 6.802151 5.665799 6.455956 2.396627 4.969151 20 H 7.095760 5.671358 6.399482 2.821446 4.733735 21 H 7.388472 6.317677 7.020100 3.229671 5.750371 22 H 7.103988 6.161404 7.055821 2.569469 5.463658 11 12 13 14 15 11 O 0.000000 12 O 2.278632 0.000000 13 O 3.824612 3.839481 0.000000 14 O 3.502214 4.629770 2.261306 0.000000 15 C 3.676019 5.077248 2.702993 1.453051 0.000000 16 H 4.415996 6.035515 3.689843 2.003247 1.094681 17 H 4.322855 5.371341 2.428688 2.107968 1.094847 18 H 2.869377 4.502103 3.029533 2.068851 1.096783 19 C 2.701418 1.448733 4.622464 5.491908 5.589560 20 H 2.927240 2.073348 4.174875 5.248490 5.129831 21 H 3.721685 2.002362 5.340391 6.419162 6.596507 22 H 2.487829 2.100510 5.268629 5.744985 5.750006 16 17 18 19 20 16 H 0.000000 17 H 1.815868 0.000000 18 H 1.816322 1.807886 0.000000 19 C 6.555155 5.794410 4.826114 0.000000 20 H 6.134753 5.167518 4.384919 1.094976 0.000000 21 H 7.588354 6.737395 5.882308 1.094954 1.814526 22 H 6.611218 6.101777 4.853791 1.095545 1.803020 21 22 21 H 0.000000 22 H 1.815448 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2982015 0.7077541 0.5952168 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8879893621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000161 -0.000157 0.000039 Rot= 1.000000 -0.000003 -0.000036 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) = -0.189078955213 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.51D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=2.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.17D-06 Max=5.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=8.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.71D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.82D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=3.30D-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 -0.005280449 0.000516238 -0.003454216 2 1 -0.000582424 -0.000025894 -0.000266158 3 6 0.001453787 -0.005041482 0.004024295 4 1 0.000988274 -0.001090630 0.000351615 5 6 -0.001163996 0.002046627 0.008093161 6 1 -0.001164774 0.000828482 0.000973537 7 6 0.018702914 -0.001403988 -0.001354711 8 1 0.003020618 -0.000582043 -0.001192535 9 6 -0.005728233 0.001070008 -0.004479910 10 6 0.006969937 0.001274960 0.001881053 11 8 -0.005954573 -0.001595954 -0.003230457 12 8 -0.005130013 -0.000259853 -0.003022555 13 8 -0.001421546 0.006572985 0.000276096 14 8 0.000088981 0.000077116 -0.000265205 15 6 -0.001503541 0.000442568 0.000279737 16 1 -0.000159754 -0.000043738 -0.000000688 17 1 -0.000153531 0.000040193 0.000026420 18 1 -0.000149915 0.000097082 0.000059746 19 6 -0.002331327 -0.002232620 0.000893861 20 1 0.000006672 -0.000090602 0.000114961 21 1 -0.000156796 -0.000250798 0.000160062 22 1 -0.000350311 -0.000348654 0.000131891 ------------------------------------------------------------------- Cartesian Forces: Max 0.018702914 RMS 0.003429785 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 = 0.000000060 at pt 27 Maximum DWI gradient std dev = 0.002197007 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.54344 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553880 1.340761 -0.076561 2 1 0 -0.602624 1.591857 0.996390 3 6 0 0.458360 1.752387 -0.865949 4 1 0 0.487532 1.744819 -1.949685 5 6 0 1.640724 1.999297 -0.028661 6 1 0 2.194436 2.931231 -0.089525 7 6 0 1.853821 1.045809 0.904248 8 1 0 2.506938 1.203941 1.766696 9 6 0 -1.518080 0.316291 -0.463424 10 6 0 1.433470 -0.385695 0.772859 11 8 0 -1.445756 -0.475674 -1.374273 12 8 0 -2.482103 0.265501 0.514984 13 8 0 0.930184 -1.163958 1.546493 14 8 0 1.922332 -0.796890 -0.452210 15 6 0 1.757301 -2.194405 -0.813141 16 1 0 2.551226 -2.349189 -1.550795 17 1 0 1.878000 -2.840339 0.062550 18 1 0 0.759679 -2.308321 -1.254419 19 6 0 -3.513475 -0.737564 0.345120 20 1 0 -3.120520 -1.699148 0.691430 21 1 0 -4.320888 -0.371025 0.987510 22 1 0 -3.821026 -0.798466 -0.704585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103018 0.000000 3 C 1.348035 2.149363 0.000000 4 H 2.180916 3.145027 1.084154 0.000000 5 C 2.291779 2.499869 1.469694 2.254982 0.000000 6 H 3.175374 3.285830 2.237514 2.789496 1.085726 7 C 2.616488 2.518091 2.362237 3.240415 1.350877 8 H 3.575601 3.226953 3.380575 4.264040 2.146212 9 C 1.459069 2.143871 2.476027 2.876133 3.605492 10 C 2.766175 2.847167 2.864948 3.584150 2.524594 11 O 2.403941 3.256623 2.974610 2.999882 4.178817 12 O 2.285640 2.350194 3.572692 4.133002 4.505474 13 O 3.333221 3.201035 3.814127 4.569484 3.604464 14 O 3.292763 3.765628 2.968705 3.280452 2.842070 15 C 4.287366 4.814502 4.155383 4.292032 4.268037 16 H 5.042894 5.653916 4.655323 4.602048 4.696301 17 H 4.838904 5.164292 4.895981 5.196746 4.846308 18 H 4.053219 4.704614 4.090361 4.121335 4.564460 19 C 3.640941 3.784628 4.841696 5.237978 5.847725 20 H 4.051975 4.154939 5.210269 5.643974 6.071777 21 H 4.272330 4.204577 5.548459 6.018705 6.495525 22 H 3.955369 4.354890 4.984579 5.155797 6.173740 6 7 8 9 10 6 H 0.000000 7 C 2.158337 0.000000 8 H 2.554749 1.093336 0.000000 9 C 4.556367 3.711124 4.686377 0.000000 10 C 3.510666 1.497719 2.160322 3.276100 0.000000 11 O 5.148648 4.288796 5.320769 1.209168 3.592800 12 O 5.416785 4.422742 5.228574 1.374482 3.977722 13 O 4.587533 2.479648 2.853347 3.496412 1.207269 14 O 3.755591 2.289151 3.044443 3.616038 1.381615 15 C 5.194887 3.668478 4.332006 4.141741 2.427281 16 H 5.490487 4.247308 4.861321 4.984618 3.240996 17 H 5.782238 3.976328 4.433495 4.666297 2.593727 18 H 5.555935 4.136083 4.951367 3.564049 2.874080 19 C 6.799207 5.683389 6.483494 2.397072 4.977855 20 H 7.092183 5.685434 6.422804 2.821967 4.740318 21 H 7.383383 6.335722 7.050309 3.230068 5.758379 22 H 7.104556 6.180095 7.082372 2.569903 5.473842 11 12 13 14 15 11 O 0.000000 12 O 2.278738 0.000000 13 O 3.827492 3.840712 0.000000 14 O 3.506764 4.632837 2.261395 0.000000 15 C 3.678108 5.078149 2.704406 1.452775 0.000000 16 H 4.417814 6.036427 3.691307 2.003005 1.094719 17 H 4.324749 5.372285 2.431192 2.107754 1.094821 18 H 2.870000 4.501610 3.030470 2.068750 1.096793 19 C 2.701919 1.448697 4.622901 5.494292 5.589726 20 H 2.927261 2.073296 4.174418 5.249032 5.128563 21 H 3.722278 2.002392 5.339940 6.421210 6.596320 22 H 2.488892 2.100497 5.270193 5.748900 5.751362 16 17 18 19 20 16 H 0.000000 17 H 1.815860 0.000000 18 H 1.816357 1.807788 0.000000 19 C 6.555336 5.793920 4.825520 0.000000 20 H 6.133420 5.165561 4.383305 1.094982 0.000000 21 H 7.588286 6.736414 5.881455 1.094957 1.814512 22 H 6.612595 6.102183 4.854362 1.095526 1.802996 21 22 21 H 0.000000 22 H 1.815421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993084 0.7058954 0.5940414 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7439180941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000140 -0.000158 0.000045 Rot= 1.000000 -0.000002 -0.000035 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) = -0.190592851191 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.51D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=5.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.03D-06 Max=5.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.49D-07 Max=7.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.69D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.77D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.50D-09 Max=3.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004803964 0.000269092 -0.002931341 2 1 -0.000596427 0.000018779 -0.000243322 3 6 0.001496988 -0.004760813 0.004132413 4 1 0.000925392 -0.001027973 0.000370741 5 6 -0.000918452 0.001869348 0.007608471 6 1 -0.001053648 0.000738092 0.000910768 7 6 0.017365317 -0.001262401 -0.001376635 8 1 0.002749393 -0.000513625 -0.001121195 9 6 -0.005300280 0.000850619 -0.004164448 10 6 0.006889824 0.001224920 0.001670715 11 8 -0.006034564 -0.001386585 -0.003281530 12 8 -0.005130927 -0.000169554 -0.003165991 13 8 -0.001111704 0.006693824 0.000343746 14 8 0.000382466 -0.000061255 -0.000327410 15 6 -0.001570059 0.000346052 0.000243478 16 1 -0.000172407 -0.000065063 -0.000008108 17 1 -0.000164277 0.000030854 0.000023198 18 1 -0.000159425 0.000105736 0.000061612 19 6 -0.002303810 -0.002216498 0.000850771 20 1 0.000012037 -0.000086014 0.000114023 21 1 -0.000150651 -0.000246918 0.000159709 22 1 -0.000350823 -0.000350617 0.000130334 ------------------------------------------------------------------- Cartesian Forces: Max 0.017365317 RMS 0.003254217 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 = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002203593 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.72061 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558341 1.340908 -0.079163 2 1 0 -0.609522 1.592239 0.993724 3 6 0 0.459817 1.747887 -0.861886 4 1 0 0.497888 1.733264 -1.945568 5 6 0 1.639927 2.001043 -0.021534 6 1 0 2.183036 2.939630 -0.079386 7 6 0 1.870045 1.044611 0.902909 8 1 0 2.537709 1.198455 1.754754 9 6 0 -1.523032 0.317023 -0.467320 10 6 0 1.440106 -0.384521 0.774368 11 8 0 -1.450172 -0.476608 -1.376682 12 8 0 -2.485838 0.265412 0.512632 13 8 0 0.929487 -1.159052 1.546775 14 8 0 1.922719 -0.796985 -0.452469 15 6 0 1.755744 -2.194116 -0.812920 16 1 0 2.549162 -2.350063 -1.550932 17 1 0 1.876038 -2.840038 0.062802 18 1 0 0.757776 -2.307045 -1.253696 19 6 0 -3.515695 -0.739705 0.345923 20 1 0 -3.120346 -1.700129 0.692744 21 1 0 -4.322600 -0.373856 0.989350 22 1 0 -3.825082 -0.802524 -0.703106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103119 0.000000 3 C 1.347195 2.147324 0.000000 4 H 2.180145 3.144151 1.084449 0.000000 5 C 2.295971 2.501578 1.470694 2.253413 0.000000 6 H 3.173494 3.281069 2.236525 2.788849 1.085938 7 C 2.636155 2.540944 2.365976 3.235874 1.349930 8 H 3.601259 3.261794 3.386196 4.259023 2.146010 9 C 1.459327 2.143671 2.476842 2.876642 3.610949 10 C 2.774781 2.855989 2.861024 3.573632 2.522757 11 O 2.404638 3.256631 2.976819 3.000350 4.186155 12 O 2.285204 2.347867 3.572662 4.135209 4.507736 13 O 3.332732 3.200628 3.804279 4.555023 3.598683 14 O 3.296301 3.769896 2.963795 3.265218 2.845107 15 C 4.288330 4.816111 4.149845 4.276611 4.270721 16 H 5.044398 5.656351 4.651166 4.586614 4.700839 17 H 4.840110 5.166209 4.889764 5.181500 4.847569 18 H 4.052067 4.703702 4.084699 4.107350 4.566840 19 C 3.640823 3.781990 4.842687 5.241694 5.850399 20 H 4.050631 4.151447 5.207999 5.642738 6.071990 21 H 4.272211 4.201487 5.549809 6.024185 6.497212 22 H 3.956666 4.353613 4.989005 5.163526 6.179875 6 7 8 9 10 6 H 0.000000 7 C 2.157305 0.000000 8 H 2.553734 1.093199 0.000000 9 C 4.556699 3.730936 4.712128 0.000000 10 C 3.511527 1.497928 2.161412 3.288486 0.000000 11 O 5.153044 4.305170 5.339937 1.209173 3.604054 12 O 5.412977 4.442205 5.258276 1.374760 3.987976 13 O 4.584210 2.480997 2.861376 3.500032 1.207163 14 O 3.764206 2.287204 3.038392 3.621386 1.381366 15 C 5.203460 3.666945 4.325963 4.144349 2.427703 16 H 5.502759 4.243390 4.849709 4.987016 3.240429 17 H 5.789563 3.974459 4.428311 4.669234 2.593440 18 H 5.562191 4.137836 4.950501 3.564576 2.876581 19 C 6.796612 5.700896 6.510374 2.397654 4.986951 20 H 7.088682 5.699278 6.445404 2.822421 4.747126 21 H 7.378665 6.353611 7.079679 3.230601 5.766725 22 H 7.105648 6.198844 7.108453 2.570684 5.484511 11 12 13 14 15 11 O 0.000000 12 O 2.278751 0.000000 13 O 3.830811 3.842264 0.000000 14 O 3.511867 4.636322 2.261543 0.000000 15 C 3.680429 5.079112 2.705959 1.452508 0.000000 16 H 4.419827 6.037403 3.692918 2.002774 1.094758 17 H 4.326845 5.373279 2.433896 2.107546 1.094795 18 H 2.870655 4.500942 3.031502 2.068656 1.096803 19 C 2.702402 1.448674 4.623585 5.497005 5.589838 20 H 2.927287 2.073256 4.174120 5.249732 5.127114 21 H 3.722837 2.002403 5.339633 6.423542 6.596043 22 H 2.490005 2.100495 5.272097 5.753266 5.752756 16 17 18 19 20 16 H 0.000000 17 H 1.815849 0.000000 18 H 1.816388 1.807694 0.000000 19 C 6.555441 5.793302 4.824716 0.000000 20 H 6.131869 5.163339 4.381416 1.094988 0.000000 21 H 7.588119 6.735255 5.880365 1.094961 1.814494 22 H 6.613975 6.102528 4.854824 1.095504 1.802982 21 22 21 H 0.000000 22 H 1.815404 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3004770 0.7039863 0.5928336 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5971893351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000118 -0.000161 0.000052 Rot= 1.000000 -0.000001 -0.000035 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) = -0.192017547776 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.51D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.49D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.58D-05 Max=2.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=5.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=7.90D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.67D-07 Max=1.18D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.72D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.42D-09 Max=3.39D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004365694 0.000042937 -0.002444424 2 1 -0.000599507 0.000048525 -0.000219157 3 6 0.001504286 -0.004504229 0.004207415 4 1 0.000861431 -0.000968915 0.000385354 5 6 -0.000687207 0.001691405 0.007128202 6 1 -0.000949503 0.000655302 0.000847783 7 6 0.016082142 -0.001116876 -0.001366204 8 1 0.002493723 -0.000449665 -0.001044699 9 6 -0.004899231 0.000655359 -0.003859651 10 6 0.006759733 0.001183806 0.001457829 11 8 -0.006071671 -0.001174817 -0.003321616 12 8 -0.005113113 -0.000080510 -0.003278298 13 8 -0.000789046 0.006771409 0.000406587 14 8 0.000673785 -0.000194974 -0.000376027 15 6 -0.001634122 0.000251979 0.000211258 16 1 -0.000184684 -0.000085607 -0.000014957 17 1 -0.000174798 0.000021607 0.000020220 18 1 -0.000168485 0.000114548 0.000063558 19 6 -0.002262472 -0.002187646 0.000799917 20 1 0.000017380 -0.000081007 0.000111769 21 1 -0.000144405 -0.000242377 0.000157560 22 1 -0.000348542 -0.000350256 0.000127580 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082142 RMS 0.003086650 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.002199913 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.89778 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562650 1.340840 -0.081444 2 1 0 -0.616840 1.592936 0.991200 3 6 0 0.461359 1.743357 -0.857507 4 1 0 0.508109 1.721685 -1.941036 5 6 0 1.639308 2.002718 -0.014450 6 1 0 2.172136 2.947572 -0.069379 7 6 0 1.886000 1.043488 0.901515 8 1 0 2.567361 1.193368 1.742970 9 6 0 -1.527898 0.317612 -0.471155 10 6 0 1.447006 -0.383310 0.775754 11 8 0 -1.454880 -0.477437 -1.379270 12 8 0 -2.489788 0.265384 0.510057 13 8 0 0.928998 -1.153795 1.547122 14 8 0 1.923355 -0.797187 -0.452777 15 6 0 1.754023 -2.193902 -0.812716 16 1 0 2.546820 -2.351239 -1.551159 17 1 0 1.873824 -2.839831 0.063034 18 1 0 0.755643 -2.305579 -1.252903 19 6 0 -3.518007 -0.741946 0.346721 20 1 0 -3.120095 -1.701110 0.694106 21 1 0 -4.324346 -0.376807 0.991271 22 1 0 -3.829351 -0.806822 -0.701578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103201 0.000000 3 C 1.346436 2.145427 0.000000 4 H 2.179370 3.143262 1.084754 0.000000 5 C 2.300259 2.503888 1.471590 2.251738 0.000000 6 H 3.171875 3.276927 2.235629 2.788348 1.086127 7 C 2.655281 2.564009 2.369299 3.230887 1.349063 8 H 3.625907 3.296050 3.391197 4.253415 2.145892 9 C 1.459648 2.143586 2.477733 2.877029 3.616539 10 C 2.783199 2.865558 2.856878 3.562791 2.520819 11 O 2.405526 3.256974 2.979284 3.000840 4.193793 12 O 2.284806 2.345598 3.572661 4.137156 4.510307 13 O 3.331733 3.200500 3.793998 4.540130 3.592579 14 O 3.299889 3.774963 2.958987 3.250008 2.848206 15 C 4.289072 4.818220 4.144273 4.261130 4.273407 16 H 5.045822 5.659404 4.647152 4.571330 4.705528 17 H 4.841001 5.168590 4.883449 5.166130 4.848843 18 H 4.050504 4.702992 4.078827 4.093123 4.569032 19 C 3.640804 3.779391 4.843785 5.245276 5.853334 20 H 4.049131 4.147927 5.205639 5.641220 6.072257 21 H 4.272163 4.198272 5.551221 6.029487 6.499137 22 H 3.958327 4.352535 4.993788 5.171379 6.186428 6 7 8 9 10 6 H 0.000000 7 C 2.156396 0.000000 8 H 2.553046 1.093052 0.000000 9 C 4.557232 3.750443 4.737134 0.000000 10 C 3.512098 1.498093 2.162548 3.300928 0.000000 11 O 5.157688 4.321652 5.358955 1.209177 3.615789 12 O 5.409567 4.461638 5.287342 1.375040 3.998718 13 O 4.580358 2.482079 2.869105 3.503544 1.207058 14 O 3.772546 2.285517 3.032880 3.626880 1.381119 15 C 5.211730 3.665611 4.320492 4.146731 2.428115 16 H 5.514840 4.239866 4.839003 4.989239 3.239886 17 H 5.796599 3.972829 4.423785 4.671886 2.593191 18 H 5.568014 4.139502 4.949769 3.564663 2.878985 19 C 6.794366 5.718292 6.536563 2.398357 4.996403 20 H 7.085257 5.712865 6.467246 2.822793 4.754122 21 H 7.374331 6.371318 7.108173 3.231258 5.775378 22 H 7.107250 6.217620 7.134038 2.571796 5.495618 11 12 13 14 15 11 O 0.000000 12 O 2.278678 0.000000 13 O 3.834593 3.844174 0.000000 14 O 3.517542 4.640252 2.261749 0.000000 15 C 3.682974 5.080133 2.707641 1.452254 0.000000 16 H 4.422023 6.038440 3.694667 2.002556 1.094797 17 H 4.329136 5.374319 2.436786 2.107347 1.094767 18 H 2.871322 4.500078 3.032622 2.068574 1.096813 19 C 2.702869 1.448663 4.624547 5.500060 5.589881 20 H 2.927320 2.073225 4.174008 5.250600 5.125464 21 H 3.723362 2.002393 5.339504 6.426177 6.595663 22 H 2.491159 2.100503 5.274365 5.758091 5.754165 16 17 18 19 20 16 H 0.000000 17 H 1.815838 0.000000 18 H 1.816413 1.807608 0.000000 19 C 6.555448 5.792533 4.823674 0.000000 20 H 6.130074 5.160830 4.379221 1.094992 0.000000 21 H 7.587836 6.733901 5.879011 1.094967 1.814472 22 H 6.615329 6.102783 4.855142 1.095479 1.802978 21 22 21 H 0.000000 22 H 1.815398 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3017072 0.7020292 0.5915954 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4481724050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000096 -0.000164 0.000060 Rot= 1.000000 -0.000001 -0.000035 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) = -0.193357617470 A.U. after 12 cycles NFock= 11 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=1.51D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.78D-06 Max=5.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.07D-07 Max=7.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.66D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.68D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-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 -0.003963282 -0.000164237 -0.001993674 2 1 -0.000593496 0.000065883 -0.000194382 3 6 0.001481278 -0.004270559 0.004249067 4 1 0.000797130 -0.000913041 0.000395519 5 6 -0.000476213 0.001517000 0.006655387 6 1 -0.000853123 0.000580100 0.000785158 7 6 0.014861021 -0.000970820 -0.001330074 8 1 0.002255342 -0.000390475 -0.000965623 9 6 -0.004528204 0.000485695 -0.003568673 10 6 0.006590575 0.001149440 0.001248759 11 8 -0.006067298 -0.000962283 -0.003349817 12 8 -0.005078000 0.000005482 -0.003358976 13 8 -0.000461028 0.006803820 0.000463847 14 8 0.000958242 -0.000321970 -0.000410455 15 6 -0.001695265 0.000162870 0.000184286 16 1 -0.000196474 -0.000105008 -0.000021068 17 1 -0.000185019 0.000012676 0.000017592 18 1 -0.000176991 0.000123503 0.000065639 19 6 -0.002209757 -0.002147342 0.000741930 20 1 0.000022534 -0.000075693 0.000108232 21 1 -0.000138296 -0.000237355 0.000153660 22 1 -0.000343675 -0.000347687 0.000123665 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861021 RMS 0.002927581 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 = 0.000000017 at pt 24 Maximum DWI gradient std dev = 0.002185925 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.07494 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566810 1.340549 -0.083394 2 1 0 -0.624494 1.593840 0.988851 3 6 0 0.462962 1.738786 -0.852825 4 1 0 0.518140 1.710083 -1.936108 5 6 0 1.638868 2.004312 -0.007432 6 1 0 2.161739 2.955063 -0.059551 7 6 0 1.901664 1.042453 0.900087 8 1 0 2.595862 1.188692 1.731427 9 6 0 -1.532682 0.318066 -0.474921 10 6 0 1.454142 -0.382054 0.777001 11 8 0 -1.459866 -0.478142 -1.382039 12 8 0 -2.493952 0.265424 0.507265 13 8 0 0.928748 -1.148199 1.547536 14 8 0 1.924261 -0.797503 -0.453127 15 6 0 1.752129 -2.193770 -0.812525 16 1 0 2.544182 -2.352735 -1.551476 17 1 0 1.871339 -2.839725 0.063250 18 1 0 0.753267 -2.303904 -1.252033 19 6 0 -3.520402 -0.744278 0.347501 20 1 0 -3.119762 -1.702086 0.695501 21 1 0 -4.326125 -0.379876 0.993251 22 1 0 -3.833812 -0.811344 -0.700015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103265 0.000000 3 C 1.345751 2.143674 0.000000 4 H 2.178583 3.142374 1.085067 0.000000 5 C 2.304641 2.506766 1.472396 2.249976 0.000000 6 H 3.170521 3.273403 2.234829 2.787985 1.086295 7 C 2.673847 2.587156 2.372223 3.225503 1.348268 8 H 3.649538 3.329603 3.395619 4.247304 2.145858 9 C 1.460025 2.143603 2.478679 2.877265 3.622251 10 C 2.791396 2.875720 2.852496 3.551634 2.518771 11 O 2.406588 3.257619 2.981963 3.001305 4.201700 12 O 2.284436 2.343393 3.572671 4.138818 4.513187 13 O 3.330239 3.200541 3.783302 4.524837 3.586158 14 O 3.303544 3.780737 2.954304 3.234872 2.851362 15 C 4.289582 4.820713 4.138668 4.245614 4.276084 16 H 5.047166 5.662969 4.643289 4.556235 4.710364 17 H 4.841566 5.171307 4.877036 5.150664 4.850128 18 H 4.048500 4.702360 4.072712 4.078644 4.571001 19 C 3.640862 3.776825 4.844953 5.248674 5.856517 20 H 4.047452 4.144339 5.203155 5.639379 6.072567 21 H 4.272175 4.194956 5.552664 6.034566 6.501298 22 H 3.960324 4.351655 4.998877 5.179287 6.193369 6 7 8 9 10 6 H 0.000000 7 C 2.155603 0.000000 8 H 2.552672 1.092897 0.000000 9 C 4.557964 3.769631 4.761390 0.000000 10 C 3.512388 1.498214 2.163723 3.313396 0.000000 11 O 5.162548 4.338224 5.377819 1.209179 3.627965 12 O 5.406561 4.481018 5.315751 1.375319 4.009917 13 O 4.575998 2.482884 2.876481 3.506979 1.206955 14 O 3.780616 2.284105 3.027920 3.632550 1.380879 15 C 5.219697 3.664497 4.315626 4.148888 2.428519 16 H 5.526738 4.236778 4.829268 4.991289 3.239379 17 H 5.803360 3.971463 4.419943 4.674251 2.592998 18 H 5.573378 4.141079 4.949183 3.564293 2.881269 19 C 6.792462 5.735552 6.562035 2.399163 5.006172 20 H 7.081906 5.726174 6.488305 2.823070 4.761273 21 H 7.370386 6.388823 7.135771 3.232024 5.784311 22 H 7.109335 6.236391 7.159104 2.573215 5.507116 11 12 13 14 15 11 O 0.000000 12 O 2.278530 0.000000 13 O 3.838863 3.846475 0.000000 14 O 3.523802 4.644650 2.262010 0.000000 15 C 3.685734 5.081209 2.709440 1.452018 0.000000 16 H 4.424388 6.039534 3.696540 2.002353 1.094836 17 H 4.331612 5.375394 2.439845 2.107159 1.094738 18 H 2.871979 4.499000 3.033815 2.068507 1.096824 19 C 2.703322 1.448662 4.625816 5.503471 5.589836 20 H 2.927365 2.073202 4.174109 5.251645 5.123593 21 H 3.723856 2.002362 5.339592 6.429133 6.595165 22 H 2.492349 2.100518 5.277020 5.763380 5.755562 16 17 18 19 20 16 H 0.000000 17 H 1.815824 0.000000 18 H 1.816433 1.807529 0.000000 19 C 6.555336 5.791594 4.822363 0.000000 20 H 6.128010 5.158008 4.376691 1.094995 0.000000 21 H 7.587419 6.732334 5.877364 1.094976 1.814444 22 H 6.616622 6.102922 4.855281 1.095451 1.802985 21 22 21 H 0.000000 22 H 1.815402 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3029985 0.7000269 0.5903289 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.2972559355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000074 -0.000168 0.000067 Rot= 1.000000 0.000000 -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) = -0.194617931277 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.51D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.87D-07 Max=7.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.64D-07 Max=1.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.64D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003594475 -0.000353861 -0.001579236 2 1 -0.000580024 0.000073149 -0.000169548 3 6 0.001433126 -0.004057933 0.004257897 4 1 0.000733207 -0.000859995 0.000401376 5 6 -0.000289682 0.001349436 0.006192819 6 1 -0.000765007 0.000512330 0.000723508 7 6 0.013707558 -0.000827107 -0.001275137 8 1 0.002035244 -0.000336131 -0.000886293 9 6 -0.004188627 0.000341952 -0.003293366 10 6 0.006392662 0.001119565 0.001049176 11 8 -0.006023829 -0.000750454 -0.003365444 12 8 -0.005027041 0.000086731 -0.003408537 13 8 -0.000134634 0.006790189 0.000514959 14 8 0.001231704 -0.000440494 -0.000430415 15 6 -0.001752966 0.000080937 0.000163517 16 1 -0.000207681 -0.000122960 -0.000026312 17 1 -0.000194859 0.000004264 0.000015399 18 1 -0.000184843 0.000132575 0.000067908 19 6 -0.002148165 -0.002096956 0.000677492 20 1 0.000027331 -0.000070186 0.000103485 21 1 -0.000132513 -0.000231989 0.000148106 22 1 -0.000336487 -0.000343062 0.000118647 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707558 RMS 0.002777196 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.002162242 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.25210 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570821 1.340028 -0.085004 2 1 0 -0.632403 1.594847 0.986709 3 6 0 0.464598 1.734164 -0.847856 4 1 0 0.527923 1.698469 -1.930809 5 6 0 1.638603 2.005819 -0.000505 6 1 0 2.151837 2.962116 -0.049948 7 6 0 1.917013 1.041517 0.898644 8 1 0 2.623198 1.184432 1.720194 9 6 0 -1.537390 0.318395 -0.478614 10 6 0 1.461486 -0.380752 0.778102 11 8 0 -1.465112 -0.478707 -1.384991 12 8 0 -2.498328 0.265535 0.504267 13 8 0 0.928764 -1.142282 1.548020 14 8 0 1.925457 -0.797938 -0.453511 15 6 0 1.750049 -2.193720 -0.812342 16 1 0 2.541228 -2.354564 -1.551881 17 1 0 1.868563 -2.839725 0.063453 18 1 0 0.750633 -2.301996 -1.251076 19 6 0 -3.522872 -0.746693 0.348253 20 1 0 -3.119343 -1.703050 0.696911 21 1 0 -4.327941 -0.383062 0.995269 22 1 0 -3.838442 -0.816073 -0.698433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103310 0.000000 3 C 1.345131 2.142066 0.000000 4 H 2.177777 3.141497 1.085389 0.000000 5 C 2.309106 2.510170 1.473122 2.248143 0.000000 6 H 3.169426 3.270485 2.234121 2.787747 1.086443 7 C 2.691837 2.610258 2.374769 3.219775 1.347537 8 H 3.672153 3.362348 3.399506 4.240782 2.145905 9 C 1.460452 2.143713 2.479656 2.877324 3.628073 10 C 2.799340 2.886326 2.847875 3.540183 2.516608 11 O 2.407804 3.258526 2.984810 3.001700 4.209836 12 O 2.284088 2.341260 3.572679 4.140180 4.516368 13 O 3.328270 3.200655 3.772216 4.509189 3.579433 14 O 3.307280 3.787123 2.949773 3.219869 2.854567 15 C 4.289852 4.823474 4.133027 4.230093 4.278741 16 H 5.048424 5.666941 4.639584 4.541372 4.715341 17 H 4.841794 5.174231 4.870530 5.135134 4.851420 18 H 4.046023 4.701687 4.066324 4.063909 4.572711 19 C 3.640978 3.774288 4.846157 5.251845 5.859930 20 H 4.045575 4.140650 5.200517 5.637180 6.072903 21 H 4.272234 4.191563 5.554114 6.039381 6.503688 22 H 3.962627 4.350968 5.004217 5.187178 6.200661 6 7 8 9 10 6 H 0.000000 7 C 2.154917 0.000000 8 H 2.552596 1.092734 0.000000 9 C 4.558882 3.788488 4.784900 0.000000 10 C 3.512409 1.498294 2.164928 3.325868 0.000000 11 O 5.167584 4.354864 5.396526 1.209179 3.640541 12 O 5.403955 4.500324 5.343490 1.375591 4.021542 13 O 4.571158 2.483406 2.883461 3.510376 1.206853 14 O 3.788419 2.282978 3.023512 3.638425 1.380646 15 C 5.227362 3.663620 4.311384 4.150825 2.428916 16 H 5.538458 4.234157 4.820548 4.993169 3.238920 17 H 5.809859 3.970382 4.416798 4.676331 2.592872 18 H 5.578258 4.142562 4.948750 3.563452 2.883411 19 C 6.790887 5.752649 6.586778 2.400054 5.016224 20 H 7.078623 5.739183 6.508567 2.823238 4.768549 21 H 7.366832 6.406107 7.162464 3.232886 5.793499 22 H 7.111869 6.255122 7.183632 2.574913 5.518957 11 12 13 14 15 11 O 0.000000 12 O 2.278317 0.000000 13 O 3.843635 3.849199 0.000000 14 O 3.530655 4.649536 2.262320 0.000000 15 C 3.688693 5.082332 2.711335 1.451803 0.000000 16 H 4.426901 6.040678 3.698520 2.002168 1.094876 17 H 4.334257 5.376495 2.443046 2.106984 1.094709 18 H 2.872602 4.497688 3.035062 2.068457 1.096834 19 C 2.703762 1.448667 4.627418 5.507244 5.589684 20 H 2.927424 2.073186 4.174449 5.252876 5.121483 21 H 3.724322 2.002310 5.339934 6.432424 6.594536 22 H 2.493566 2.100540 5.280077 5.769129 5.756919 16 17 18 19 20 16 H 0.000000 17 H 1.815810 0.000000 18 H 1.816447 1.807459 0.000000 19 C 6.555080 5.790464 4.820754 0.000000 20 H 6.125652 5.154853 4.373798 1.094997 0.000000 21 H 7.586849 6.730537 5.875397 1.094985 1.814412 22 H 6.617818 6.102913 4.855202 1.095421 1.803002 21 22 21 H 0.000000 22 H 1.815416 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3043495 0.6979829 0.5890367 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1448406359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000052 -0.000173 0.000075 Rot= 1.000000 0.000001 -0.000033 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) = -0.195803476679 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.51D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.62D-06 Max=5.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.62D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.61D-08 Max=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.28D-09 Max=3.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003257158 -0.000526807 -0.001201098 2 1 -0.000560526 0.000072367 -0.000145073 3 6 0.001364525 -0.003863926 0.004235175 4 1 0.000670328 -0.000809497 0.000403133 5 6 -0.000130181 0.001191123 0.005743013 6 1 -0.000685386 0.000451710 0.000663438 7 6 0.012625508 -0.000688111 -0.001208055 8 1 0.001833804 -0.000286538 -0.000808712 9 6 -0.003880485 0.000223388 -0.003034663 10 6 0.006175322 0.001091987 0.000863835 11 8 -0.005944503 -0.000540662 -0.003367995 12 8 -0.004961750 0.000161712 -0.003428312 13 8 0.000183928 0.006730871 0.000559546 14 8 0.001490676 -0.000549195 -0.000435959 15 6 -0.001806646 0.000007986 0.000149611 16 1 -0.000218215 -0.000139226 -0.000030596 17 1 -0.000204235 -0.000003456 0.000013706 18 1 -0.000191943 0.000141733 0.000070402 19 6 -0.002080181 -0.002037943 0.000607344 20 1 0.000031595 -0.000064596 0.000097629 21 1 -0.000127196 -0.000226363 0.000141033 22 1 -0.000327283 -0.000336559 0.000112598 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625508 RMS 0.002635429 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 = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002129844 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.42927 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574683 1.339269 -0.086268 2 1 0 -0.640486 1.595862 0.984800 3 6 0 0.466242 1.729484 -0.842625 4 1 0 0.537402 1.686856 -1.925170 5 6 0 1.638501 2.007231 0.006307 6 1 0 2.142413 2.968743 -0.040615 7 6 0 1.932027 1.040692 0.897201 8 1 0 2.649370 1.180593 1.709324 9 6 0 -1.542029 0.318611 -0.482228 10 6 0 1.469013 -0.379400 0.779052 11 8 0 -1.470597 -0.479114 -1.388124 12 8 0 -2.502910 0.265720 0.501076 13 8 0 0.929072 -1.136072 1.548572 14 8 0 1.926962 -0.798497 -0.453916 15 6 0 1.747776 -2.193751 -0.812161 16 1 0 2.537943 -2.356736 -1.552370 17 1 0 1.865479 -2.839835 0.063648 18 1 0 0.747731 -2.299835 -1.250022 19 6 0 -3.525410 -0.749181 0.348960 20 1 0 -3.118840 -1.703995 0.698318 21 1 0 -4.329797 -0.386363 0.997299 22 1 0 -3.843213 -0.820990 -0.696852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103339 0.000000 3 C 1.344569 2.140603 0.000000 4 H 2.176949 3.140641 1.085719 0.000000 5 C 2.313639 2.514051 1.473777 2.246255 0.000000 6 H 3.168577 3.268151 2.233502 2.787623 1.086571 7 C 2.709235 2.633194 2.376963 3.213765 1.346865 8 H 3.693757 3.394191 3.402906 4.233941 2.146031 9 C 1.460919 2.143903 2.480645 2.877188 3.633989 10 C 2.807008 2.897236 2.843021 3.528474 2.514332 11 O 2.409151 3.259659 2.987778 3.001984 4.218156 12 O 2.283756 2.339207 3.572674 4.141231 4.519839 13 O 3.325853 3.200753 3.760777 4.493241 3.572426 14 O 3.311108 3.794028 2.945417 3.205065 2.857818 15 C 4.289868 4.826389 4.127351 4.214606 4.281364 16 H 5.049589 5.671215 4.636041 4.526785 4.720453 17 H 4.841671 5.177238 4.863935 5.119582 4.852716 18 H 4.043041 4.700855 4.059633 4.048922 4.574129 19 C 3.641132 3.771777 4.847364 5.254749 5.863548 20 H 4.043484 4.136830 5.197700 5.634595 6.073250 21 H 4.272331 4.188125 5.555549 6.043897 6.506300 22 H 3.965202 4.350470 5.009748 5.194983 6.208257 6 7 8 9 10 6 H 0.000000 7 C 2.154331 0.000000 8 H 2.552797 1.092564 0.000000 9 C 4.559971 3.807006 4.807674 0.000000 10 C 3.512177 1.498333 2.166154 3.338326 0.000000 11 O 5.172750 4.371541 5.415065 1.209180 3.653478 12 O 5.401740 4.519532 5.370553 1.375855 4.033562 13 O 4.565876 2.483648 2.890018 3.513772 1.206752 14 O 3.795963 2.282140 3.019649 3.644534 1.380424 15 C 5.234727 3.662989 4.307778 4.152546 2.429308 16 H 5.550007 4.232027 4.812874 4.994883 3.238518 17 H 5.816111 3.969601 4.414360 4.678127 2.592823 18 H 5.582627 4.143941 4.948468 3.562131 2.885388 19 C 6.789621 5.769561 6.610788 2.401011 5.026527 20 H 7.075400 5.751879 6.528033 2.823288 4.775925 21 H 7.363662 6.423157 7.188261 3.233827 5.802920 22 H 7.114805 6.273776 7.207611 2.576859 5.531097 11 12 13 14 15 11 O 0.000000 12 O 2.278053 0.000000 13 O 3.848920 3.852372 0.000000 14 O 3.538100 4.654926 2.262676 0.000000 15 C 3.691834 5.083495 2.713304 1.451613 0.000000 16 H 4.429541 6.041863 3.700585 2.002001 1.094914 17 H 4.337055 5.377605 2.446357 2.106826 1.094678 18 H 2.873165 4.496119 3.036340 2.068426 1.096844 19 C 2.704192 1.448678 4.629380 5.511388 5.589407 20 H 2.927503 2.073174 4.175052 5.254301 5.119117 21 H 3.724764 2.002240 5.340568 6.436063 6.593762 22 H 2.494803 2.100567 5.283551 5.775330 5.758206 16 17 18 19 20 16 H 0.000000 17 H 1.815794 0.000000 18 H 1.816455 1.807399 0.000000 19 C 6.554658 5.789121 4.818818 0.000000 20 H 6.122977 5.151346 4.370518 1.094998 0.000000 21 H 7.586108 6.728497 5.873085 1.094997 1.814376 22 H 6.618880 6.102726 4.854869 1.095390 1.803029 21 22 21 H 0.000000 22 H 1.815437 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3057586 0.6959010 0.5877212 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9913262783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000029 -0.000178 0.000082 Rot= 1.000000 0.000001 -0.000033 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) = -0.196919233271 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.51D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=5.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.50D-07 Max=7.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.61D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 17 RMS=2.58D-08 Max=3.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.27D-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 -0.002949409 -0.000683515 -0.000858962 2 1 -0.000536294 0.000065351 -0.000121277 3 6 0.001279778 -0.003685826 0.004182838 4 1 0.000609093 -0.000761282 0.000401074 5 6 0.000001253 0.001043609 0.005308146 6 1 -0.000614240 0.000397844 0.000605502 7 6 0.011616865 -0.000555711 -0.001134894 8 1 0.001650875 -0.000241494 -0.000734518 9 6 -0.003602688 0.000128534 -0.002792605 10 6 0.005946653 0.001064774 0.000696376 11 8 -0.005833215 -0.000334313 -0.003357354 12 8 -0.004883644 0.000229097 -0.003420319 13 8 0.000489438 0.006627481 0.000597461 14 8 0.001732364 -0.000647165 -0.000427469 15 6 -0.001855712 -0.000054648 0.000142906 16 1 -0.000228000 -0.000153629 -0.000033863 17 1 -0.000213062 -0.000010346 0.000012551 18 1 -0.000198199 0.000150929 0.000073138 19 6 -0.002008174 -0.001971758 0.000532272 20 1 0.000035160 -0.000059034 0.000090787 21 1 -0.000122444 -0.000220529 0.000132605 22 1 -0.000316398 -0.000328367 0.000105603 ------------------------------------------------------------------- Cartesian Forces: Max 0.011616865 RMS 0.002502012 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002090498 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.60643 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578396 1.338268 -0.087184 2 1 0 -0.648663 1.596796 0.983148 3 6 0 0.467869 1.724740 -0.837158 4 1 0 0.546523 1.675264 -1.919230 5 6 0 1.638548 2.008544 0.012979 6 1 0 2.133444 2.974964 -0.031593 7 6 0 1.946693 1.039986 0.895770 8 1 0 2.674392 1.177179 1.698853 9 6 0 -1.546609 0.318731 -0.485756 10 6 0 1.476701 -0.377999 0.779853 11 8 0 -1.476297 -0.479344 -1.391432 12 8 0 -2.507692 0.265979 0.497709 13 8 0 0.929692 -1.129602 1.549194 14 8 0 1.928789 -0.799181 -0.454332 15 6 0 1.745301 -2.193859 -0.811972 16 1 0 2.534311 -2.359254 -1.552936 17 1 0 1.862071 -2.840054 0.063842 18 1 0 0.744554 -2.297398 -1.248861 19 6 0 -3.528008 -0.751731 0.349610 20 1 0 -3.118254 -1.704916 0.699698 21 1 0 -4.331700 -0.389775 0.999314 22 1 0 -3.848099 -0.826071 -0.695293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103352 0.000000 3 C 1.344058 2.139282 0.000000 4 H 2.176098 3.139813 1.086054 0.000000 5 C 2.318220 2.518352 1.474370 2.244332 0.000000 6 H 3.167955 3.266369 2.232965 2.787599 1.086681 7 C 2.726031 2.655851 2.378833 3.207534 1.346245 8 H 3.714365 3.425056 3.405864 4.226870 2.146231 9 C 1.461421 2.144164 2.481626 2.876844 3.639976 10 C 2.814383 2.908319 2.837953 3.516556 2.511946 11 O 2.410602 3.260977 2.990818 3.002118 4.226608 12 O 2.283438 2.337245 3.572649 4.141970 4.523583 13 O 3.323017 3.200759 3.749030 4.477059 3.565164 14 O 3.315036 3.801357 2.941261 3.190527 2.861108 15 C 4.289616 4.829347 4.121636 4.199191 4.283939 16 H 5.050648 5.675684 4.632659 4.512517 4.725690 17 H 4.841184 5.180207 4.857257 5.104051 4.854013 18 H 4.039524 4.699752 4.052610 4.033690 4.575216 19 C 3.641304 3.769294 4.848543 5.257352 5.867345 20 H 4.041166 4.132859 5.194684 5.631606 6.073593 21 H 4.272458 4.184672 5.556947 6.048086 6.509120 22 H 3.968011 4.350154 5.015411 5.202634 6.216107 6 7 8 9 10 6 H 0.000000 7 C 2.153838 0.000000 8 H 2.553252 1.092387 0.000000 9 C 4.561209 3.825177 4.829730 0.000000 10 C 3.511711 1.498336 2.167395 3.350761 0.000000 11 O 5.177995 4.388225 5.433429 1.209180 3.666736 12 O 5.399899 4.538622 5.396946 1.376106 4.045949 13 O 4.560194 2.483620 2.896138 3.517208 1.206653 14 O 3.803257 2.281585 3.016310 3.650904 1.380214 15 C 5.241791 3.662608 4.304805 4.154058 2.429691 16 H 5.561391 4.230401 4.806258 4.996437 3.238181 17 H 5.822128 3.969128 4.412627 4.679645 2.592855 18 H 5.586462 4.145204 4.948330 3.560321 2.887181 19 C 6.788638 5.786268 6.634072 2.402014 5.037053 20 H 7.072227 5.764253 6.546719 2.823210 4.783382 21 H 7.360864 6.439965 7.213184 3.234833 5.812557 22 H 7.118091 6.292318 7.231033 2.579018 5.543494 11 12 13 14 15 11 O 0.000000 12 O 2.277748 0.000000 13 O 3.854724 3.856018 0.000000 14 O 3.546133 4.660827 2.263071 0.000000 15 C 3.695136 5.084685 2.715321 1.451448 0.000000 16 H 4.432282 6.043078 3.702710 2.001854 1.094952 17 H 4.339986 5.378709 2.449744 2.106684 1.094648 18 H 2.873643 4.494275 3.037620 2.068415 1.096854 19 C 2.704615 1.448693 4.631725 5.515905 5.588989 20 H 2.927606 2.073164 4.175942 5.255928 5.116481 21 H 3.725186 2.002155 5.341531 6.440063 6.592831 22 H 2.496052 2.100599 5.287451 5.781974 5.759391 16 17 18 19 20 16 H 0.000000 17 H 1.815777 0.000000 18 H 1.816458 1.807349 0.000000 19 C 6.554047 5.787548 4.816532 0.000000 20 H 6.119968 5.147474 4.366830 1.094998 0.000000 21 H 7.585178 6.726200 5.870406 1.095010 1.814336 22 H 6.619771 6.102333 4.854246 1.095357 1.803065 21 22 21 H 0.000000 22 H 1.815465 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072232 0.6937856 0.5863848 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8370986169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000006 -0.000183 0.000088 Rot= 1.000000 0.000001 -0.000032 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) = -0.197970039062 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=1.51D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.47D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.56D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=7.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.55D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.26D-09 Max=3.24D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002669431 -0.000824110 -0.000552145 2 1 -0.000508497 0.000053717 -0.000098398 3 6 0.001182805 -0.003520825 0.004103422 4 1 0.000550012 -0.000715098 0.000395547 5 6 0.000104902 0.000907691 0.004890008 6 1 -0.000551320 0.000350246 0.000550171 7 6 0.010681996 -0.000431390 -0.001060832 8 1 0.001485887 -0.000200730 -0.000664967 9 6 -0.003353369 0.000055289 -0.002566689 10 6 0.005713434 0.001036448 0.000549143 11 8 -0.005694327 -0.000132837 -0.003333718 12 8 -0.004794228 0.000287790 -0.003387060 13 8 0.000777757 0.006482800 0.000628845 14 8 0.001954682 -0.000733959 -0.000405643 15 6 -0.001899570 -0.000106133 0.000143406 16 1 -0.000236970 -0.000166060 -0.000036099 17 1 -0.000221257 -0.000016312 0.000011944 18 1 -0.000203529 0.000160099 0.000076114 19 6 -0.001934353 -0.001899822 0.000453081 20 1 0.000037876 -0.000053601 0.000083103 21 1 -0.000118322 -0.000214511 0.000123005 22 1 -0.000304177 -0.000318692 0.000097763 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681996 RMS 0.002376540 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 = 0.000000015 at pt 71 Maximum DWI gradient std dev = 0.002046129 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78360 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581963 1.337020 -0.087751 2 1 0 -0.656857 1.597568 0.981776 3 6 0 0.469454 1.719931 -0.831487 4 1 0 0.555238 1.663719 -1.913030 5 6 0 1.638724 2.009756 0.019487 6 1 0 2.124895 2.980798 -0.022917 7 6 0 1.960999 1.039406 0.894356 8 1 0 2.698295 1.174192 1.688799 9 6 0 -1.551137 0.318769 -0.489195 10 6 0 1.484533 -0.376552 0.780511 11 8 0 -1.482186 -0.479380 -1.394911 12 8 0 -2.512666 0.266310 0.494184 13 8 0 0.930641 -1.122910 1.549883 14 8 0 1.930949 -0.799991 -0.454743 15 6 0 1.742619 -2.194038 -0.811766 16 1 0 2.530321 -2.362118 -1.553570 17 1 0 1.858326 -2.840379 0.064044 18 1 0 0.741095 -2.294662 -1.247580 19 6 0 -3.530661 -0.754333 0.350187 20 1 0 -3.117594 -1.705808 0.701031 21 1 0 -4.333656 -0.393293 1.001283 22 1 0 -3.853072 -0.831289 -0.693779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103351 0.000000 3 C 1.343593 2.138100 0.000000 4 H 2.175224 3.139020 1.086394 0.000000 5 C 2.322827 2.523013 1.474906 2.242388 0.000000 6 H 3.167537 3.265100 2.232500 2.787660 1.086776 7 C 2.742219 2.678126 2.380411 3.201148 1.345673 8 H 3.733997 3.454877 3.408431 4.219656 2.146499 9 C 1.461948 2.144486 2.482581 2.876284 3.646013 10 C 2.821457 2.919454 2.832696 3.504492 2.509462 11 O 2.412132 3.262441 2.993880 3.002069 4.235139 12 O 2.283130 2.335385 3.572599 4.142399 4.527580 13 O 3.319801 3.200609 3.737026 4.460717 3.557680 14 O 3.319071 3.809018 2.937331 3.176327 2.864432 15 C 4.289085 4.832241 4.115883 4.183891 4.286450 16 H 5.051590 5.680246 4.629439 4.498615 4.731040 17 H 4.840322 5.183025 4.850502 5.088591 4.855308 18 H 4.035444 4.698271 4.045230 4.018227 4.575938 19 C 3.641479 3.766841 4.849666 5.259629 5.871294 20 H 4.038614 4.128721 5.191456 5.628207 6.073918 21 H 4.272608 4.181239 5.558294 6.051926 6.512134 22 H 3.971018 4.350013 5.021147 5.210070 6.224155 6 7 8 9 10 6 H 0.000000 7 C 2.153428 0.000000 8 H 2.553934 1.092205 0.000000 9 C 4.562568 3.842998 4.851091 0.000000 10 C 3.511034 1.498305 2.168643 3.363171 0.000000 11 O 5.183265 4.404882 5.451604 1.209181 3.680280 12 O 5.398408 4.557576 5.422681 1.376345 4.058677 13 O 4.554158 2.483337 2.901823 3.520725 1.206557 14 O 3.810309 2.281305 3.013468 3.657559 1.380015 15 C 5.248556 3.662472 4.302454 4.155368 2.430064 16 H 5.572613 4.229283 4.800694 4.997835 3.237913 17 H 5.827925 3.968966 4.411593 4.680890 2.592969 18 H 5.589739 4.146332 4.948323 3.558019 2.888771 19 C 6.787910 5.802754 6.656650 2.403045 5.047779 20 H 7.069092 5.776304 6.564651 2.823001 4.790909 21 H 7.358421 6.456528 7.237266 3.235888 5.822400 22 H 7.121667 6.310713 7.253898 2.581354 5.556109 11 12 13 14 15 11 O 0.000000 12 O 2.277416 0.000000 13 O 3.861047 3.860155 0.000000 14 O 3.554743 4.667245 2.263498 0.000000 15 C 3.698577 5.085889 2.717354 1.451309 0.000000 16 H 4.435098 6.044307 3.704867 2.001726 1.094988 17 H 4.343027 5.379787 2.453165 2.106560 1.094617 18 H 2.874010 4.492136 3.038870 2.068425 1.096863 19 C 2.705036 1.448710 4.634473 5.520796 5.588414 20 H 2.927739 2.073155 4.177143 5.257766 5.113569 21 H 3.725593 2.002057 5.342858 6.444432 6.591733 22 H 2.497304 2.100635 5.291783 5.789043 5.760448 16 17 18 19 20 16 H 0.000000 17 H 1.815760 0.000000 18 H 1.816455 1.807310 0.000000 19 C 6.553226 5.785728 4.813874 0.000000 20 H 6.116609 5.143227 4.362719 1.094998 0.000000 21 H 7.584045 6.723637 5.867341 1.095024 1.814292 22 H 6.620452 6.101705 4.853301 1.095324 1.803110 21 22 21 H 0.000000 22 H 1.815499 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087408 0.6916406 0.5850297 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6825098608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000016 -0.000187 0.000094 Rot= 1.000000 0.000002 -0.000031 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) = -0.198960523445 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.51D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.53D-06 Max=5.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=7.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.53D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.24D-09 Max=3.19D-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 -0.002415562 -0.000948583 -0.000279614 2 1 -0.000478177 0.000038849 -0.000076619 3 6 0.001077071 -0.003366147 0.003999970 4 1 0.000493494 -0.000670738 0.000386942 5 6 0.000182183 0.000783522 0.004490029 6 1 -0.000496168 0.000308357 0.000497795 7 6 0.009819809 -0.000316171 -0.000990008 8 1 0.001337958 -0.000163952 -0.000600928 9 6 -0.003130104 0.000001210 -0.002356107 10 6 0.005480917 0.001005887 0.000423346 11 8 -0.005532439 0.000062323 -0.003297558 12 8 -0.004694972 0.000336967 -0.003331314 13 8 0.001045952 0.006300727 0.000654035 14 8 0.002156265 -0.000809561 -0.000371549 15 6 -0.001937657 -0.000146166 0.000150807 16 1 -0.000245065 -0.000176465 -0.000037324 17 1 -0.000228740 -0.000021303 0.000011872 18 1 -0.000207862 0.000169168 0.000079304 19 6 -0.001860693 -0.001823483 0.000370592 20 1 0.000039614 -0.000048390 0.000074726 21 1 -0.000114864 -0.000208314 0.000112423 22 1 -0.000290960 -0.000307737 0.000089179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009819809 RMS 0.002258529 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001998940 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.96076 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585385 1.335526 -0.087974 2 1 0 -0.664996 1.598107 0.980699 3 6 0 0.470973 1.715058 -0.825647 4 1 0 0.563502 1.652250 -1.906615 5 6 0 1.639008 2.010865 0.025808 6 1 0 2.116729 2.986266 -0.014615 7 6 0 1.974941 1.038955 0.892960 8 1 0 2.721120 1.171633 1.679164 9 6 0 -1.555625 0.318742 -0.492539 10 6 0 1.492493 -0.375065 0.781039 11 8 0 -1.488237 -0.479206 -1.398552 12 8 0 -2.517823 0.266710 0.490521 13 8 0 0.931932 -1.116039 1.550639 14 8 0 1.933451 -0.800927 -0.455135 15 6 0 1.739724 -2.194279 -0.811531 16 1 0 2.525964 -2.365322 -1.554260 17 1 0 1.854231 -2.840805 0.064261 18 1 0 0.737353 -2.291606 -1.246169 19 6 0 -3.533366 -0.756975 0.350674 20 1 0 -3.116871 -1.706668 0.702291 21 1 0 -4.335676 -0.396910 1.003177 22 1 0 -3.858104 -0.836616 -0.692334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103335 0.000000 3 C 1.343167 2.137051 0.000000 4 H 2.174330 3.138267 1.086737 0.000000 5 C 2.327435 2.527967 1.475392 2.240441 0.000000 6 H 3.167293 3.264295 2.232097 2.787791 1.086857 7 C 2.757799 2.699929 2.381731 3.194669 1.345144 8 H 3.752681 3.483607 3.410653 4.212377 2.146827 9 C 1.462494 2.144860 2.483497 2.875509 3.652073 10 C 2.828230 2.930535 2.827288 3.492351 2.506892 11 O 2.413712 3.264015 2.996918 3.001810 4.243691 12 O 2.282836 2.333637 3.572521 4.142528 4.531807 13 O 3.316244 3.200250 3.724826 4.444296 3.550013 14 O 3.323218 3.816925 2.933650 3.162536 2.867783 15 C 4.288262 4.834972 4.110090 4.168752 4.288883 16 H 5.052402 5.684806 4.626377 4.485120 4.736488 17 H 4.839075 5.185586 4.843679 5.073251 4.856594 18 H 4.030774 4.696317 4.037468 4.002551 4.576261 19 C 3.641643 3.764425 4.850712 5.261562 5.875366 20 H 4.035826 4.124409 5.188009 5.624400 6.074214 21 H 4.272778 4.177858 5.559576 6.055402 6.515327 22 H 3.974184 4.350041 5.026900 5.217234 6.232344 6 7 8 9 10 6 H 0.000000 7 C 2.153094 0.000000 8 H 2.554812 1.092018 0.000000 9 C 4.564020 3.860467 4.871783 0.000000 10 C 3.510168 1.498244 2.169892 3.375558 0.000000 11 O 5.188502 4.421475 5.469579 1.209182 3.694078 12 O 5.397241 4.576379 5.447778 1.376568 4.071721 13 O 4.547820 2.482823 2.907087 3.524360 1.206464 14 O 3.817130 2.281282 3.011088 3.664520 1.379829 15 C 5.255021 3.662570 4.300705 4.156483 2.430420 16 H 5.583679 4.228666 4.796162 4.999082 3.237716 17 H 5.833513 3.969112 4.411243 4.681867 2.593163 18 H 5.592435 4.147304 4.948427 3.555225 2.890145 19 C 6.787404 5.819011 6.678549 2.404087 5.058689 20 H 7.065986 5.788036 6.581873 2.822658 4.798501 21 H 7.356311 6.472847 7.260556 3.236976 5.832442 22 H 7.125472 6.328929 7.276212 2.583831 5.568909 11 12 13 14 15 11 O 0.000000 12 O 2.277067 0.000000 13 O 3.867881 3.864797 0.000000 14 O 3.563915 4.674180 2.263949 0.000000 15 C 3.702134 5.087092 2.719371 1.451198 0.000000 16 H 4.437960 6.045536 3.707027 2.001619 1.095023 17 H 4.346155 5.380818 2.456578 2.106454 1.094587 18 H 2.874242 4.489682 3.040058 2.068456 1.096872 19 C 2.705457 1.448729 4.637643 5.526061 5.587668 20 H 2.927910 2.073145 4.178678 5.259825 5.110376 21 H 3.725988 2.001949 5.344582 6.449176 6.590462 22 H 2.498551 2.100673 5.296551 5.796520 5.761348 16 17 18 19 20 16 H 0.000000 17 H 1.815742 0.000000 18 H 1.816448 1.807280 0.000000 19 C 6.552178 5.783648 4.810825 0.000000 20 H 6.112892 5.138600 4.358176 1.094998 0.000000 21 H 7.582694 6.720799 5.863877 1.095039 1.814245 22 H 6.620890 6.100818 4.852005 1.095291 1.803163 21 22 21 H 0.000000 22 H 1.815537 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3103082 0.6894703 0.5836581 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5278665971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000038 -0.000191 0.000098 Rot= 1.000000 0.000002 -0.000031 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) = -0.199895042555 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.51D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.43D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=5.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.08D-07 Max=7.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.58D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.50D-08 Max=3.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.14D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002186182 -0.001056896 -0.000039936 2 1 -0.000446259 0.000021931 -0.000056069 3 6 0.000965624 -0.003219229 0.003875905 4 1 0.000439841 -0.000628010 0.000375686 5 6 0.000235378 0.000670752 0.004109250 6 1 -0.000448164 0.000271583 0.000448604 7 6 0.009027943 -0.000210714 -0.000925467 8 1 0.001205969 -0.000130868 -0.000542918 9 6 -0.002930258 -0.000036337 -0.002159916 10 6 0.005252996 0.000972467 0.000319063 11 8 -0.005352182 0.000249730 -0.003249588 12 8 -0.004587254 0.000376077 -0.003255996 13 8 0.001292202 0.006086000 0.000673618 14 8 0.002336376 -0.000874359 -0.000326559 15 6 -0.001969447 -0.000174924 0.000164532 16 1 -0.000252241 -0.000184849 -0.000037590 17 1 -0.000235436 -0.000025304 0.000012292 18 1 -0.000211139 0.000178044 0.000082664 19 6 -0.001788902 -0.001743984 0.000285610 20 1 0.000040277 -0.000043480 0.000065809 21 1 -0.000112076 -0.000201928 0.000101049 22 1 -0.000277067 -0.000295703 0.000079960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009027943 RMS 0.002147470 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001951443 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.13793 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588666 1.333787 -0.087859 2 1 0 -0.673012 1.598354 0.979933 3 6 0 0.472404 1.710123 -0.819673 4 1 0 0.571277 1.640890 -1.900032 5 6 0 1.639375 2.011872 0.031920 6 1 0 2.108904 2.991390 -0.006710 7 6 0 1.988517 1.038637 0.891579 8 1 0 2.742922 1.169501 1.669935 9 6 0 -1.560079 0.318666 -0.495781 10 6 0 1.500571 -0.373545 0.781451 11 8 0 -1.494423 -0.478806 -1.402344 12 8 0 -2.523151 0.267174 0.486742 13 8 0 0.933576 -1.109033 1.551460 14 8 0 1.936300 -0.801988 -0.455490 15 6 0 1.736614 -2.194571 -0.811256 16 1 0 2.521233 -2.368856 -1.554993 17 1 0 1.849779 -2.841325 0.064506 18 1 0 0.733329 -2.288210 -1.244614 19 6 0 -3.536119 -0.759645 0.351054 20 1 0 -3.116103 -1.707495 0.703458 21 1 0 -4.337770 -0.400619 1.004965 22 1 0 -3.863169 -0.842024 -0.690983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103308 0.000000 3 C 1.342777 2.136129 0.000000 4 H 2.173419 3.137556 1.087081 0.000000 5 C 2.332018 2.533151 1.475833 2.238503 0.000000 6 H 3.167194 3.263904 2.231745 2.787976 1.086925 7 C 2.772775 2.721181 2.382829 3.188160 1.344656 8 H 3.770452 3.511213 3.412575 4.205105 2.147207 9 C 1.463050 2.145279 2.484361 2.874522 3.658131 10 C 2.834712 2.941469 2.821772 3.480213 2.504252 11 O 2.415318 3.265662 2.999887 3.001319 4.252208 12 O 2.282556 2.332015 3.572418 4.142375 4.536238 13 O 3.312394 3.199642 3.712491 4.427881 3.542202 14 O 3.327482 3.824995 2.930243 3.149228 2.871156 15 C 4.287136 4.837451 4.104258 4.153817 4.291219 16 H 5.053071 5.689271 4.623470 4.472074 4.742019 17 H 4.837436 5.187796 4.836798 5.058085 4.857865 18 H 4.025495 4.693802 4.029308 3.986685 4.576151 19 C 3.641783 3.762052 4.851661 5.263142 5.879531 20 H 4.032805 4.119924 5.184344 5.620197 6.074473 21 H 4.272963 4.174563 5.560783 6.058507 6.518680 22 H 3.977472 4.350231 5.032615 5.224076 6.240617 6 7 8 9 10 6 H 0.000000 7 C 2.152826 0.000000 8 H 2.555856 1.091829 0.000000 9 C 4.565532 3.877585 4.891837 0.000000 10 C 3.509139 1.498158 2.171136 3.387928 0.000000 11 O 5.193651 4.437971 5.487340 1.209185 3.708103 12 O 5.396368 4.595019 5.472263 1.376775 4.085060 13 O 4.541229 2.482102 2.911955 3.528149 1.206374 14 O 3.823730 2.281496 3.009126 3.671805 1.379655 15 C 5.261186 3.662886 4.299528 4.157411 2.430754 16 H 5.594589 4.228535 4.792627 5.000182 3.237590 17 H 5.838902 3.969560 4.411557 4.682584 2.593433 18 H 5.594532 4.148100 4.948619 3.551939 2.891287 19 C 6.787087 5.835031 6.699806 2.405123 5.069769 20 H 7.062900 5.799464 6.598436 2.822182 4.806161 21 H 7.354510 6.488931 7.283108 3.238082 5.842681 22 H 7.129442 6.346938 7.297986 2.586412 5.581867 11 12 13 14 15 11 O 0.000000 12 O 2.276711 0.000000 13 O 3.875219 3.869952 0.000000 14 O 3.573630 4.681625 2.264417 0.000000 15 C 3.705783 5.088279 2.721340 1.451114 0.000000 16 H 4.440843 6.046747 3.709159 2.001532 1.095056 17 H 4.349348 5.381781 2.459939 2.106366 1.094558 18 H 2.874317 4.486896 3.041149 2.068505 1.096881 19 C 2.705883 1.448749 4.641252 5.531697 5.586742 20 H 2.928127 2.073132 4.180570 5.262118 5.106904 21 H 3.726376 2.001835 5.346737 6.454299 6.589011 22 H 2.499785 2.100715 5.301755 5.804387 5.762067 16 17 18 19 20 16 H 0.000000 17 H 1.815724 0.000000 18 H 1.816437 1.807261 0.000000 19 C 6.550885 5.781297 4.807375 0.000000 20 H 6.108811 5.133597 4.353199 1.094998 0.000000 21 H 7.581113 6.717684 5.860004 1.095054 1.814194 22 H 6.621052 6.099651 4.850336 1.095257 1.803222 21 22 21 H 0.000000 22 H 1.815578 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3119225 0.6872785 0.5822717 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3734181326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000061 -0.000195 0.000101 Rot= 1.000000 0.000002 -0.000030 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) = -0.200777649030 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.52D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.45D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=5.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.48D-08 Max=3.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001979773 -0.001149172 0.000168664 2 1 -0.000413567 0.000003960 -0.000036851 3 6 0.000851132 -0.003077850 0.003734845 4 1 0.000389255 -0.000586757 0.000362216 5 6 0.000267380 0.000568737 0.003748332 6 1 -0.000406580 0.000239328 0.000402716 7 6 0.008303047 -0.000115345 -0.000869173 8 1 0.001088648 -0.000101195 -0.000491124 9 6 -0.002751084 -0.000059952 -0.001977081 10 6 0.005032295 0.000935935 0.000235408 11 8 -0.005158049 0.000428002 -0.003190745 12 8 -0.004472347 0.000404854 -0.003164039 13 8 0.001515673 0.005843951 0.000688389 14 8 0.002494832 -0.000929029 -0.000272340 15 6 -0.001994490 -0.000193007 0.000183780 16 1 -0.000258457 -0.000191264 -0.000036976 17 1 -0.000241283 -0.000028340 0.000013152 18 1 -0.000213316 0.000186621 0.000086130 19 6 -0.001720374 -0.001662416 0.000198920 20 1 0.000039802 -0.000038937 0.000056501 21 1 -0.000109952 -0.000195345 0.000089064 22 1 -0.000262792 -0.000282779 0.000070213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303047 RMS 0.002042872 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 = 0.000000016 at pt 70 Maximum DWI gradient std dev = 0.001905783 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.31510 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591810 1.331808 -0.087416 2 1 0 -0.680846 1.598258 0.979486 3 6 0 0.473726 1.705135 -0.813600 4 1 0 0.578531 1.629675 -1.893328 5 6 0 1.639801 2.012775 0.037805 6 1 0 2.101379 2.996191 0.000778 7 6 0 2.001730 1.038452 0.890205 8 1 0 2.763758 1.167792 1.661086 9 6 0 -1.564510 0.318556 -0.498918 10 6 0 1.508756 -0.371999 0.781764 11 8 0 -1.500717 -0.478168 -1.406276 12 8 0 -2.528640 0.267694 0.482867 13 8 0 0.935578 -1.101938 1.552344 14 8 0 1.939497 -0.803170 -0.455794 15 6 0 1.733289 -2.194901 -0.810929 16 1 0 2.516126 -2.372706 -1.555757 17 1 0 1.844964 -2.841930 0.064786 18 1 0 0.729026 -2.284455 -1.242907 19 6 0 -3.538921 -0.762334 0.351312 20 1 0 -3.115311 -1.708287 0.704506 21 1 0 -4.339950 -0.404410 1.006614 22 1 0 -3.868244 -0.847481 -0.689752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103269 0.000000 3 C 1.342417 2.135327 0.000000 4 H 2.172496 3.136890 1.087423 0.000000 5 C 2.336554 2.538502 1.476233 2.236589 0.000000 6 H 3.167210 3.263873 2.231433 2.788201 1.086983 7 C 2.787158 2.741818 2.383739 3.181680 1.344203 8 H 3.787347 3.537680 3.414243 4.197905 2.147630 9 C 1.463611 2.145734 2.485162 2.873332 3.664158 10 C 2.840918 2.952180 2.816197 3.468161 2.501559 11 O 2.416923 3.267352 3.002749 3.000583 4.260636 12 O 2.282296 2.330530 3.572292 4.141957 4.540847 13 O 3.308300 3.198757 3.700089 4.411558 3.534288 14 O 3.331869 3.833156 2.927133 3.136474 2.874545 15 C 4.285702 4.839596 4.098389 4.139135 4.293440 16 H 5.053584 5.693561 4.620712 4.459516 4.747612 17 H 4.835403 5.189572 4.829871 5.043145 4.859113 18 H 4.019593 4.690653 4.020735 3.970656 4.575578 19 C 3.641892 3.759732 4.852501 5.264364 5.883764 20 H 4.029563 4.115272 5.180471 5.615621 6.074692 21 H 4.273162 4.171385 5.561910 6.061240 6.522178 22 H 3.980846 4.350575 5.038243 5.230556 6.248917 6 7 8 9 10 6 H 0.000000 7 C 2.152615 0.000000 8 H 2.557031 1.091638 0.000000 9 C 4.567074 3.894352 4.911285 0.000000 10 C 3.507970 1.498051 2.172371 3.400291 0.000000 11 O 5.198660 4.454334 5.504874 1.209188 3.722328 12 O 5.395756 4.613485 5.496167 1.376967 4.098673 13 O 4.534436 2.481205 2.916461 3.532126 1.206290 14 O 3.830119 2.281920 3.007537 3.679428 1.379491 15 C 5.267049 3.663399 4.298887 4.158160 2.431061 16 H 5.605343 4.228869 4.790044 5.001138 3.237533 17 H 5.844100 3.970297 4.412508 4.683048 2.593771 18 H 5.596010 4.148693 4.948870 3.548167 2.892189 19 C 6.786927 5.850816 6.720466 2.406141 5.081014 20 H 7.059830 5.810608 6.614403 2.821578 4.813899 21 H 7.352994 6.504791 7.304986 3.239194 5.853117 22 H 7.133516 6.364715 7.319236 2.589064 5.594960 11 12 13 14 15 11 O 0.000000 12 O 2.276356 0.000000 13 O 3.883047 3.875626 0.000000 14 O 3.583868 4.689572 2.264891 0.000000 15 C 3.709502 5.089433 2.723228 1.451054 0.000000 16 H 4.443720 6.047922 3.711236 2.001464 1.095087 17 H 4.352582 5.382654 2.463205 2.106295 1.094529 18 H 2.874216 4.483765 3.042111 2.068572 1.096890 19 C 2.706315 1.448769 4.645315 5.537703 5.585630 20 H 2.928396 2.073115 4.182844 5.264656 5.103161 21 H 3.726758 2.001719 5.349352 6.459807 6.587379 22 H 2.500997 2.100760 5.307396 5.812620 5.762586 16 17 18 19 20 16 H 0.000000 17 H 1.815706 0.000000 18 H 1.816422 1.807251 0.000000 19 C 6.549336 5.778671 4.803516 0.000000 20 H 6.104368 5.128226 4.347794 1.094998 0.000000 21 H 7.579295 6.714291 5.855718 1.095070 1.814141 22 H 6.620910 6.098188 4.848275 1.095225 1.803289 21 22 21 H 0.000000 22 H 1.815620 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3135803 0.6850685 0.5808720 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2193500829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000082 -0.000197 0.000103 Rot= 1.000000 0.000003 -0.000029 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) = -0.201612085048 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.45D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=5.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.60D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.02D-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 -0.001794762 -0.001225654 0.000348251 2 1 -0.000380804 -0.000014263 -0.000019029 3 6 0.000735848 -0.002940187 0.003580510 4 1 0.000341850 -0.000546860 0.000346974 5 6 0.000281405 0.000476657 0.003407603 6 1 -0.000370622 0.000211012 0.000360137 7 6 0.007641010 -0.000030163 -0.000822147 8 1 0.000984648 -0.000074672 -0.000445477 9 6 -0.002590002 -0.000072162 -0.001806675 10 6 0.004820397 0.000896436 0.000170781 11 8 -0.004954240 0.000595883 -0.003122093 12 8 -0.004351401 0.000423304 -0.003058273 13 8 0.001716372 0.005580226 0.000699277 14 8 0.002631867 -0.000974489 -0.000210764 15 6 -0.002012402 -0.000201358 0.000207595 16 1 -0.000263680 -0.000195804 -0.000035573 17 1 -0.000246225 -0.000030460 0.000014383 18 1 -0.000214365 0.000194788 0.000089628 19 6 -0.001656202 -0.001579724 0.000111265 20 1 0.000038161 -0.000034810 0.000046943 21 1 -0.000108463 -0.000188553 0.000076637 22 1 -0.000248391 -0.000269146 0.000060045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641010 RMS 0.001944284 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 = 0.000000014 at pt 70 Maximum DWI gradient std dev = 0.001864077 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.49226 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594824 1.329598 -0.086658 2 1 0 -0.688448 1.597780 0.979367 3 6 0 0.474921 1.700103 -0.807464 4 1 0 0.585238 1.618645 -1.886549 5 6 0 1.640264 2.013576 0.043445 6 1 0 2.094114 3.000690 0.007838 7 6 0 2.014585 1.038399 0.888828 8 1 0 2.783693 1.166504 1.652580 9 6 0 -1.568923 0.318427 -0.501943 10 6 0 1.517043 -0.370438 0.781998 11 8 0 -1.507096 -0.477281 -1.410335 12 8 0 -2.534277 0.268261 0.478921 13 8 0 0.937942 -1.094799 1.553290 14 8 0 1.943041 -0.804473 -0.456030 15 6 0 1.729751 -2.195259 -0.810538 16 1 0 2.510640 -2.376855 -1.556535 17 1 0 1.839783 -2.842608 0.065115 18 1 0 0.724454 -2.280325 -1.241036 19 6 0 -3.541774 -0.765029 0.351430 20 1 0 -3.114518 -1.709045 0.705413 21 1 0 -4.342230 -0.408271 1.008094 22 1 0 -3.873307 -0.852957 -0.688667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103221 0.000000 3 C 1.342084 2.134634 0.000000 4 H 2.171567 3.136270 1.087764 0.000000 5 C 2.341019 2.543961 1.476596 2.234709 0.000000 6 H 3.167312 3.264151 2.231150 2.788450 1.087034 7 C 2.800961 2.761791 2.384496 3.175285 1.343785 8 H 3.803410 3.563001 3.415695 4.190831 2.148087 9 C 1.464171 2.146220 2.485895 2.871953 3.670130 10 C 2.846870 2.962605 2.810613 3.456277 2.498833 11 O 2.418506 3.269057 3.005470 2.999592 4.268924 12 O 2.282059 2.329196 3.572147 4.141300 4.545608 13 O 3.304013 3.197579 3.687686 4.395415 3.526312 14 O 3.336384 3.841343 2.924344 3.124343 2.877942 15 C 4.283955 4.841342 4.092487 4.124751 4.295531 16 H 5.053933 5.697604 4.618100 4.447483 4.753249 17 H 4.832976 5.190844 4.822911 5.028485 4.860330 18 H 4.013057 4.686809 4.011741 3.954496 4.574515 19 C 3.641963 3.757478 4.853221 5.265234 5.888040 20 H 4.026113 4.110469 5.176405 5.610703 6.074871 21 H 4.273373 4.168355 5.562952 6.063604 6.525804 22 H 3.984271 4.351066 5.043741 5.236637 6.257193 6 7 8 9 10 6 H 0.000000 7 C 2.152453 0.000000 8 H 2.558307 1.091446 0.000000 9 C 4.568616 3.910771 4.930159 0.000000 10 C 3.506684 1.497926 2.173592 3.412656 0.000000 11 O 5.203480 4.470533 5.522168 1.209193 3.736730 12 O 5.395377 4.631769 5.519522 1.377142 4.112540 13 O 4.527492 2.480162 2.920641 3.536321 1.206212 14 O 3.836308 2.282529 3.006273 3.687398 1.379338 15 C 5.272606 3.664085 4.298743 4.158737 2.431334 16 H 5.615936 4.229637 4.788357 5.001954 3.237543 17 H 5.849111 3.971307 4.414067 4.683265 2.594169 18 H 5.596854 4.149059 4.949152 3.543917 2.892842 19 C 6.786894 5.866368 6.740574 2.407128 5.092418 20 H 7.056774 5.821493 6.629841 2.820854 4.821731 21 H 7.351738 6.520442 7.326257 3.240298 5.863755 22 H 7.137635 6.382240 7.339980 2.591755 5.608168 11 12 13 14 15 11 O 0.000000 12 O 2.276010 0.000000 13 O 3.891351 3.881818 0.000000 14 O 3.594607 4.698007 2.265365 0.000000 15 C 3.713271 5.090538 2.725005 1.451018 0.000000 16 H 4.446567 6.049042 3.713228 2.001416 1.095115 17 H 4.355838 5.383414 2.466337 2.106240 1.094503 18 H 2.873925 4.480276 3.042911 2.068654 1.096899 19 C 2.706756 1.448790 4.649847 5.544073 5.584327 20 H 2.928726 2.073094 4.185526 5.267457 5.099162 21 H 3.727136 2.001602 5.352455 6.465699 6.585568 22 H 2.502178 2.100807 5.313472 5.821201 5.762889 16 17 18 19 20 16 H 0.000000 17 H 1.815689 0.000000 18 H 1.816403 1.807250 0.000000 19 C 6.547522 5.775766 4.799247 0.000000 20 H 6.099573 5.122504 4.341973 1.094997 0.000000 21 H 7.577234 6.710625 5.851022 1.095086 1.814085 22 H 6.620442 6.096417 4.845812 1.095193 1.803360 21 22 21 H 0.000000 22 H 1.815663 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3152782 0.6828434 0.5794601 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0657821453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000104 -0.000199 0.000104 Rot= 1.000000 0.000003 -0.000028 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) = -0.202401792413 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.04D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.44D-06 Max=5.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=7.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.62D-07 Max=1.12D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.47D-08 Max=3.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629611 -0.001286841 0.000501095 2 1 -0.000348558 -0.000032115 -0.000002643 3 6 0.000621657 -0.002804867 0.003416532 4 1 0.000297666 -0.000508244 0.000330386 5 6 0.000280794 0.000393645 0.003087117 6 1 -0.000339486 0.000186103 0.000320797 7 6 0.007037275 0.000045000 -0.000784631 8 1 0.000892602 -0.000051060 -0.000405699 9 6 -0.002444598 -0.000075267 -0.001647847 10 6 0.004618037 0.000854341 0.000123067 11 8 -0.004744567 0.000752293 -0.003044795 12 8 -0.004225445 0.000431685 -0.002941361 13 8 0.001894940 0.005300527 0.000707295 14 8 0.002748023 -0.001011785 -0.000143838 15 6 -0.002022888 -0.000201173 0.000234938 16 1 -0.000267885 -0.000198595 -0.000033490 17 1 -0.000250217 -0.000031736 0.000015912 18 1 -0.000214272 0.000202427 0.000093078 19 6 -0.001597167 -0.001496698 0.000023340 20 1 0.000035358 -0.000031134 0.000037266 21 1 -0.000107575 -0.000181545 0.000063921 22 1 -0.000234082 -0.000254963 0.000049560 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037275 RMS 0.001851314 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 = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.001828334 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.66943 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597715 1.327167 -0.085599 2 1 0 -0.695774 1.596891 0.979579 3 6 0 0.475973 1.695041 -0.801298 4 1 0 0.591377 1.607840 -1.879741 5 6 0 1.640740 2.014275 0.048826 6 1 0 2.087074 3.004902 0.014459 7 6 0 2.027089 1.038475 0.887436 8 1 0 2.802792 1.165628 1.644376 9 6 0 -1.573325 0.318292 -0.504852 10 6 0 1.525424 -0.368869 0.782171 11 8 0 -1.513536 -0.476137 -1.414507 12 8 0 -2.540050 0.268865 0.474923 13 8 0 0.940671 -1.087659 1.554298 14 8 0 1.946930 -0.805894 -0.456183 15 6 0 1.726005 -2.195629 -0.810071 16 1 0 2.504781 -2.381283 -1.557315 17 1 0 1.834238 -2.843350 0.065500 18 1 0 0.719623 -2.275809 -1.238994 19 6 0 -3.544682 -0.767720 0.351392 20 1 0 -3.113755 -1.709772 0.706158 21 1 0 -4.344622 -0.412190 1.009374 22 1 0 -3.878339 -0.858420 -0.687755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103164 0.000000 3 C 1.341776 2.134045 0.000000 4 H 2.170636 3.135695 1.088100 0.000000 5 C 2.345394 2.549473 1.476924 2.232873 0.000000 6 H 3.167476 3.264690 2.230885 2.788707 1.087078 7 C 2.814203 2.781062 2.385134 3.169024 1.343398 8 H 3.818685 3.587187 3.416970 4.183934 2.148568 9 C 1.464724 2.146729 2.486552 2.870399 3.676022 10 C 2.852592 2.972694 2.805075 3.444647 2.496091 11 O 2.420047 3.270753 3.008019 2.998343 4.277026 12 O 2.281853 2.328022 3.571990 4.140427 4.550497 13 O 3.299588 3.196102 3.675350 4.379537 3.518314 14 O 3.341032 3.849502 2.921898 3.112900 2.881343 15 C 4.281895 4.842631 4.086560 4.110712 4.297472 16 H 5.054110 5.701338 4.615630 4.436009 4.758906 17 H 4.830159 5.191555 4.815933 5.014156 4.861506 18 H 4.005887 4.682224 4.002323 3.938240 4.572938 19 C 3.641994 3.755300 4.853818 5.265759 5.892338 20 H 4.022478 4.105533 5.172167 5.605481 6.075017 21 H 4.273598 4.165500 5.563910 6.065608 6.529545 22 H 3.987715 4.351697 5.049067 5.242292 6.265394 6 7 8 9 10 6 H 0.000000 7 C 2.152330 0.000000 8 H 2.559650 1.091256 0.000000 9 C 4.570130 3.926846 4.948490 0.000000 10 C 3.505305 1.497787 2.174798 3.425036 0.000000 11 O 5.208068 4.486537 5.539209 1.209200 3.751290 12 O 5.395203 4.649863 5.542361 1.377302 4.126644 13 O 4.520443 2.479003 2.924535 3.540760 1.206140 14 O 3.842305 2.283294 3.005286 3.695721 1.379194 15 C 5.277855 3.664916 4.299049 4.159151 2.431567 16 H 5.626362 4.230809 4.787506 5.002633 3.237614 17 H 5.853938 3.972573 4.416203 4.683243 2.594617 18 H 5.597051 4.149175 4.949434 3.539200 2.893241 19 C 6.786964 5.881693 6.760182 2.408075 5.103982 20 H 7.053738 5.832152 6.644824 2.820020 4.829677 21 H 7.350721 6.535902 7.346990 3.241385 5.874602 22 H 7.141745 6.399493 7.360238 2.594454 5.621476 11 12 13 14 15 11 O 0.000000 12 O 2.275677 0.000000 13 O 3.900115 3.888525 0.000000 14 O 3.605821 4.706915 2.265828 0.000000 15 C 3.717071 5.091578 2.726644 1.451003 0.000000 16 H 4.449364 6.050091 3.715109 2.001385 1.095140 17 H 4.359095 5.384041 2.469297 2.106201 1.094478 18 H 2.873434 4.476421 3.043524 2.068750 1.096909 19 C 2.707208 1.448811 4.654862 5.550804 5.582836 20 H 2.929126 2.073067 4.188644 5.270537 5.094927 21 H 3.727512 2.001488 5.356074 6.471977 6.583582 22 H 2.503318 2.100859 5.319982 5.830106 5.762964 16 17 18 19 20 16 H 0.000000 17 H 1.815671 0.000000 18 H 1.816382 1.807256 0.000000 19 C 6.545437 5.772586 4.794576 0.000000 20 H 6.094438 5.116451 4.335758 1.094997 0.000000 21 H 7.574929 6.706694 5.845923 1.095101 1.814027 22 H 6.619627 6.094331 4.842944 1.095162 1.803437 21 22 21 H 0.000000 22 H 1.815706 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3170129 0.6806056 0.5780368 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9127699229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000125 -0.000199 0.000103 Rot= 1.000000 0.000003 -0.000027 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) = -0.203149933369 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=5.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.63D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.46D-08 Max=2.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.12D-09 Max=2.91D-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 -0.001482767 -0.001333461 0.000629584 2 1 -0.000317302 -0.000049130 0.000012292 3 6 0.000510114 -0.002670967 0.003246347 4 1 0.000256677 -0.000470871 0.000312851 5 6 0.000268793 0.000318869 0.002786699 6 1 -0.000312403 0.000164125 0.000284565 7 6 0.006487074 0.000110496 -0.000756263 8 1 0.000811177 -0.000030141 -0.000371364 9 6 -0.002312718 -0.000071321 -0.001499851 10 6 0.004425346 0.000810201 0.000089858 11 8 -0.004532396 0.000896373 -0.002960073 12 8 -0.004095396 0.000430480 -0.002815758 13 8 0.002052456 0.005010367 0.000713465 14 8 0.002844026 -0.001042001 -0.000073605 15 6 -0.002025740 -0.000193803 0.000264743 16 1 -0.000271051 -0.000199785 -0.000030835 17 1 -0.000253225 -0.000032252 0.000017667 18 1 -0.000213039 0.000209417 0.000096393 19 6 -0.001543769 -0.001413972 -0.000064211 20 1 0.000031431 -0.000027929 0.000027582 21 1 -0.000107241 -0.000174319 0.000051056 22 1 -0.000220046 -0.000240379 0.000038856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487074 RMS 0.001763626 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 = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.001800483 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.84660 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600491 1.324526 -0.084254 2 1 0 -0.702790 1.595571 0.980122 3 6 0 0.476866 1.689962 -0.795132 4 1 0 0.596931 1.597301 -1.872944 5 6 0 1.641212 2.014873 0.053936 6 1 0 2.080229 3.008845 0.020636 7 6 0 2.039253 1.038675 0.886016 8 1 0 2.821118 1.165156 1.636427 9 6 0 -1.577722 0.318164 -0.507640 10 6 0 1.533896 -0.367303 0.782301 11 8 0 -1.520016 -0.474729 -1.418779 12 8 0 -2.545945 0.269493 0.470897 13 8 0 0.943766 -1.080559 1.555368 14 8 0 1.951156 -0.807429 -0.456239 15 6 0 1.722057 -2.196000 -0.809519 16 1 0 2.498554 -2.385970 -1.558081 17 1 0 1.828333 -2.844142 0.065952 18 1 0 0.714549 -2.270897 -1.236774 19 6 0 -3.547649 -0.770397 0.351182 20 1 0 -3.113053 -1.710470 0.706720 21 1 0 -4.347144 -0.416152 1.010424 22 1 0 -3.883322 -0.863838 -0.687041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103099 0.000000 3 C 1.341488 2.133548 0.000000 4 H 2.169709 3.135166 1.088430 0.000000 5 C 2.349661 2.554992 1.477222 2.231089 0.000000 6 H 3.167679 3.265448 2.230628 2.788956 1.087117 7 C 2.826903 2.799605 2.385683 3.162944 1.343040 8 H 3.833217 3.610253 3.418102 4.177253 2.149064 9 C 1.465265 2.147257 2.487130 2.868687 3.681810 10 C 2.858114 2.982411 2.799634 3.433351 2.493351 11 O 2.421529 3.272419 3.010376 2.996838 4.284900 12 O 2.281683 2.327018 3.571827 4.139364 4.555490 13 O 3.295076 3.194328 3.663145 4.364007 3.510332 14 O 3.345820 3.857587 2.919819 3.102210 2.884742 15 C 4.279526 4.843420 4.080614 4.097062 4.299249 16 H 5.054110 5.704713 4.613300 4.425128 4.764562 17 H 4.826960 5.191661 4.808953 5.000209 4.862632 18 H 3.998087 4.676864 3.992486 3.921925 4.570827 19 C 3.641984 3.753211 4.854290 5.265954 5.896640 20 H 4.018682 4.100490 5.167786 5.599999 6.075141 21 H 4.273837 4.162843 5.564784 6.067263 6.533388 22 H 3.991149 4.352460 5.054188 5.247498 6.273476 6 7 8 9 10 6 H 0.000000 7 C 2.152238 0.000000 8 H 2.561032 1.091067 0.000000 9 C 4.571591 3.942578 4.966308 0.000000 10 C 3.503853 1.497637 2.175983 3.437438 0.000000 11 O 5.212386 4.502317 5.555983 1.209208 3.765988 12 O 5.395208 4.667762 5.564713 1.377447 4.140963 13 O 4.513333 2.477757 2.928184 3.545466 1.206076 14 O 3.848118 2.284187 3.004526 3.704401 1.379058 15 C 5.282788 3.665866 4.299762 4.159411 2.431754 16 H 5.636610 4.232347 4.787423 5.003178 3.237742 17 H 5.858580 3.974074 4.418878 4.682991 2.595107 18 H 5.596591 4.149017 4.949684 3.534031 2.893382 19 C 6.787116 5.896801 6.779338 2.408973 5.115706 20 H 7.050731 5.842619 6.659426 2.819089 4.837762 21 H 7.349925 6.551188 7.367251 3.242443 5.885665 22 H 7.145797 6.416460 7.380030 2.597134 5.634871 11 12 13 14 15 11 O 0.000000 12 O 2.275362 0.000000 13 O 3.909322 3.895740 0.000000 14 O 3.617486 4.716276 2.266275 0.000000 15 C 3.720888 5.092539 2.728119 1.451007 0.000000 16 H 4.452094 6.051049 3.716857 2.001372 1.095163 17 H 4.362336 5.384515 2.472053 2.106174 1.094455 18 H 2.872737 4.472196 3.043929 2.068857 1.096918 19 C 2.707671 1.448832 4.660373 5.557892 5.581163 20 H 2.929602 2.073035 4.192227 5.273914 5.090482 21 H 3.727883 2.001378 5.360235 6.478641 6.581432 22 H 2.504409 2.100914 5.326927 5.839315 5.762806 16 17 18 19 20 16 H 0.000000 17 H 1.815655 0.000000 18 H 1.816357 1.807269 0.000000 19 C 6.543083 5.769139 4.789513 0.000000 20 H 6.088986 5.110096 4.329178 1.094997 0.000000 21 H 7.572383 6.702513 5.840437 1.095117 1.813967 22 H 6.618454 6.091930 4.839673 1.095133 1.803517 21 22 21 H 0.000000 22 H 1.815749 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3187809 0.6783573 0.5766029 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7603102552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000145 -0.000198 0.000101 Rot= 1.000000 0.000003 -0.000026 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) = -0.203859416262 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.43D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=5.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=7.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.45D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.09D-09 Max=2.85D-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 -0.001352648 -0.001366458 0.000736152 2 1 -0.000287403 -0.000064988 0.000025780 3 6 0.000402456 -0.002537986 0.003073091 4 1 0.000218819 -0.000434744 0.000294737 5 6 0.000248402 0.000251594 0.002506003 6 1 -0.000288669 0.000144671 0.000251278 7 6 0.005985650 0.000166815 -0.000736265 8 1 0.000739104 -0.000011709 -0.000341953 9 6 -0.002192470 -0.000062125 -0.001362045 10 6 0.004242041 0.000764653 0.000068676 11 8 -0.004320621 0.001027525 -0.002869157 12 8 -0.003962086 0.000420365 -0.002683688 13 8 0.002190286 0.004714910 0.000718732 14 8 0.002920695 -0.001066202 -0.000002066 15 6 -0.002020840 -0.000180671 0.000295980 16 1 -0.000273163 -0.000199534 -0.000027714 17 1 -0.000255228 -0.000032100 0.000019578 18 1 -0.000210684 0.000215640 0.000099494 19 6 -0.001496253 -0.001332053 -0.000150799 20 1 0.000026445 -0.000025199 0.000017996 21 1 -0.000107411 -0.000166881 0.000038163 22 1 -0.000206423 -0.000225524 0.000028026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985650 RMS 0.001680930 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001782552 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.02377 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603161 1.321692 -0.082639 2 1 0 -0.709470 1.593809 0.980996 3 6 0 0.477590 1.684884 -0.788994 4 1 0 0.601888 1.587068 -1.866198 5 6 0 1.641661 2.015372 0.058763 6 1 0 2.073553 3.012530 0.026365 7 6 0 2.051084 1.038995 0.884553 8 1 0 2.838734 1.165077 1.628686 9 6 0 -1.582118 0.318052 -0.510303 10 6 0 1.542452 -0.365749 0.782407 11 8 0 -1.526517 -0.473056 -1.423135 12 8 0 -2.551946 0.270132 0.466864 13 8 0 0.947223 -1.073536 1.556503 14 8 0 1.955713 -0.809078 -0.456188 15 6 0 1.717916 -2.196360 -0.808871 16 1 0 2.491970 -2.390892 -1.558819 17 1 0 1.822077 -2.844973 0.066480 18 1 0 0.709250 -2.265584 -1.234372 19 6 0 -3.550684 -0.773049 0.350784 20 1 0 -3.112447 -1.711144 0.707079 21 1 0 -4.349809 -0.420141 1.011215 22 1 0 -3.888244 -0.869179 -0.686552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103028 0.000000 3 C 1.341219 2.133137 0.000000 4 H 2.168790 3.134680 1.088754 0.000000 5 C 2.353808 2.560477 1.477490 2.229360 0.000000 6 H 3.167904 3.266390 2.230371 2.789181 1.087154 7 C 2.839084 2.817406 2.386172 3.157085 1.342709 8 H 3.847051 3.632225 3.419120 4.170824 2.149568 9 C 1.465792 2.147800 2.487628 2.866834 3.687476 10 C 2.863463 2.991731 2.794339 3.422465 2.490630 11 O 2.422939 3.274041 3.012521 2.995083 4.292510 12 O 2.281555 2.326193 3.571665 4.138136 4.560565 13 O 3.290531 3.192267 3.651136 4.348903 3.502402 14 O 3.350755 3.865561 2.918126 3.092327 2.888134 15 C 4.276857 4.843677 4.074661 4.083845 4.300848 16 H 5.053932 5.707690 4.611107 4.414868 4.770195 17 H 4.823392 5.191132 4.801988 4.986692 4.863698 18 H 3.989669 4.670711 3.982239 3.905594 4.568169 19 C 3.641934 3.751224 4.854639 5.265835 5.900933 20 H 4.014755 4.095368 5.163294 5.594304 6.075259 21 H 4.274092 4.160406 5.565578 6.068583 6.537323 22 H 3.994545 4.353347 5.059075 5.252238 6.281399 6 7 8 9 10 6 H 0.000000 7 C 2.152169 0.000000 8 H 2.562424 1.090882 0.000000 9 C 4.572981 3.957971 4.983639 0.000000 10 C 3.502347 1.497480 2.177146 3.449873 0.000000 11 O 5.216403 4.517848 5.572477 1.209217 3.780807 12 O 5.395371 4.685456 5.586608 1.377577 4.155479 13 O 4.506204 2.476451 2.931622 3.550461 1.206019 14 O 3.853755 2.285182 3.003950 3.713435 1.378929 15 C 5.287403 3.666907 4.300835 4.159524 2.431890 16 H 5.646667 4.234215 4.788043 5.003595 3.237921 17 H 5.863036 3.975788 4.422056 4.682515 2.595630 18 H 5.595468 4.148566 4.949873 3.528431 2.893267 19 C 6.787334 5.911701 6.798090 2.409818 5.127594 20 H 7.047770 5.852931 6.673721 2.818077 4.846013 21 H 7.349336 6.566319 7.387106 3.243464 5.896952 22 H 7.149751 6.433126 7.399375 2.599769 5.648340 11 12 13 14 15 11 O 0.000000 12 O 2.275067 0.000000 13 O 3.918955 3.903453 0.000000 14 O 3.629576 4.726068 2.266697 0.000000 15 C 3.724708 5.093409 2.729413 1.451029 0.000000 16 H 4.454744 6.051903 3.718454 2.001375 1.095182 17 H 4.365550 5.384818 2.474576 2.106160 1.094435 18 H 2.871837 4.467602 3.044108 2.068973 1.096928 19 C 2.708143 1.448854 4.666393 5.565331 5.579316 20 H 2.930162 2.072997 4.196306 5.277609 5.085858 21 H 3.728249 2.001276 5.364962 6.485688 6.579131 22 H 2.505439 2.100973 5.334304 5.848804 5.762413 16 17 18 19 20 16 H 0.000000 17 H 1.815639 0.000000 18 H 1.816331 1.807288 0.000000 19 C 6.540464 5.765436 4.784080 0.000000 20 H 6.083242 5.103475 4.322268 1.094997 0.000000 21 H 7.569602 6.698097 5.834587 1.095132 1.813905 22 H 6.616917 6.089218 4.836011 1.095105 1.803600 21 22 21 H 0.000000 22 H 1.815789 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3205784 0.6761000 0.5751586 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6083492770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000165 -0.000196 0.000097 Rot= 1.000000 0.000004 -0.000025 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) = -0.204532921607 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=7.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.44D-08 Max=2.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=2.81D-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 -0.001237684 -0.001386977 0.000823208 2 1 -0.000259120 -0.000079485 0.000037849 3 6 0.000299665 -0.002405792 0.002899529 4 1 0.000183992 -0.000399895 0.000276373 5 6 0.000222270 0.000191190 0.002244559 6 1 -0.000267671 0.000127395 0.000220758 7 6 0.005528422 0.000214570 -0.000723600 8 1 0.000675217 0.000004423 -0.000316904 9 6 -0.002082218 -0.000049225 -0.001233872 10 6 0.004067591 0.000718353 0.000057106 11 8 -0.004111668 0.001145424 -0.002773266 12 8 -0.003826270 0.000402169 -0.002547134 13 8 0.002309929 0.004418819 0.000723923 14 8 0.002978878 -0.001085348 0.000068902 15 6 -0.002008157 -0.000163199 0.000327702 16 1 -0.000274217 -0.000198011 -0.000024226 17 1 -0.000256213 -0.000031375 0.000021581 18 1 -0.000207237 0.000220986 0.000102302 19 6 -0.001454649 -0.001251327 -0.000235891 20 1 0.000020490 -0.000022936 0.000008592 21 1 -0.000108028 -0.000159243 0.000025350 22 1 -0.000193322 -0.000210513 0.000017158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528422 RMS 0.001602973 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 = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001776397 at pt 71 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.20094 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605735 1.318678 -0.080771 2 1 0 -0.715793 1.591599 0.982197 3 6 0 0.478133 1.679825 -0.782910 4 1 0 0.606241 1.577182 -1.859538 5 6 0 1.642074 2.015772 0.063299 6 1 0 2.067029 3.015969 0.031643 7 6 0 2.062590 1.039427 0.883034 8 1 0 2.855694 1.165379 1.621107 9 6 0 -1.586515 0.317966 -0.512837 10 6 0 1.551087 -0.364215 0.782503 11 8 0 -1.533023 -0.471115 -1.427562 12 8 0 -2.558041 0.270769 0.462843 13 8 0 0.951043 -1.066622 1.557705 14 8 0 1.960589 -0.810839 -0.456020 15 6 0 1.713595 -2.196699 -0.808120 16 1 0 2.485043 -2.396027 -1.559516 17 1 0 1.815481 -2.845831 0.067092 18 1 0 0.703750 -2.259873 -1.231786 19 6 0 -3.553794 -0.775668 0.350183 20 1 0 -3.111974 -1.711799 0.707217 21 1 0 -4.352634 -0.424139 1.011718 22 1 0 -3.893092 -0.874412 -0.686313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102950 0.000000 3 C 1.340968 2.132802 0.000000 4 H 2.167884 3.134237 1.089071 0.000000 5 C 2.357825 2.565898 1.477731 2.227692 0.000000 6 H 3.168138 3.267489 2.230105 2.789368 1.087191 7 C 2.850765 2.834456 2.386626 3.151482 1.342404 8 H 3.860231 3.653135 3.420051 4.164674 2.150072 9 C 1.466300 2.148353 2.488046 2.864858 3.693002 10 C 2.868667 3.000638 2.789238 3.412058 2.487945 11 O 2.424266 3.275605 3.014443 2.993088 4.299827 12 O 2.281475 2.325553 3.571511 4.136768 4.565702 13 O 3.286004 3.189936 3.639381 4.334298 3.494556 14 O 3.355841 3.873396 2.916837 3.083304 2.891517 15 C 4.273898 4.843383 4.068715 4.071105 4.302255 16 H 5.053576 5.710238 4.609053 4.405259 4.775782 17 H 4.819469 5.189947 4.795056 4.973652 4.864696 18 H 3.980655 4.663760 3.971601 3.889290 4.564958 19 C 3.641848 3.749351 4.854871 5.265421 5.905207 20 H 4.010729 4.090199 5.158726 5.588448 6.075391 21 H 4.274365 4.158206 5.566297 6.069583 6.541344 22 H 3.997879 4.354349 5.063700 5.256498 6.289128 6 7 8 9 10 6 H 0.000000 7 C 2.152116 0.000000 8 H 2.563800 1.090701 0.000000 9 C 4.574283 3.973026 5.000505 0.000000 10 C 3.500804 1.497316 2.178282 3.462344 0.000000 11 O 5.220096 4.533103 5.588679 1.209228 3.795728 12 O 5.395677 4.702938 5.608068 1.377694 4.170170 13 O 4.499093 2.475108 2.934884 3.555760 1.205971 14 O 3.859223 2.286254 3.003516 3.722818 1.378806 15 C 5.291694 3.668012 4.302220 4.159503 2.431972 16 H 5.656520 4.236374 4.789295 5.003887 3.238145 17 H 5.867301 3.977694 4.425698 4.681828 2.596176 18 H 5.593683 4.147806 4.949971 3.522422 2.892898 19 C 6.787608 5.926404 6.816483 2.410606 5.139650 20 H 7.044875 5.863128 6.687781 2.817002 4.854461 21 H 7.348943 6.581313 7.406613 3.244441 5.908473 22 H 7.153570 6.449479 7.418291 2.602336 5.661873 11 12 13 14 15 11 O 0.000000 12 O 2.274794 0.000000 13 O 3.928999 3.911650 0.000000 14 O 3.642064 4.736264 2.267090 0.000000 15 C 3.728522 5.094175 2.730510 1.451065 0.000000 16 H 4.457303 6.052639 3.719884 2.001393 1.095198 17 H 4.368724 5.384934 2.476845 2.106156 1.094417 18 H 2.870738 4.462644 3.044053 2.069096 1.096938 19 C 2.708624 1.448877 4.672935 5.573115 5.577310 20 H 2.930813 2.072953 4.200916 5.281642 5.081092 21 H 3.728605 2.001181 5.370277 6.493117 6.576695 22 H 2.506397 2.101038 5.342116 5.858553 5.761789 16 17 18 19 20 16 H 0.000000 17 H 1.815624 0.000000 18 H 1.816302 1.807312 0.000000 19 C 6.537589 5.761495 4.778302 0.000000 20 H 6.077240 5.096627 4.315074 1.094997 0.000000 21 H 7.566598 6.693471 5.828400 1.095147 1.813842 22 H 6.615013 6.086207 4.831976 1.095079 1.803686 21 22 21 H 0.000000 22 H 1.815828 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3224015 0.6738352 0.5737044 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4567914221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000184 -0.000193 0.000092 Rot= 1.000000 0.000004 -0.000024 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) = -0.205172925813 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.65D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.43D-08 Max=2.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.81D-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 -0.001136305 -0.001396305 0.000893074 2 1 -0.000232624 -0.000092513 0.000048540 3 6 0.000202490 -0.002274564 0.002728016 4 1 0.000152075 -0.000366383 0.000258050 5 6 0.000192636 0.000137145 0.002001806 6 1 -0.000248891 0.000112016 0.000192825 7 6 0.005111099 0.000254414 -0.000717104 8 1 0.000618455 0.000018438 -0.000295644 9 6 -0.001980572 -0.000033902 -0.001114766 10 6 0.003901380 0.000671962 0.000052883 11 8 -0.003907519 0.001249980 -0.002673627 12 8 -0.003688649 0.000376830 -0.002407866 13 8 0.002412902 0.004126163 0.000729713 14 8 0.003019394 -0.001100269 0.000137625 15 6 -0.001987759 -0.000142744 0.000359076 16 1 -0.000274197 -0.000195382 -0.000020465 17 1 -0.000256179 -0.000030169 0.000023628 18 1 -0.000202751 0.000225352 0.000104751 19 6 -0.001418801 -0.001172071 -0.000319006 20 1 0.000013671 -0.000021121 -0.000000556 21 1 -0.000109033 -0.000151425 0.000012708 22 1 -0.000180820 -0.000195452 0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111099 RMS 0.001529527 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001783278 at pt 71 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.37811 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608221 1.315502 -0.078667 2 1 0 -0.721749 1.588942 0.983717 3 6 0 0.478488 1.674802 -0.776900 4 1 0 0.609986 1.567680 -1.852995 5 6 0 1.642438 2.016076 0.067539 6 1 0 2.060643 3.019172 0.036470 7 6 0 2.073781 1.039966 0.881446 8 1 0 2.872051 1.166046 1.613644 9 6 0 -1.590916 0.317913 -0.515238 10 6 0 1.559795 -0.362709 0.782603 11 8 0 -1.539519 -0.468908 -1.432044 12 8 0 -2.564212 0.271390 0.458856 13 8 0 0.955222 -1.059847 1.558978 14 8 0 1.965769 -0.812710 -0.455729 15 6 0 1.709108 -2.197008 -0.807259 16 1 0 2.477793 -2.401349 -1.560157 17 1 0 1.808564 -2.846703 0.067796 18 1 0 0.698072 -2.253770 -1.229017 19 6 0 -3.556987 -0.778242 0.349365 20 1 0 -3.111673 -1.712440 0.707116 21 1 0 -4.355634 -0.428128 1.011907 22 1 0 -3.897856 -0.879506 -0.686346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102868 0.000000 3 C 1.340732 2.132536 0.000000 4 H 2.166994 3.133832 1.089379 0.000000 5 C 2.361704 2.571227 1.477946 2.226087 0.000000 6 H 3.168373 3.268722 2.229825 2.789500 1.087227 7 C 2.861970 2.850758 2.387067 3.146163 1.342122 8 H 3.872796 3.673016 3.420918 4.158826 2.150568 9 C 1.466789 2.148915 2.488383 2.862775 3.698374 10 C 2.873755 3.009124 2.784371 3.402192 2.485310 11 O 2.425504 3.277102 3.016134 2.990864 4.306826 12 O 2.281447 2.325101 3.571370 4.135282 4.570882 13 O 3.281542 3.187356 3.627934 4.320260 3.486827 14 O 3.361084 3.881068 2.915968 3.075184 2.894889 15 C 4.270665 4.842528 4.062790 4.058880 4.303463 16 H 5.053046 5.712336 4.607138 4.396322 4.781303 17 H 4.815210 5.188096 4.788175 4.961129 4.865616 18 H 3.971072 4.656020 3.960594 3.873060 4.561192 19 C 3.641730 3.747604 4.854993 5.264732 5.909456 20 H 4.006640 4.085018 5.154122 5.582482 6.075563 21 H 4.274658 4.156259 5.566945 6.070279 6.545444 22 H 4.001129 4.355457 5.068045 5.260269 6.296634 6 7 8 9 10 6 H 0.000000 7 C 2.152072 0.000000 8 H 2.565139 1.090525 0.000000 9 C 4.575486 3.987743 5.016926 0.000000 10 C 3.499241 1.497147 2.179390 3.474854 0.000000 11 O 5.223448 4.548064 5.604574 1.209240 3.810733 12 O 5.396110 4.720199 5.629112 1.377799 4.185012 13 O 4.492036 2.473750 2.937996 3.561378 1.205931 14 O 3.864528 2.287381 3.003186 3.732540 1.378688 15 C 5.295658 3.669157 4.303875 4.159358 2.431997 16 H 5.666153 4.238786 4.791113 5.004062 3.238410 17 H 5.871373 3.979769 4.429763 4.680938 2.596740 18 H 5.591241 4.146725 4.949954 3.516035 2.892281 19 C 6.787933 5.940921 6.834559 2.411333 5.151875 20 H 7.042072 5.873251 6.701674 2.815881 4.863135 21 H 7.348740 6.596188 7.425827 3.245368 5.920233 22 H 7.157225 6.465508 7.436792 2.604815 5.675459 11 12 13 14 15 11 O 0.000000 12 O 2.274542 0.000000 13 O 3.939436 3.920316 0.000000 14 O 3.654920 4.746838 2.267449 0.000000 15 C 3.732327 5.094831 2.731402 1.451113 0.000000 16 H 4.459769 6.053244 3.721137 2.001426 1.095211 17 H 4.371852 5.384849 2.478845 2.106162 1.094403 18 H 2.869455 4.457336 3.043763 2.069223 1.096948 19 C 2.709111 1.448902 4.680011 5.581237 5.575163 20 H 2.931561 2.072904 4.206089 5.286033 5.076226 21 H 3.728949 2.001095 5.376202 6.500922 6.574146 22 H 2.507271 2.101108 5.350362 5.868538 5.760944 16 17 18 19 20 16 H 0.000000 17 H 1.815610 0.000000 18 H 1.816270 1.807341 0.000000 19 C 6.534472 5.757339 4.772212 0.000000 20 H 6.071018 5.089598 4.307646 1.094997 0.000000 21 H 7.563388 6.688660 5.821911 1.095161 1.813779 22 H 6.612749 6.082912 4.827593 1.095054 1.803774 21 22 21 H 0.000000 22 H 1.815865 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3242464 0.6715639 0.5722404 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3055106510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000203 -0.000188 0.000085 Rot= 1.000000 0.000004 -0.000023 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) = -0.205781721103 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.42D-08 Max=2.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.81D-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 -0.001046970 -0.001395825 0.000947948 2 1 -0.000208005 -0.000104040 0.000057908 3 6 0.000111478 -0.002144715 0.002560495 4 1 0.000122930 -0.000334279 0.000240013 5 6 0.000161316 0.000089028 0.001777133 6 1 -0.000231915 0.000098305 0.000167307 7 6 0.004729756 0.000287063 -0.000715596 8 1 0.000567878 0.000030509 -0.000277627 9 6 -0.001886338 -0.000017258 -0.001004267 10 6 0.003742737 0.000626068 0.000054026 11 8 -0.003709747 0.001341389 -0.002571366 12 8 -0.003549891 0.000345364 -0.002267413 13 8 0.002500692 0.003840399 0.000736577 14 8 0.003043047 -0.001111626 0.000202642 15 6 -0.001959793 -0.000120557 0.000389409 16 1 -0.000273106 -0.000191808 -0.000016508 17 1 -0.000255135 -0.000028569 0.000025678 18 1 -0.000197287 0.000228650 0.000106783 19 6 -0.001388422 -0.001094492 -0.000399715 20 1 0.000006108 -0.000019725 -0.000009391 21 1 -0.000110365 -0.000143451 0.000000321 22 1 -0.000168969 -0.000180430 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729756 RMS 0.001460372 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001804526 at pt 71 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.55528 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610628 1.312179 -0.076342 2 1 0 -0.727329 1.585844 0.985549 3 6 0 0.478649 1.669835 -0.770983 4 1 0 0.613124 1.558595 -1.846595 5 6 0 1.642747 2.016287 0.071477 6 1 0 2.054389 3.022149 0.040848 7 6 0 2.084664 1.040604 0.879776 8 1 0 2.887850 1.167062 1.606259 9 6 0 -1.595320 0.317898 -0.517505 10 6 0 1.568568 -0.361237 0.782716 11 8 0 -1.545994 -0.466440 -1.436568 12 8 0 -2.570444 0.271980 0.454920 13 8 0 0.959756 -1.053234 1.560327 14 8 0 1.971238 -0.814689 -0.455310 15 6 0 1.704472 -2.197279 -0.806284 16 1 0 2.470242 -2.406835 -1.560732 17 1 0 1.801344 -2.847578 0.068597 18 1 0 0.692248 -2.247287 -1.226069 19 6 0 -3.560275 -0.780762 0.348316 20 1 0 -3.111582 -1.713075 0.706762 21 1 0 -4.358824 -0.432089 1.011756 22 1 0 -3.902529 -0.884429 -0.686677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102781 0.000000 3 C 1.340510 2.132333 0.000000 4 H 2.166122 3.133464 1.089679 0.000000 5 C 2.365442 2.576445 1.478137 2.224546 0.000000 6 H 3.168603 3.270074 2.229524 2.789566 1.087266 7 C 2.872719 2.866318 2.387513 3.141154 1.341862 8 H 3.884785 3.691907 3.421740 4.153297 2.151051 9 C 1.467256 2.149481 2.488642 2.860601 3.703580 10 C 2.878750 3.017186 2.779777 3.392920 2.482737 11 O 2.426646 3.278526 3.017591 2.988424 4.313490 12 O 2.281476 2.324839 3.571247 4.133697 4.576091 13 O 3.277190 3.184550 3.616846 4.306847 3.479240 14 O 3.366484 3.888560 2.915533 3.068001 2.898247 15 C 4.267177 4.841110 4.056902 4.047206 4.304464 16 H 5.052350 5.713974 4.605365 4.388080 4.786738 17 H 4.810634 5.185578 4.781363 4.949161 4.866451 18 H 3.960954 4.647510 3.949250 3.856949 4.556878 19 C 3.641587 3.745994 4.855014 5.263789 5.913675 20 H 4.002523 4.079860 5.149522 5.576459 6.075802 21 H 4.274974 4.154576 5.567530 6.070689 6.549620 22 H 4.004274 4.356660 5.072090 5.263544 6.303890 6 7 8 9 10 6 H 0.000000 7 C 2.152031 0.000000 8 H 2.566421 1.090356 0.000000 9 C 4.576583 4.002123 5.032918 0.000000 10 C 3.497670 1.496976 2.180465 3.487404 0.000000 11 O 5.226449 4.562709 5.620151 1.209254 3.825805 12 O 5.396662 4.737227 5.649754 1.377891 4.199980 13 O 4.485062 2.472393 2.940981 3.567325 1.205898 14 O 3.869679 2.288544 3.002929 3.742587 1.378575 15 C 5.299293 3.670318 4.305756 4.159103 2.431962 16 H 5.675550 4.241413 4.793430 5.004127 3.238709 17 H 5.875245 3.981990 4.434212 4.679859 2.597314 18 H 5.588154 4.145315 4.949801 3.509303 2.891425 19 C 6.788307 5.955263 6.852353 2.412000 5.164275 20 H 7.039393 5.883338 6.715465 2.814735 4.872067 21 H 7.348723 6.610960 7.444797 3.246240 5.932239 22 H 7.160692 6.481204 7.454892 2.607186 5.689090 11 12 13 14 15 11 O 0.000000 12 O 2.274311 0.000000 13 O 3.950252 3.929431 0.000000 14 O 3.668115 4.757756 2.267773 0.000000 15 C 3.736120 5.095369 2.732086 1.451172 0.000000 16 H 4.462141 6.053711 3.722205 2.001472 1.095220 17 H 4.374930 5.384554 2.480564 2.106177 1.094391 18 H 2.868005 4.451695 3.043243 2.069353 1.096958 19 C 2.709601 1.448929 4.687632 5.589687 5.572897 20 H 2.932410 2.072849 4.211859 5.290800 5.071306 21 H 3.729274 2.001021 5.382755 6.509098 6.571509 22 H 2.508049 2.101185 5.359043 5.878735 5.759891 16 17 18 19 20 16 H 0.000000 17 H 1.815597 0.000000 18 H 1.816237 1.807374 0.000000 19 C 6.531134 5.752993 4.765851 0.000000 20 H 6.064618 5.082439 4.300040 1.094997 0.000000 21 H 7.559990 6.683697 5.815164 1.095174 1.813714 22 H 6.610136 6.079355 4.822893 1.095032 1.803864 21 22 21 H 0.000000 22 H 1.815900 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3261088 0.6692872 0.5707669 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1543603530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000221 -0.000183 0.000077 Rot= 1.000000 0.000004 -0.000022 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) = -0.206361431333 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.40D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.93D-07 Max=7.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.41D-08 Max=2.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-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 -0.000968208 -0.001386978 0.000989864 2 1 -0.000185290 -0.000114093 0.000066018 3 6 0.000027005 -0.002016819 0.002398498 4 1 0.000096426 -0.000303656 0.000222471 5 6 0.000129720 0.000046472 0.001569878 6 1 -0.000216416 0.000086070 0.000144046 7 6 0.004380858 0.000313244 -0.000717944 8 1 0.000522667 0.000040801 -0.000262347 9 6 -0.001798509 -0.000000165 -0.000901866 10 6 0.003591046 0.000581203 0.000058808 11 8 -0.003519554 0.001420035 -0.002467588 12 8 -0.003410629 0.000308814 -0.002127118 13 8 0.002574685 0.003564325 0.000744825 14 8 0.003050603 -0.001119898 0.000262761 15 6 -0.001924488 -0.000097751 0.000418159 16 1 -0.000270951 -0.000187445 -0.000012423 17 1 -0.000253097 -0.000026657 0.000027700 18 1 -0.000190920 0.000230807 0.000108352 19 6 -0.001363113 -0.001018726 -0.000477639 20 1 -0.000002072 -0.000018710 -0.000017867 21 1 -0.000111963 -0.000135350 -0.000011741 22 1 -0.000157800 -0.000165525 -0.000014849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380858 RMS 0.001395295 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 = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001840593 at pt 71 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.73245 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612965 1.308727 -0.073814 2 1 0 -0.732533 1.582316 0.987684 3 6 0 0.478614 1.664941 -0.765173 4 1 0 0.615657 1.549957 -1.840362 5 6 0 1.642993 2.016407 0.075112 6 1 0 2.048261 3.024908 0.044782 7 6 0 2.095245 1.041334 0.878014 8 1 0 2.903130 1.168409 1.598914 9 6 0 -1.599728 0.317925 -0.519634 10 6 0 1.577398 -0.359806 0.782853 11 8 0 -1.552437 -0.463716 -1.441119 12 8 0 -2.576721 0.272527 0.451054 13 8 0 0.964641 -1.046803 1.561758 14 8 0 1.976975 -0.816776 -0.454762 15 6 0 1.699706 -2.197508 -0.805191 16 1 0 2.462417 -2.412461 -1.561226 17 1 0 1.793845 -2.848446 0.069502 18 1 0 0.686308 -2.240443 -1.222947 19 6 0 -3.563666 -0.783218 0.347024 20 1 0 -3.111740 -1.713710 0.706141 21 1 0 -4.362220 -0.436001 1.011242 22 1 0 -3.907105 -0.889151 -0.687325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102691 0.000000 3 C 1.340302 2.132186 0.000000 4 H 2.165270 3.133131 1.089969 0.000000 5 C 2.369036 2.581540 1.478305 2.223068 0.000000 6 H 3.168827 3.271537 2.229199 2.789552 1.087307 7 C 2.883033 2.881149 2.387979 3.136470 1.341623 8 H 3.896233 3.709847 3.422533 4.148100 2.151516 9 C 1.467701 2.150051 2.488824 2.858348 3.708612 10 C 2.883673 3.024827 2.775484 3.384287 2.480240 11 O 2.427691 3.279874 3.018816 2.985783 4.319807 12 O 2.281564 2.324768 3.571148 4.132033 4.581314 13 O 3.272989 3.181545 3.606160 4.294109 3.471821 14 O 3.372043 3.895860 2.915538 3.061781 2.901592 15 C 4.263454 4.839138 4.051071 4.036116 4.305256 16 H 5.051495 5.715145 4.603735 4.380547 4.792069 17 H 4.805763 5.182402 4.774639 4.937779 4.867195 18 H 3.950345 4.638264 3.937603 3.841006 4.552030 19 C 3.641425 3.744530 4.854945 5.262614 5.917865 20 H 3.998416 4.074761 5.144967 5.570430 6.076138 21 H 4.275317 4.153165 5.568059 6.070827 6.553871 22 H 4.007297 4.357948 5.075823 5.266320 6.310877 6 7 8 9 10 6 H 0.000000 7 C 2.151987 0.000000 8 H 2.567629 1.090194 0.000000 9 C 4.577569 4.016164 5.048495 0.000000 10 C 3.496105 1.496802 2.181504 3.499989 0.000000 11 O 5.229093 4.577023 5.635397 1.209270 3.840926 12 O 5.397325 4.754012 5.670005 1.377974 4.215049 13 O 4.478201 2.471051 2.943856 3.573607 1.205874 14 O 3.874682 2.289727 3.002717 3.752941 1.378467 15 C 5.302600 3.671474 4.307823 4.158752 2.431869 16 H 5.684695 4.244220 4.796180 5.004093 3.239036 17 H 5.878913 3.984334 4.439002 4.678603 2.597892 18 H 5.584440 4.143574 4.949492 3.502265 2.890341 19 C 6.788733 5.969440 6.869900 2.412605 5.176849 20 H 7.036867 5.893429 6.729213 2.813582 4.881287 21 H 7.348891 6.625642 7.463565 3.247052 5.944496 22 H 7.163953 6.496559 7.472600 2.609433 5.702754 11 12 13 14 15 11 O 0.000000 12 O 2.274100 0.000000 13 O 3.961432 3.938976 0.000000 14 O 3.681616 4.768986 2.268058 0.000000 15 C 3.739903 5.095787 2.732561 1.451240 0.000000 16 H 4.464424 6.054035 3.723088 2.001531 1.095227 17 H 4.377958 5.384041 2.482000 2.106198 1.094381 18 H 2.866416 4.445746 3.042504 2.069483 1.096969 19 C 2.710089 1.448958 4.695808 5.598454 5.570538 20 H 2.933366 2.072788 4.218261 5.295961 5.066379 21 H 3.729575 2.000957 5.389953 6.517634 6.568811 22 H 2.508718 2.101268 5.368160 5.889119 5.758648 16 17 18 19 20 16 H 0.000000 17 H 1.815584 0.000000 18 H 1.816201 1.807410 0.000000 19 C 6.527597 5.748487 4.759264 0.000000 20 H 6.058088 5.075204 4.292318 1.094996 0.000000 21 H 7.556431 6.678615 5.808205 1.095187 1.813650 22 H 6.607192 6.075562 4.817917 1.095011 1.803954 21 22 21 H 0.000000 22 H 1.815931 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3279846 0.6670057 0.5692840 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0031837748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000238 -0.000177 0.000069 Rot= 1.000000 0.000004 -0.000020 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) = -0.206914024343 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=7.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.40D-08 Max=2.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-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 -0.000898597 -0.001371187 0.001020684 2 1 -0.000164454 -0.000122736 0.000072948 3 6 -0.000050702 -0.001891541 0.002243188 4 1 0.000072415 -0.000274586 0.000205591 5 6 0.000098892 0.000009143 0.001379350 6 1 -0.000202152 0.000075162 0.000122895 7 6 0.004061264 0.000333667 -0.000723112 8 1 0.000482110 0.000049474 -0.000249347 9 6 -0.001716234 0.000016625 -0.000807139 10 6 0.003445730 0.000537800 0.000065840 11 8 -0.003337823 0.001486521 -0.002363270 12 8 -0.003271480 0.000268225 -0.001988118 13 8 0.002636175 0.003300146 0.000754567 14 8 0.003042831 -0.001125391 0.000317037 15 6 -0.001882158 -0.000075287 0.000444931 16 1 -0.000267741 -0.000182438 -0.000008265 17 1 -0.000250093 -0.000024505 0.000029678 18 1 -0.000183740 0.000231767 0.000109427 19 6 -0.001342411 -0.000944865 -0.000552444 20 1 -0.000010740 -0.000018034 -0.000025950 21 1 -0.000113765 -0.000127153 -0.000023418 22 1 -0.000147325 -0.000150808 -0.000025073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061264 RMS 0.001334077 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 = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.001891183 at pt 71 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 6.90962 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615239 1.305159 -0.071097 2 1 0 -0.737363 1.578368 0.990111 3 6 0 0.478380 1.660136 -0.759484 4 1 0 0.617594 1.541791 -1.834314 5 6 0 1.643172 2.016441 0.078444 6 1 0 2.042258 3.027457 0.048276 7 6 0 2.105532 1.042148 0.876149 8 1 0 2.917927 1.170067 1.591578 9 6 0 -1.604139 0.317999 -0.521626 10 6 0 1.586277 -0.358420 0.783018 11 8 0 -1.558839 -0.460742 -1.445685 12 8 0 -2.583026 0.273015 0.447275 13 8 0 0.969870 -1.040570 1.563277 14 8 0 1.982958 -0.818969 -0.454086 15 6 0 1.694832 -2.197691 -0.803976 16 1 0 2.454350 -2.418202 -1.561629 17 1 0 1.786095 -2.849296 0.070517 18 1 0 0.680286 -2.233264 -1.219661 19 6 0 -3.567171 -0.785601 0.345478 20 1 0 -3.112185 -1.714350 0.705240 21 1 0 -4.365835 -0.439843 1.010345 22 1 0 -3.911581 -0.893643 -0.688311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102597 0.000000 3 C 1.340107 2.132088 0.000000 4 H 2.164441 3.132829 1.090250 0.000000 5 C 2.372489 2.586502 1.478451 2.221653 0.000000 6 H 3.169045 3.273103 2.228847 2.789447 1.087351 7 C 2.892930 2.895267 2.388478 3.132126 1.341402 8 H 3.907172 3.726877 3.423309 4.143240 2.151958 9 C 1.468123 2.150623 2.488934 2.856031 3.713464 10 C 2.888543 3.032052 2.771519 3.376325 2.477828 11 O 2.428638 3.281142 3.019811 2.982957 4.325769 12 O 2.281713 2.324885 3.571075 4.130303 4.586537 13 O 3.268974 3.178364 3.595913 4.282091 3.464590 14 O 3.377755 3.902957 2.915987 3.056539 2.904926 15 C 4.259518 4.836625 4.045314 4.025638 4.305839 16 H 5.050492 5.715853 4.602253 4.373736 4.797281 17 H 4.800620 5.178581 4.768018 4.927009 4.867842 18 H 3.939292 4.628321 3.925696 3.825280 4.546671 19 C 3.641252 3.743222 4.854797 5.261226 5.922028 20 H 3.994355 4.069757 5.140499 5.564444 6.076603 21 H 4.275689 4.152035 5.568538 6.070709 6.558196 22 H 4.010182 4.359312 5.079233 5.268594 6.317577 6 7 8 9 10 6 H 0.000000 7 C 2.151937 0.000000 8 H 2.568749 1.090040 0.000000 9 C 4.578445 4.029866 5.063667 0.000000 10 C 3.494557 1.496626 2.182506 3.512604 0.000000 11 O 5.231381 4.590992 5.650304 1.209287 3.856079 12 O 5.398092 4.770542 5.689869 1.378046 4.230192 13 O 4.471474 2.469733 2.946632 3.580230 1.205857 14 O 3.879546 2.290918 3.002527 3.763578 1.378364 15 C 5.305583 3.672608 4.310039 4.158320 2.431718 16 H 5.693576 4.247170 4.799301 5.003971 3.239385 17 H 5.882375 3.986780 4.444091 4.677187 2.598470 18 H 5.580127 4.141505 4.949016 3.494966 2.889045 19 C 6.789214 5.983463 6.887227 2.413150 5.189600 20 H 7.034530 5.903563 6.742975 2.812444 4.890822 21 H 7.349244 6.640248 7.482167 3.247803 5.957008 22 H 7.166993 6.511564 7.489924 2.611542 5.716442 11 12 13 14 15 11 O 0.000000 12 O 2.273907 0.000000 13 O 3.972961 3.948929 0.000000 14 O 3.695392 4.780491 2.268305 0.000000 15 C 3.743683 5.096086 2.732835 1.451315 0.000000 16 H 4.466629 6.054213 3.723786 2.001601 1.095230 17 H 4.380941 5.383307 2.483152 2.106227 1.094375 18 H 2.864717 4.439517 3.041566 2.069611 1.096979 19 C 2.710570 1.448990 4.704549 5.607526 5.568116 20 H 2.934432 2.072722 4.225327 5.301531 5.061498 21 H 3.729845 2.000905 5.397810 6.526520 6.566085 22 H 2.509265 2.101358 5.377713 5.899663 5.757237 16 17 18 19 20 16 H 0.000000 17 H 1.815574 0.000000 18 H 1.816162 1.807449 0.000000 19 C 6.523890 5.743857 4.752502 0.000000 20 H 6.051480 5.067951 4.284548 1.094995 0.000000 21 H 7.552739 6.673454 5.801088 1.095199 1.813586 22 H 6.603941 6.071566 4.812708 1.094993 1.804044 21 22 21 H 0.000000 22 H 1.815960 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298696 0.6647204 0.5677920 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8518227508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000254 -0.000170 0.000059 Rot= 1.000000 0.000005 -0.000019 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) = -0.207441321591 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=4.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.39D-08 Max=2.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.92D-09 Max=2.77D-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 -0.000836832 -0.001349840 0.001042075 2 1 -0.000145430 -0.000130064 0.000078774 3 6 -0.000121543 -0.001769578 0.002095393 4 1 0.000050755 -0.000247131 0.000189501 5 6 0.000069562 -0.000023277 0.001204827 6 1 -0.000188942 0.000065449 0.000103717 7 6 0.003768193 0.000349018 -0.000730185 8 1 0.000445602 0.000056681 -0.000238230 9 6 -0.001638806 0.000032553 -0.000719614 10 6 0.003306298 0.000496227 0.000073995 11 8 -0.003165154 0.001541559 -0.002259337 12 8 -0.003133028 0.000224594 -0.001851392 13 8 0.002686329 0.003049469 0.000765770 14 8 0.003020513 -0.001128250 0.000364791 15 6 -0.001833183 -0.000053965 0.000469474 16 1 -0.000263497 -0.000176924 -0.000004078 17 1 -0.000246159 -0.000022178 0.000031604 18 1 -0.000175847 0.000231497 0.000109989 19 6 -0.001325809 -0.000872957 -0.000623843 20 1 -0.000019768 -0.000017650 -0.000033616 21 1 -0.000115711 -0.000118895 -0.000034654 22 1 -0.000137543 -0.000136339 -0.000034962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768193 RMS 0.001276499 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 71 Maximum DWI gradient std dev = 0.001954966 at pt 71 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.08679 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617456 1.301490 -0.068206 2 1 0 -0.741823 1.574016 0.992817 3 6 0 0.477948 1.655435 -0.753923 4 1 0 0.618945 1.534115 -1.828465 5 6 0 1.643282 2.016394 0.081475 6 1 0 2.036381 3.029806 0.051340 7 6 0 2.115530 1.043037 0.874175 8 1 0 2.932271 1.172016 1.584222 9 6 0 -1.608549 0.318118 -0.523477 10 6 0 1.595195 -0.357083 0.783216 11 8 0 -1.565196 -0.457528 -1.450253 12 8 0 -2.589343 0.273434 0.443597 13 8 0 0.975439 -1.034544 1.564890 14 8 0 1.989162 -0.821265 -0.453287 15 6 0 1.689873 -2.197829 -0.802640 16 1 0 2.446075 -2.424036 -1.561928 17 1 0 1.778126 -2.850118 0.071648 18 1 0 0.674218 -2.225780 -1.216222 19 6 0 -3.570799 -0.787901 0.343668 20 1 0 -3.112954 -1.715002 0.704048 21 1 0 -4.369681 -0.443594 1.009043 22 1 0 -3.915953 -0.897876 -0.689651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102500 0.000000 3 C 1.339924 2.132035 0.000000 4 H 2.163634 3.132557 1.090522 0.000000 5 C 2.375800 2.591326 1.478575 2.220299 0.000000 6 H 3.169261 3.274771 2.228465 2.789244 1.087400 7 C 2.902428 2.908690 2.389018 3.128128 1.341199 8 H 3.917632 3.743038 3.424079 4.138723 2.152375 9 C 1.468522 2.151195 2.488974 2.853659 3.718133 10 C 2.893373 3.038870 2.767899 3.369061 2.475509 11 O 2.429488 3.282332 3.020583 2.979959 4.331375 12 O 2.281924 2.325185 3.571030 4.128521 4.591749 13 O 3.265175 3.175034 3.586137 4.270826 3.457565 14 O 3.383612 3.909842 2.916880 3.052282 2.908249 15 C 4.255395 4.833593 4.039650 4.015795 4.306217 16 H 5.049354 5.716103 4.600921 4.367654 4.802360 17 H 4.795230 5.174134 4.761517 4.916872 4.868390 18 H 3.927848 4.617734 3.913574 3.809817 4.540830 19 C 3.641075 3.742078 4.854580 5.259645 5.926167 20 H 3.990377 4.064884 5.136156 5.558547 6.077228 21 H 4.276094 4.151188 5.568975 6.070352 6.562595 22 H 4.012916 4.360740 5.082312 5.270368 6.323979 6 7 8 9 10 6 H 0.000000 7 C 2.151876 0.000000 8 H 2.569772 1.089894 0.000000 9 C 4.579211 4.043229 5.078444 0.000000 10 C 3.493036 1.496449 2.183467 3.525240 0.000000 11 O 5.233319 4.604606 5.664862 1.209305 3.871245 12 O 5.398960 4.786806 5.709352 1.378109 4.245380 13 O 4.464905 2.468449 2.949318 3.587195 1.205846 14 O 3.884279 2.292105 3.002343 3.774473 1.378264 15 C 5.308249 3.673705 4.312368 4.157825 2.431511 16 H 5.702181 4.250230 4.802732 5.003775 3.239751 17 H 5.885628 3.989305 4.449438 4.675625 2.599042 18 H 5.575247 4.139119 4.948364 3.487454 2.887555 19 C 6.789757 5.997341 6.904359 2.413637 5.202528 20 H 7.032416 5.913777 6.756799 2.811340 4.900702 21 H 7.349785 6.654789 7.500636 3.248488 5.969777 22 H 7.169800 6.526215 7.506872 2.613498 5.730144 11 12 13 14 15 11 O 0.000000 12 O 2.273730 0.000000 13 O 3.984828 3.959264 0.000000 14 O 3.709408 4.792231 2.268515 0.000000 15 C 3.747468 5.096267 2.732918 1.451396 0.000000 16 H 4.468772 6.054247 3.724305 2.001682 1.095231 17 H 4.383888 5.382352 2.484027 2.106262 1.094372 18 H 2.862946 4.433046 3.040453 2.069737 1.096989 19 C 2.711041 1.449025 4.713861 5.616887 5.565661 20 H 2.935610 2.072651 4.233087 5.307521 5.056716 21 H 3.730077 2.000866 5.406339 6.535743 6.563363 22 H 2.509678 2.101455 5.387703 5.910341 5.755687 16 17 18 19 20 16 H 0.000000 17 H 1.815564 0.000000 18 H 1.816121 1.807490 0.000000 19 C 6.520046 5.739141 4.745621 0.000000 20 H 6.044848 5.060740 4.276798 1.094994 0.000000 21 H 7.548946 6.668254 5.793869 1.095210 1.813523 22 H 6.600412 6.067402 4.807315 1.094977 1.804134 21 22 21 H 0.000000 22 H 1.815986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3317598 0.6624317 0.5662911 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7001255393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000269 -0.000162 0.000048 Rot= 1.000000 0.000005 -0.000017 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) = -0.207945006202 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.38D-08 Max=2.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.90D-09 Max=2.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781719 -0.001324240 0.001055515 2 1 -0.000128126 -0.000136188 0.000083581 3 6 -0.000185524 -0.001651607 0.001955651 4 1 0.000031301 -0.000221332 0.000174297 5 6 0.000042208 -0.000051108 0.001045562 6 1 -0.000176659 0.000056818 0.000086389 7 6 0.003499195 0.000359942 -0.000738375 8 1 0.000412629 0.000062567 -0.000228653 9 6 -0.001565634 0.000047179 -0.000638848 10 6 0.003172329 0.000456762 0.000082411 11 8 -0.003001911 0.001585976 -0.002156603 12 8 -0.002995831 0.000178854 -0.001717762 13 8 0.002726210 0.002813378 0.000778278 14 8 0.002984471 -0.001128486 0.000405584 15 6 -0.001778010 -0.000034425 0.000491661 16 1 -0.000258246 -0.000171029 0.000000103 17 1 -0.000241337 -0.000019732 0.000033479 18 1 -0.000167349 0.000229982 0.000110032 19 6 -0.001312779 -0.000803027 -0.000691587 20 1 -0.000029033 -0.000017507 -0.000040853 21 1 -0.000117742 -0.000110609 -0.000045405 22 1 -0.000128443 -0.000122169 -0.000044457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499195 RMS 0.001222336 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 = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002029794 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.26396 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619622 1.297733 -0.065154 2 1 0 -0.745922 1.569274 0.995790 3 6 0 0.477321 1.650850 -0.748498 4 1 0 0.619723 1.526944 -1.822825 5 6 0 1.643323 2.016270 0.084210 6 1 0 2.030631 3.031963 0.053983 7 6 0 2.125245 1.043996 0.872085 8 1 0 2.946190 1.174235 1.576825 9 6 0 -1.612957 0.318284 -0.525190 10 6 0 1.604142 -0.355798 0.783449 11 8 0 -1.571501 -0.454083 -1.454812 12 8 0 -2.595656 0.273771 0.440035 13 8 0 0.981339 -1.028734 1.566603 14 8 0 1.995560 -0.823661 -0.452370 15 6 0 1.684854 -2.197921 -0.801181 16 1 0 2.437633 -2.429941 -1.562112 17 1 0 1.769972 -2.850904 0.072898 18 1 0 0.668142 -2.218027 -1.212642 19 6 0 -3.574560 -0.790108 0.341586 20 1 0 -3.114081 -1.715672 0.702557 21 1 0 -4.373772 -0.447232 1.007322 22 1 0 -3.920222 -0.901824 -0.691362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102401 0.000000 3 C 1.339752 2.132022 0.000000 4 H 2.162851 3.132311 1.090784 0.000000 5 C 2.378975 2.596011 1.478680 2.219004 0.000000 6 H 3.169478 3.276539 2.228053 2.788934 1.087453 7 C 2.911544 2.921441 2.389605 3.124480 1.341011 8 H 3.927640 3.758371 3.424851 4.134546 2.152762 9 C 1.468900 2.151767 2.488948 2.851242 3.722618 10 C 2.898174 3.045290 2.764638 3.362508 2.473292 11 O 2.430244 3.283444 3.021142 2.976805 4.336627 12 O 2.282197 2.325662 3.571014 4.126699 4.596940 13 O 3.261618 3.171578 3.576856 4.260338 3.450762 14 O 3.389605 3.916507 2.918209 3.049003 2.911562 15 C 4.251110 4.830066 4.034098 4.006604 4.306396 16 H 5.048093 5.715908 4.599744 4.362305 4.807296 17 H 4.789614 5.169084 4.755148 4.907382 4.868835 18 H 3.916073 4.606560 3.901289 3.794664 4.534542 19 C 3.640903 3.741104 4.854307 5.257891 5.930286 20 H 3.986516 4.060176 5.131978 5.552784 6.078045 21 H 4.276535 4.150629 5.569377 6.069770 6.567070 22 H 4.015488 4.362222 5.085056 5.271643 6.330072 6 7 8 9 10 6 H 0.000000 7 C 2.151802 0.000000 8 H 2.570690 1.089758 0.000000 9 C 4.579872 4.056253 5.092832 0.000000 10 C 3.491552 1.496271 2.184385 3.537887 0.000000 11 O 5.234916 4.617859 5.679065 1.209326 3.886410 12 O 5.399925 4.802793 5.728454 1.378164 4.260586 13 O 4.458508 2.467202 2.951917 3.594500 1.205843 14 O 3.888889 2.293282 3.002152 3.785596 1.378169 15 C 5.310607 3.674750 4.314779 4.157285 2.431251 16 H 5.710500 4.253368 4.806417 5.003522 3.240128 17 H 5.888669 3.991888 4.455001 4.673936 2.599603 18 H 5.569840 4.136427 4.947532 3.479781 2.885892 19 C 6.790369 6.011085 6.921317 2.414067 5.215632 20 H 7.030558 5.924107 6.770730 2.810287 4.910950 21 H 7.350512 6.669278 7.518998 3.249109 5.982803 22 H 7.172368 6.540508 7.523450 2.615291 5.743849 11 12 13 14 15 11 O 0.000000 12 O 2.273568 0.000000 13 O 3.997020 3.969958 0.000000 14 O 3.723628 4.804165 2.268689 0.000000 15 C 3.751273 5.096336 2.732825 1.451481 0.000000 16 H 4.470871 6.054143 3.724651 2.001772 1.095228 17 H 4.386809 5.381180 2.484633 2.106303 1.094371 18 H 2.861144 4.426373 3.039196 2.069857 1.096999 19 C 2.711494 1.449063 4.723751 5.626519 5.563208 20 H 2.936903 2.072575 4.241571 5.313941 5.052085 21 H 3.730264 2.000839 5.415547 6.545287 6.560681 22 H 2.509943 2.101561 5.398130 5.921123 5.754024 16 17 18 19 20 16 H 0.000000 17 H 1.815555 0.000000 18 H 1.816077 1.807533 0.000000 19 C 6.516101 5.734378 4.738680 0.000000 20 H 6.038248 5.053632 4.269140 1.094992 0.000000 21 H 7.545088 6.663060 5.786609 1.095221 1.813461 22 H 6.596640 6.063111 4.801791 1.094963 1.804223 21 22 21 H 0.000000 22 H 1.816009 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3336512 0.6601405 0.5647819 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5479528185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000283 -0.000153 0.000036 Rot= 1.000000 0.000005 -0.000015 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) = -0.208426630274 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=4.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.37D-08 Max=2.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=2.73D-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 -0.000732192 -0.001295588 0.001062306 2 1 -0.000112431 -0.000141225 0.000087453 3 6 -0.000242746 -0.001538235 0.001824250 4 1 0.000013913 -0.000197217 0.000160045 5 6 0.000017108 -0.000074682 0.000900773 6 1 -0.000165208 0.000049168 0.000070789 7 6 0.003252105 0.000367044 -0.000747019 8 1 0.000382752 0.000067269 -0.000220324 9 6 -0.001496227 0.000060182 -0.000564412 10 6 0.003043463 0.000419606 0.000090457 11 8 -0.002848259 0.001620661 -0.002055779 12 8 -0.002860418 0.000131854 -0.001587906 13 8 0.002756779 0.002592484 0.000791841 14 8 0.002935598 -0.001126001 0.000439192 15 6 -0.001717148 -0.000017164 0.000511474 16 1 -0.000252027 -0.000164870 0.000004252 17 1 -0.000235680 -0.000017216 0.000035311 18 1 -0.000158360 0.000227230 0.000109561 19 6 -0.001302795 -0.000735076 -0.000755470 20 1 -0.000038421 -0.000017554 -0.000047654 21 1 -0.000119801 -0.000102327 -0.000055634 22 1 -0.000120005 -0.000108343 -0.000053504 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252105 RMS 0.001171364 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002112710 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.44114 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621741 1.293898 -0.061955 2 1 0 -0.749669 1.564159 0.999015 3 6 0 0.476502 1.646393 -0.743213 4 1 0 0.619947 1.520287 -1.817402 5 6 0 1.643294 2.016075 0.086655 6 1 0 2.025011 3.033938 0.056219 7 6 0 2.134684 1.045017 0.869874 8 1 0 2.959706 1.176703 1.569368 9 6 0 -1.617359 0.318495 -0.526762 10 6 0 1.613108 -0.354565 0.783717 11 8 0 -1.577754 -0.450418 -1.459353 12 8 0 -2.601950 0.274016 0.436602 13 8 0 0.987564 -1.023143 1.568422 14 8 0 2.002120 -0.826153 -0.451344 15 6 0 1.679801 -2.197970 -0.799601 16 1 0 2.429065 -2.435897 -1.562169 17 1 0 1.761668 -2.851645 0.074274 18 1 0 0.662094 -2.210048 -1.208936 19 6 0 -3.578462 -0.792213 0.339224 20 1 0 -3.115599 -1.716364 0.700758 21 1 0 -4.378116 -0.450738 1.005167 22 1 0 -3.924387 -0.905459 -0.693457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102300 0.000000 3 C 1.339591 2.132045 0.000000 4 H 2.162091 3.132089 1.091037 0.000000 5 C 2.382018 2.600558 1.478766 2.217765 0.000000 6 H 3.169701 3.278409 2.227611 2.788512 1.087511 7 C 2.920295 2.933544 2.390244 3.121180 1.340839 8 H 3.937221 3.772915 3.425629 4.130706 2.153119 9 C 1.469255 2.152339 2.488859 2.848788 3.726918 10 C 2.902953 3.051323 2.761742 3.356674 2.471182 11 O 2.430909 3.284482 3.021497 2.973510 4.341530 12 O 2.282530 2.326311 3.571029 4.124844 4.602100 13 O 3.258323 3.168018 3.568089 4.250645 3.444192 14 O 3.395716 3.922943 2.919963 3.046687 2.914868 15 C 4.246688 4.826071 4.028677 3.998080 4.306385 16 H 5.046724 5.715284 4.598726 4.357688 4.812079 17 H 4.783798 5.163457 4.748924 4.898546 4.869174 18 H 3.904028 4.594863 3.888892 3.779869 4.527850 19 C 3.640742 3.740306 4.853989 5.255981 5.934393 20 H 3.982805 4.055664 5.127999 5.547192 6.079086 21 H 4.277015 4.150358 5.569749 6.068976 6.571621 22 H 4.017889 4.363750 5.087460 5.272425 6.335851 6 7 8 9 10 6 H 0.000000 7 C 2.151714 0.000000 8 H 2.571497 1.089631 0.000000 9 C 4.580432 4.068937 5.106839 0.000000 10 C 3.490111 1.496093 2.185259 3.550533 0.000000 11 O 5.236183 4.630747 5.692909 1.209348 3.901558 12 O 5.400984 4.818492 5.747175 1.378212 4.275782 13 O 4.452299 2.465996 2.954432 3.602141 1.205845 14 O 3.893385 2.294442 3.001945 3.796912 1.378079 15 C 5.312670 3.675735 4.317243 4.156718 2.430944 16 H 5.718526 4.256554 4.810299 5.003228 3.240511 17 H 5.891499 3.994507 4.460738 4.672137 2.600151 18 H 5.563951 4.133451 4.946521 3.472002 2.884079 19 C 6.791056 6.024703 6.938121 2.414442 5.228911 20 H 7.028988 5.934584 6.784810 2.809303 4.921590 21 H 7.351429 6.683722 7.537275 3.249662 5.996086 22 H 7.174692 6.554441 7.539662 2.616912 5.757549 11 12 13 14 15 11 O 0.000000 12 O 2.273417 0.000000 13 O 4.009526 3.980986 0.000000 14 O 3.738016 4.816252 2.268829 0.000000 15 C 3.755114 5.096303 2.732571 1.451570 0.000000 16 H 4.472952 6.053910 3.724835 2.001872 1.095224 17 H 4.389721 5.379796 2.484982 2.106350 1.094372 18 H 2.859358 4.419542 3.037827 2.069972 1.097009 19 C 2.711925 1.449105 4.734221 5.636404 5.560792 20 H 2.938310 2.072493 4.250805 5.320796 5.047661 21 H 3.730400 2.000825 5.425442 6.555133 6.558076 22 H 2.510049 2.101674 5.408993 5.931981 5.752284 16 17 18 19 20 16 H 0.000000 17 H 1.815547 0.000000 18 H 1.816030 1.807578 0.000000 19 C 6.512094 5.729612 4.731741 0.000000 20 H 6.031738 5.046690 4.261645 1.094990 0.000000 21 H 7.541205 6.657917 5.779371 1.095231 1.813400 22 H 6.592666 6.058735 4.796194 1.094951 1.804311 21 22 21 H 0.000000 22 H 1.816030 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3355403 0.6578474 0.5632645 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3951821255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000296 -0.000145 0.000024 Rot= 1.000000 0.000005 -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) = -0.208887622365 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=6.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687297 -0.001264928 0.001063563 2 1 -0.000098218 -0.000145310 0.000090478 3 6 -0.000293407 -0.001429972 0.001701300 4 1 -0.000001550 -0.000174779 0.000146779 5 6 -0.000005606 -0.000094363 0.000769657 6 1 -0.000154525 0.000042409 0.000056801 7 6 0.003024989 0.000370857 -0.000755571 8 1 0.000355609 0.000070913 -0.000213012 9 6 -0.001430228 0.000071356 -0.000495916 10 6 0.002919404 0.000384919 0.000097706 11 8 -0.002704190 0.001646522 -0.001957462 12 8 -0.002727265 0.000084337 -0.001462381 13 8 0.002778923 0.002386999 0.000806129 14 8 0.002874846 -0.001120653 0.000465597 15 6 -0.001651138 -0.000002537 0.000528980 16 1 -0.000244887 -0.000158556 0.000008351 17 1 -0.000229244 -0.000014669 0.000037113 18 1 -0.000149000 0.000223267 0.000108594 19 6 -0.001295348 -0.000669094 -0.000815324 20 1 -0.000047829 -0.000017744 -0.000054021 21 1 -0.000121837 -0.000094081 -0.000065306 22 1 -0.000112203 -0.000094894 -0.000062055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024989 RMS 0.001123362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002200294 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.61831 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623816 1.289994 -0.058620 2 1 0 -0.753074 1.558686 1.002481 3 6 0 0.475498 1.642071 -0.738068 4 1 0 0.619634 1.514146 -1.812199 5 6 0 1.643198 2.015814 0.088818 6 1 0 2.019521 3.035742 0.058061 7 6 0 2.143854 1.046092 0.867538 8 1 0 2.972842 1.179398 1.561834 9 6 0 -1.621752 0.318749 -0.528196 10 6 0 1.622082 -0.353386 0.784021 11 8 0 -1.583953 -0.446542 -1.463867 12 8 0 -2.608210 0.274160 0.433308 13 8 0 0.994105 -1.017771 1.570354 14 8 0 2.008813 -0.828736 -0.450218 15 6 0 1.674741 -2.197982 -0.797900 16 1 0 2.420414 -2.441886 -1.562087 17 1 0 1.753255 -2.852332 0.075782 18 1 0 0.656113 -2.201890 -1.205119 19 6 0 -3.582515 -0.794207 0.336578 20 1 0 -3.117538 -1.717083 0.698646 21 1 0 -4.382722 -0.454091 1.002567 22 1 0 -3.928451 -0.908759 -0.695945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102197 0.000000 3 C 1.339440 2.132100 0.000000 4 H 2.161354 3.131889 1.091282 0.000000 5 C 2.384933 2.604970 1.478834 2.216578 0.000000 6 H 3.169934 3.280382 2.227139 2.787976 1.087574 7 C 2.928694 2.945022 2.390936 3.118222 1.340679 8 H 3.946397 3.786712 3.426418 4.127195 2.153444 9 C 1.469590 2.152909 2.488712 2.846304 3.731037 10 C 2.907714 3.056978 2.759214 3.351558 2.469183 11 O 2.431489 3.285448 3.021659 2.970089 4.346094 12 O 2.282921 2.327121 3.571072 4.122965 4.607223 13 O 3.255303 3.164372 3.559849 4.241756 3.437864 14 O 3.401926 3.929140 2.922122 3.045309 2.918167 15 C 4.242154 4.821640 4.023403 3.990232 4.306198 16 H 5.045263 5.714247 4.597871 4.353799 4.816705 17 H 4.777802 5.157280 4.742855 4.890369 4.869408 18 H 3.891777 4.582711 3.876441 3.765475 4.520800 19 C 3.640601 3.739688 4.853636 5.253931 5.938492 20 H 3.979273 4.051379 5.124253 5.541808 6.080380 21 H 4.277536 4.150375 5.570099 6.067983 6.576251 22 H 4.020113 4.365312 5.089526 5.272719 6.341313 6 7 8 9 10 6 H 0.000000 7 C 2.151609 0.000000 8 H 2.572192 1.089513 0.000000 9 C 4.580897 4.081285 5.120472 0.000000 10 C 3.488720 1.495914 2.186085 3.563164 0.000000 11 O 5.237135 4.643269 5.706393 1.209371 3.916674 12 O 5.402133 4.833895 5.765515 1.378251 4.290942 13 O 4.446288 2.464833 2.956859 3.610112 1.205853 14 O 3.897775 2.295582 3.001717 3.808386 1.377993 15 C 5.314453 3.676651 4.319733 4.156145 2.430592 16 H 5.726256 4.259760 4.814328 5.002914 3.240894 17 H 5.894119 3.997144 4.466608 4.670248 2.600681 18 H 5.557634 4.130214 4.945338 3.464175 2.882142 19 C 6.791825 6.038205 6.954788 2.414767 5.242362 20 H 7.027736 5.945242 6.799075 2.808403 4.932642 21 H 7.352532 6.698131 7.555486 3.250149 6.009623 22 H 7.176767 6.568013 7.555515 2.618353 5.771235 11 12 13 14 15 11 O 0.000000 12 O 2.273277 0.000000 13 O 4.022335 3.992322 0.000000 14 O 3.752535 4.828446 2.268937 0.000000 15 C 3.759008 5.096178 2.732176 1.451661 0.000000 16 H 4.475042 6.053558 3.724869 2.001980 1.095217 17 H 4.392641 5.378211 2.485089 2.106402 1.094376 18 H 2.857637 4.412603 3.036383 2.070079 1.097018 19 C 2.712329 1.449150 4.745275 5.646520 5.558450 20 H 2.939834 2.072406 4.260812 5.328088 5.043496 21 H 3.730477 2.000824 5.436027 6.565261 6.555585 22 H 2.509984 2.101796 5.420291 5.942885 5.750500 16 17 18 19 20 16 H 0.000000 17 H 1.815539 0.000000 18 H 1.815980 1.807624 0.000000 19 C 6.508067 5.724887 4.724867 0.000000 20 H 6.025377 5.039977 4.254385 1.094987 0.000000 21 H 7.537336 6.652871 5.772220 1.095240 1.813341 22 H 6.588533 6.054322 4.790581 1.094942 1.804398 21 22 21 H 0.000000 22 H 1.816048 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3374239 0.6555530 0.5617396 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2417106297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000308 -0.000136 0.000011 Rot= 1.000000 0.000005 -0.000011 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) = -0.209329295506 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=4.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.69D-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 -0.000646250 -0.001233224 0.001060261 2 1 -0.000085374 -0.000148545 0.000092731 3 6 -0.000337737 -0.001327223 0.001586712 4 1 -0.000015228 -0.000154013 0.000134513 5 6 -0.000025909 -0.000110486 0.000651387 6 1 -0.000144552 0.000036450 0.000044310 7 6 0.002816139 0.000371905 -0.000763595 8 1 0.000330876 0.000073626 -0.000206499 9 6 -0.001367260 0.000080561 -0.000432953 10 6 0.002799886 0.000352737 0.000103873 11 8 -0.002569590 0.001664494 -0.001862165 12 8 -0.002596834 0.000036959 -0.001341624 13 8 0.002793438 0.002196790 0.000820811 14 8 0.002803272 -0.001112234 0.000484923 15 6 -0.001580584 0.000009217 0.000544315 16 1 -0.000236886 -0.000152183 0.000012385 17 1 -0.000222094 -0.000012131 0.000038901 18 1 -0.000139382 0.000218144 0.000107159 19 6 -0.001289956 -0.000605061 -0.000871021 20 1 -0.000057161 -0.000018026 -0.000059959 21 1 -0.000123800 -0.000085897 -0.000074396 22 1 -0.000105012 -0.000081859 -0.000070069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816139 RMS 0.001078118 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002288935 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.79548 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625849 1.286028 -0.055160 2 1 0 -0.756149 1.552871 1.006171 3 6 0 0.474314 1.637891 -0.733065 4 1 0 0.618805 1.508521 -1.807215 5 6 0 1.643036 2.015494 0.090709 6 1 0 2.014162 3.037385 0.059525 7 6 0 2.152761 1.047216 0.865076 8 1 0 2.985616 1.182298 1.554212 9 6 0 -1.626132 0.319041 -0.529492 10 6 0 1.631055 -0.352260 0.784358 11 8 0 -1.590098 -0.442466 -1.468346 12 8 0 -2.614422 0.274193 0.430164 13 8 0 1.000955 -1.012615 1.572402 14 8 0 2.015605 -0.831402 -0.449006 15 6 0 1.669703 -2.197961 -0.796078 16 1 0 2.411728 -2.447892 -1.561854 17 1 0 1.744771 -2.852959 0.077428 18 1 0 0.650234 -2.193601 -1.201207 19 6 0 -3.586726 -0.796080 0.333645 20 1 0 -3.119925 -1.717833 0.696216 21 1 0 -4.387597 -0.457270 0.999513 22 1 0 -3.932416 -0.911701 -0.698835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102092 0.000000 3 C 1.339299 2.132184 0.000000 4 H 2.160639 3.131709 1.091518 0.000000 5 C 2.387727 2.609249 1.478884 2.215442 0.000000 6 H 3.170184 3.282460 2.226637 2.787322 1.087643 7 C 2.936757 2.955901 2.391680 3.115599 1.340532 8 H 3.955189 3.799800 3.427220 4.124003 2.153736 9 C 1.469904 2.153478 2.488510 2.843797 3.734978 10 C 2.912455 3.062265 2.757049 3.347149 2.467297 11 O 2.431987 3.286347 3.021642 2.966553 4.350331 12 O 2.283368 2.328085 3.571143 4.121066 4.612300 13 O 3.252570 3.160657 3.552142 4.233672 3.431783 14 O 3.408212 3.935088 2.924667 3.044836 2.921459 15 C 4.237535 4.816804 4.018293 3.983063 4.305846 16 H 5.043725 5.712819 4.597182 4.350630 4.821169 17 H 4.771649 5.150583 4.736950 4.882847 4.869535 18 H 3.879386 4.570173 3.863992 3.751526 4.513445 19 C 3.640485 3.739255 4.853260 5.251758 5.942590 20 H 3.975947 4.047346 5.120769 5.536662 6.081954 21 H 4.278103 4.150677 5.570431 6.066804 6.580959 22 H 4.022153 4.366902 5.091254 5.272532 6.346458 6 7 8 9 10 6 H 0.000000 7 C 2.151486 0.000000 8 H 2.572773 1.089405 0.000000 9 C 4.581274 4.093298 5.133737 0.000000 10 C 3.487384 1.495736 2.186865 3.575768 0.000000 11 O 5.237790 4.655427 5.719516 1.209396 3.931747 12 O 5.403368 4.848994 5.783473 1.378284 4.306039 13 O 4.440483 2.463711 2.959198 3.618405 1.205865 14 O 3.902066 2.296699 3.001465 3.819980 1.377912 15 C 5.315972 3.677493 4.322227 4.155586 2.430203 16 H 5.733689 4.262961 4.818454 5.002600 3.241271 17 H 5.896528 3.999776 4.472570 4.668289 2.601188 18 H 5.550942 4.126743 4.943990 3.456359 2.880107 19 C 6.792683 6.051600 6.971330 2.415043 5.255983 20 H 7.026828 5.956108 6.813555 2.807603 4.944124 21 H 7.353822 6.712512 7.573647 3.250569 6.023411 22 H 7.178592 6.581227 7.571012 2.619609 5.784898 11 12 13 14 15 11 O 0.000000 12 O 2.273143 0.000000 13 O 4.035439 4.003940 0.000000 14 O 3.767150 4.840705 2.269018 0.000000 15 C 3.762978 5.095973 2.731660 1.451754 0.000000 16 H 4.477174 6.053104 3.724764 2.002095 1.095208 17 H 4.395593 5.376436 2.484970 2.106460 1.094382 18 H 2.856033 4.405606 3.034904 2.070176 1.097025 19 C 2.712699 1.449199 4.756913 5.656845 5.556220 20 H 2.941472 2.072314 4.271613 5.335818 5.039642 21 H 3.730489 2.000836 5.447302 6.575650 6.553246 22 H 2.509738 2.101926 5.432021 5.953807 5.748709 16 17 18 19 20 16 H 0.000000 17 H 1.815533 0.000000 18 H 1.815927 1.807670 0.000000 19 C 6.504064 5.720250 4.718121 0.000000 20 H 6.019224 5.033555 4.247431 1.094984 0.000000 21 H 7.533525 6.647970 5.765219 1.095247 1.813285 22 H 6.584288 6.049919 4.785011 1.094936 1.804483 21 22 21 H 0.000000 22 H 1.816063 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3392990 0.6532579 0.5602077 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0874565836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000319 -0.000126 -0.000002 Rot= 1.000000 0.000005 -0.000008 0.000015 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) = -0.209752856033 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.52D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608341 -0.001201222 0.001053208 2 1 -0.000073766 -0.000151061 0.000094300 3 6 -0.000376059 -0.001230275 0.001480313 4 1 -0.000027254 -0.000134871 0.000123239 5 6 -0.000043852 -0.000123435 0.000545116 6 1 -0.000135254 0.000031214 0.000033203 7 6 0.002623973 0.000370612 -0.000770728 8 1 0.000308292 0.000075514 -0.000200636 9 6 -0.001307132 0.000087758 -0.000375190 10 6 0.002684705 0.000323115 0.000108820 11 8 -0.002444208 0.001675466 -0.001770278 12 8 -0.002469504 -0.000009751 -0.001225982 13 8 0.002801081 0.002021458 0.000835508 14 8 0.002721980 -0.001100578 0.000497461 15 6 -0.001506095 0.000017965 0.000557653 16 1 -0.000228093 -0.000145838 0.000016345 17 1 -0.000214298 -0.000009628 0.000040690 18 1 -0.000129624 0.000211922 0.000105288 19 6 -0.001286167 -0.000542955 -0.000922456 20 1 -0.000066340 -0.000018356 -0.000065481 21 1 -0.000125644 -0.000077801 -0.000082882 22 1 -0.000098400 -0.000069257 -0.000077510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801081 RMS 0.001035433 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.002374962 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 7.97266 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627842 1.282006 -0.051586 2 1 0 -0.758904 1.546726 1.010073 3 6 0 0.472960 1.633855 -0.728202 4 1 0 0.617484 1.503406 -1.802448 5 6 0 1.642811 2.015121 0.092338 6 1 0 2.008935 3.038876 0.060630 7 6 0 2.161413 1.048382 0.862487 8 1 0 2.998046 1.185382 1.546494 9 6 0 -1.630495 0.319368 -0.530652 10 6 0 1.640017 -0.351186 0.784725 11 8 0 -1.596191 -0.438202 -1.472784 12 8 0 -2.620574 0.274110 0.427177 13 8 0 1.008103 -1.007673 1.574572 14 8 0 2.022463 -0.834145 -0.447718 15 6 0 1.664713 -2.197916 -0.794139 16 1 0 2.403055 -2.453900 -1.561459 17 1 0 1.736259 -2.853519 0.079220 18 1 0 0.644495 -2.185236 -1.197218 19 6 0 -3.591102 -0.797824 0.330420 20 1 0 -3.122783 -1.718616 0.693465 21 1 0 -4.392745 -0.460255 0.996000 22 1 0 -3.936288 -0.914264 -0.702131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101986 0.000000 3 C 1.339168 2.132294 0.000000 4 H 2.159947 3.131548 1.091746 0.000000 5 C 2.390405 2.613402 1.478919 2.214353 0.000000 6 H 3.170454 3.284645 2.226109 2.786550 1.087716 7 C 2.944495 2.966207 2.392476 3.113300 1.340396 8 H 3.963616 3.812216 3.428035 4.121119 2.153995 9 C 1.470200 2.154045 2.488257 2.841270 3.738746 10 C 2.917175 3.067193 2.755242 3.343434 2.465526 11 O 2.432410 3.287182 3.021458 2.962917 4.354255 12 O 2.283867 2.329191 3.571240 4.119152 4.617325 13 O 3.250128 3.156885 3.544970 4.226389 3.425953 14 O 3.414547 3.940775 2.927568 3.045227 2.924742 15 C 4.232853 4.811594 4.013364 3.976576 4.305346 16 H 5.042126 5.711021 4.596664 4.348173 4.825470 17 H 4.765359 5.143392 4.731213 4.875974 4.869555 18 H 3.866921 4.557324 3.851604 3.738063 4.505840 19 C 3.640402 3.739008 4.852869 5.249474 5.946695 20 H 3.972853 4.043590 5.117574 5.531781 6.083834 21 H 4.278716 4.151261 5.570750 6.065449 6.585745 22 H 4.024007 4.368511 5.092648 5.271875 6.351286 6 7 8 9 10 6 H 0.000000 7 C 2.151346 0.000000 8 H 2.573241 1.089307 0.000000 9 C 4.581570 4.104980 5.146640 0.000000 10 C 3.486106 1.495557 2.187596 3.588329 0.000000 11 O 5.238164 4.667227 5.732284 1.209423 3.946766 12 O 5.404687 4.863783 5.801049 1.378311 4.321049 13 O 4.434889 2.462631 2.961444 3.627010 1.205880 14 O 3.906264 2.297793 3.001189 3.831653 1.377836 15 C 5.317246 3.678256 4.324702 4.155061 2.429780 16 H 5.740827 4.266132 4.822630 5.002309 3.241638 17 H 5.898730 4.002386 4.478585 4.666282 2.601667 18 H 5.543936 4.123070 4.942492 3.448613 2.878003 19 C 6.793634 6.064899 6.987761 2.415273 5.269770 20 H 7.026290 5.967209 6.828281 2.806914 4.956053 21 H 7.355294 6.726872 7.591769 3.250924 6.037446 22 H 7.180168 6.594086 7.586160 2.620675 5.798532 11 12 13 14 15 11 O 0.000000 12 O 2.273016 0.000000 13 O 4.048830 4.015816 0.000000 14 O 3.781823 4.852984 2.269074 0.000000 15 C 3.767047 5.095704 2.731045 1.451848 0.000000 16 H 4.479382 6.052566 3.724534 2.002217 1.095197 17 H 4.398601 5.374489 2.484641 2.106524 1.094390 18 H 2.854599 4.398603 3.033428 2.070264 1.097032 19 C 2.713032 1.449251 4.769133 5.667356 5.554140 20 H 2.943226 2.072216 4.283225 5.343982 5.036150 21 H 3.730429 2.000861 5.459265 6.586274 6.551096 22 H 2.509302 2.102065 5.444181 5.964718 5.746950 16 17 18 19 20 16 H 0.000000 17 H 1.815527 0.000000 18 H 1.815870 1.807718 0.000000 19 C 6.500131 5.715746 4.711567 0.000000 20 H 6.013336 5.027484 4.240849 1.094980 0.000000 21 H 7.529815 6.643259 5.758433 1.095254 1.813230 22 H 6.579984 6.045578 4.779545 1.094932 1.804566 21 22 21 H 0.000000 22 H 1.816075 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3411632 0.6509627 0.5586693 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9323598921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000329 -0.000117 -0.000015 Rot= 1.000000 0.000005 -0.000006 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) = -0.210159413216 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=2.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573015 -0.001169595 0.001043099 2 1 -0.000063277 -0.000152958 0.000095257 3 6 -0.000408722 -0.001139284 0.001381803 4 1 -0.000037766 -0.000117300 0.000112933 5 6 -0.000059535 -0.000133560 0.000449995 6 1 -0.000126590 0.000026625 0.000023371 7 6 0.002447081 0.000367387 -0.000776702 8 1 0.000287620 0.000076685 -0.000195278 9 6 -0.001249618 0.000092955 -0.000322288 10 6 0.002573669 0.000296015 0.000112493 11 8 -0.002327734 0.001680311 -0.001682119 12 8 -0.002345632 -0.000055339 -0.001115701 13 8 0.002802549 0.001860382 0.000849870 14 8 0.002632163 -0.001085527 0.000503595 15 6 -0.001428315 0.000023663 0.000569198 16 1 -0.000218587 -0.000139599 0.000020223 17 1 -0.000205928 -0.000007186 0.000042493 18 1 -0.000119834 0.000204685 0.000103026 19 6 -0.001283574 -0.000482742 -0.000969573 20 1 -0.000075290 -0.000018693 -0.000070599 21 1 -0.000127330 -0.000069815 -0.000090745 22 1 -0.000092335 -0.000057111 -0.000084349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802549 RMS 0.000995124 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 = 0.000000002 at pt 74 Maximum DWI gradient std dev = 0.002454898 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 8.14983 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629793 1.277930 -0.047906 2 1 0 -0.761351 1.540264 1.014172 3 6 0 0.471443 1.629966 -0.723475 4 1 0 0.615694 1.498792 -1.797893 5 6 0 1.642526 2.014701 0.093717 6 1 0 2.003840 3.040227 0.061392 7 6 0 2.169818 1.049585 0.859771 8 1 0 3.010148 1.188631 1.538672 9 6 0 -1.634836 0.319725 -0.531678 10 6 0 1.648957 -0.350162 0.785120 11 8 0 -1.602235 -0.433759 -1.477177 12 8 0 -2.626653 0.273903 0.424354 13 8 0 1.015541 -1.002937 1.576867 14 8 0 2.029353 -0.836955 -0.446370 15 6 0 1.659798 -2.197854 -0.792082 16 1 0 2.394441 -2.459898 -1.560888 17 1 0 1.727760 -2.854005 0.081164 18 1 0 0.638927 -2.176849 -1.193167 19 6 0 -3.595648 -0.799429 0.326905 20 1 0 -3.126136 -1.719434 0.690388 21 1 0 -4.398171 -0.463028 0.992026 22 1 0 -3.940072 -0.916430 -0.705836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101879 0.000000 3 C 1.339046 2.132427 0.000000 4 H 2.159276 3.131403 1.091966 0.000000 5 C 2.392974 2.617432 1.478938 2.213308 0.000000 6 H 3.170751 3.286938 2.225554 2.785661 1.087794 7 C 2.951921 2.975963 2.393321 3.111312 1.340270 8 H 3.971697 3.823997 3.428864 4.118528 2.154223 9 C 1.470477 2.154610 2.487957 2.838730 3.742347 10 C 2.921869 3.071768 2.753780 3.340392 2.463870 11 O 2.432763 3.287959 3.021121 2.959193 4.357882 12 O 2.284415 2.330431 3.571361 4.117226 4.622293 13 O 3.247978 3.153069 3.538332 4.219897 3.420377 14 O 3.420902 3.946186 2.930796 3.046434 2.928015 15 C 4.228132 4.806043 4.008628 3.970769 4.304713 16 H 5.040483 5.708876 4.596321 4.346417 4.829610 17 H 4.758950 5.135736 4.725650 4.869743 4.869468 18 H 3.854448 4.544234 3.839336 3.725127 4.498041 19 C 3.640357 3.738949 4.852473 5.247094 5.950813 20 H 3.970012 4.040133 5.114691 5.527189 6.086042 21 H 4.279377 4.152124 5.571060 6.063929 6.590609 22 H 4.025672 4.370131 5.093713 5.270758 6.355801 6 7 8 9 10 6 H 0.000000 7 C 2.151189 0.000000 8 H 2.573600 1.089218 0.000000 9 C 4.581793 4.116335 5.159188 0.000000 10 C 3.484890 1.495379 2.188279 3.600834 0.000000 11 O 5.238277 4.678677 5.744700 1.209451 3.961720 12 O 5.406085 4.878258 5.818244 1.378332 4.335949 13 O 4.429511 2.461590 2.963594 3.635918 1.205900 14 O 3.910372 2.298862 3.000892 3.843367 1.377765 15 C 5.318296 3.678940 4.327140 4.154592 2.429332 16 H 5.747672 4.269252 4.826814 5.002066 3.241989 17 H 5.900727 4.004954 4.484614 4.664247 2.602114 18 H 5.536676 4.119230 4.940859 3.440996 2.875859 19 C 6.794683 6.078108 7.004092 2.415462 5.283718 20 H 7.026141 5.978568 6.843274 2.806349 4.968439 21 H 7.356944 6.741214 7.609862 3.251215 6.051719 22 H 7.181494 6.606594 7.600964 2.621550 5.812130 11 12 13 14 15 11 O 0.000000 12 O 2.272893 0.000000 13 O 4.062499 4.027926 0.000000 14 O 3.796519 4.865240 2.269108 0.000000 15 C 3.771240 5.095387 2.730351 1.451941 0.000000 16 H 4.481704 6.051963 3.724193 2.002345 1.095185 17 H 4.401691 5.372384 2.484118 2.106594 1.094399 18 H 2.853389 4.391649 3.031996 2.070339 1.097036 19 C 2.713323 1.449307 4.781933 5.678028 5.552247 20 H 2.945093 2.072113 4.295660 5.352574 5.033067 21 H 3.730293 2.000899 5.471912 6.597111 6.549172 22 H 2.508669 2.102211 5.456768 5.975590 5.745262 16 17 18 19 20 16 H 0.000000 17 H 1.815522 0.000000 18 H 1.815810 1.807766 0.000000 19 C 6.496314 5.711423 4.705267 0.000000 20 H 6.007770 5.021824 4.234703 1.094975 0.000000 21 H 7.526251 6.638786 5.751923 1.095260 1.813178 22 H 6.575673 6.041349 4.774242 1.094930 1.804647 21 22 21 H 0.000000 22 H 1.816085 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3430145 0.6486680 0.5571252 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7763815647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000337 -0.000108 -0.000028 Rot= 1.000000 0.000005 -0.000003 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) = -0.210549989368 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.52D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.62D-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 -0.000539808 -0.001138848 0.001030507 2 1 -0.000053795 -0.000154340 0.000095674 3 6 -0.000436103 -0.001054304 0.001290821 4 1 -0.000046893 -0.000101232 0.000103558 5 6 -0.000073103 -0.000141207 0.000365176 6 1 -0.000118525 0.000022612 0.000014703 7 6 0.002284149 0.000362587 -0.000781307 8 1 0.000268660 0.000077236 -0.000190315 9 6 -0.001194568 0.000096219 -0.000273942 10 6 0.002466626 0.000271370 0.000114916 11 8 -0.002219797 0.001679845 -0.001597912 12 8 -0.002225515 -0.000099459 -0.001010967 13 8 0.002798495 0.001712790 0.000863565 14 8 0.002535055 -0.001066993 0.000503807 15 6 -0.001347891 0.000026342 0.000579163 16 1 -0.000208455 -0.000133534 0.000024013 17 1 -0.000197061 -0.000004828 0.000044324 18 1 -0.000110112 0.000196526 0.000100419 19 6 -0.001281795 -0.000424396 -0.001012331 20 1 -0.000083956 -0.000018997 -0.000075330 21 1 -0.000128822 -0.000061957 -0.000097975 22 1 -0.000086787 -0.000045433 -0.000090565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798495 RMS 0.000957026 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002525987 at pt 71 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 8.32700 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631703 1.273802 -0.044131 2 1 0 -0.763500 1.533497 1.018455 3 6 0 0.469774 1.626223 -0.718881 4 1 0 0.613461 1.494668 -1.793544 5 6 0 1.642184 2.014238 0.094858 6 1 0 1.998874 3.041447 0.061830 7 6 0 2.177982 1.050819 0.856930 8 1 0 3.021936 1.192025 1.530744 9 6 0 -1.639153 0.320107 -0.532573 10 6 0 1.657866 -0.349186 0.785539 11 8 0 -1.608234 -0.429148 -1.481521 12 8 0 -2.632650 0.273569 0.421700 13 8 0 1.023259 -0.998401 1.579290 14 8 0 2.036242 -0.839821 -0.444975 15 6 0 1.654987 -2.197786 -0.789909 16 1 0 2.385938 -2.465878 -1.560130 17 1 0 1.719318 -2.854413 0.083268 18 1 0 0.633564 -2.168497 -1.189072 19 6 0 -3.600371 -0.800887 0.323100 20 1 0 -3.129999 -1.720288 0.686986 21 1 0 -4.403875 -0.465571 0.987591 22 1 0 -3.943774 -0.918181 -0.709949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101771 0.000000 3 C 1.338932 2.132581 0.000000 4 H 2.158625 3.131273 1.092178 0.000000 5 C 2.395438 2.621347 1.478944 2.212304 0.000000 6 H 3.171077 3.289340 2.224976 2.784656 1.087877 7 C 2.959047 2.985195 2.394211 3.109621 1.340153 8 H 3.979446 3.835176 3.429705 4.116217 2.154418 9 C 1.470737 2.155173 2.487614 2.836179 3.745788 10 C 2.926528 3.075997 2.752650 3.338001 2.462327 11 O 2.433053 3.288682 3.020643 2.955394 4.361230 12 O 2.285007 2.331793 3.571503 4.115292 4.627198 13 O 3.246120 3.149215 3.532221 4.214183 3.415054 14 O 3.427245 3.951307 2.934318 3.048408 2.931272 15 C 4.223395 4.800181 4.004101 3.965638 4.303966 16 H 5.038811 5.706406 4.596158 4.345352 4.833590 17 H 4.752440 5.127643 4.720265 4.864140 4.869276 18 H 3.842033 4.530974 3.827245 3.712758 4.490108 19 C 3.640355 3.739078 4.852078 5.244629 5.954948 20 H 3.967442 4.036992 5.112139 5.522904 6.088599 21 H 4.280088 4.153258 5.571365 6.062253 6.595548 22 H 4.027148 4.371755 5.094455 5.269194 6.360010 6 7 8 9 10 6 H 0.000000 7 C 2.151014 0.000000 8 H 2.573854 1.089139 0.000000 9 C 4.581948 4.127370 5.171390 0.000000 10 C 3.483738 1.495202 2.188914 3.613268 0.000000 11 O 5.238148 4.689786 5.756771 1.209480 3.976602 12 O 5.407557 4.892415 5.835057 1.378346 4.350716 13 O 4.424350 2.460587 2.965641 3.645115 1.205921 14 O 3.914395 2.299906 3.000576 3.855080 1.377700 15 C 5.319143 3.679543 4.329526 4.154199 2.428862 16 H 5.754233 4.272304 4.830968 5.001894 3.242320 17 H 5.902522 4.007463 4.490619 4.662206 2.602523 18 H 5.529226 4.115258 4.939112 3.433567 2.873705 19 C 6.795832 6.091235 7.020331 2.415611 5.297823 20 H 7.026399 5.990207 6.858557 2.805915 4.981294 21 H 7.358764 6.755543 7.627930 3.251442 6.066224 22 H 7.182573 6.618759 7.615431 2.622231 5.825685 11 12 13 14 15 11 O 0.000000 12 O 2.272772 0.000000 13 O 4.076441 4.040247 0.000000 14 O 3.811205 4.877429 2.269125 0.000000 15 C 3.775582 5.095040 2.729599 1.452034 0.000000 16 H 4.484178 6.051317 3.723754 2.002478 1.095172 17 H 4.404892 5.370143 2.483417 2.106671 1.094411 18 H 2.852458 4.384795 3.030646 2.070403 1.097039 19 C 2.713569 1.449365 4.795308 5.688836 5.550577 20 H 2.947073 2.072003 4.308930 5.361586 5.030439 21 H 3.730074 2.000949 5.485235 6.608133 6.547511 22 H 2.507833 2.102366 5.469778 5.986397 5.743685 16 17 18 19 20 16 H 0.000000 17 H 1.815516 0.000000 18 H 1.815746 1.807814 0.000000 19 C 6.492660 5.707326 4.699278 0.000000 20 H 6.002582 5.016632 4.229053 1.094970 0.000000 21 H 7.522877 6.634596 5.745747 1.095265 1.813130 22 H 6.571410 6.037284 4.769158 1.094931 1.804726 21 22 21 H 0.000000 22 H 1.816092 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3448511 0.6463746 0.5555758 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6195029543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000344 -0.000099 -0.000041 Rot= 1.000000 0.000005 -0.000001 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) = -0.210925530238 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.52D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.31D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508352 -0.001109382 0.001015906 2 1 -0.000045214 -0.000155295 0.000095616 3 6 -0.000458618 -0.000975289 0.001206957 4 1 -0.000054759 -0.000086584 0.000095066 5 6 -0.000084716 -0.000146700 0.000289824 6 1 -0.000111026 0.000019110 0.000007093 7 6 0.002133971 0.000356525 -0.000784389 8 1 0.000251234 0.000077255 -0.000185656 9 6 -0.001141865 0.000097651 -0.000229879 10 6 0.002363444 0.000249091 0.000116168 11 8 -0.002119977 0.001674834 -0.001517809 12 8 -0.002109398 -0.000141832 -0.000911882 13 8 0.002789540 0.001577799 0.000876288 14 8 0.002431920 -0.001044957 0.000498643 15 6 -0.001265468 0.000026094 0.000587761 16 1 -0.000197789 -0.000127696 0.000027709 17 1 -0.000187774 -0.000002572 0.000046188 18 1 -0.000100550 0.000187550 0.000097518 19 6 -0.001280503 -0.000367886 -0.001050723 20 1 -0.000092286 -0.000019235 -0.000079695 21 1 -0.000130088 -0.000054246 -0.000104562 22 1 -0.000081725 -0.000034234 -0.000096142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789540 RMS 0.000920995 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 = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.002585670 at pt 71 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.50418 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633569 1.269623 -0.040266 2 1 0 -0.765362 1.526434 1.022908 3 6 0 0.467961 1.622625 -0.714416 4 1 0 0.610808 1.491020 -1.789394 5 6 0 1.641789 2.013739 0.095775 6 1 0 1.994037 3.042545 0.061964 7 6 0 2.185914 1.052080 0.853968 8 1 0 3.033423 1.195543 1.522709 9 6 0 -1.643442 0.320507 -0.533340 10 6 0 1.666735 -0.348254 0.785978 11 8 0 -1.614192 -0.424378 -1.485814 12 8 0 -2.638555 0.273102 0.419219 13 8 0 1.031248 -0.994057 1.581841 14 8 0 2.043098 -0.842732 -0.443547 15 6 0 1.650306 -2.197722 -0.787621 16 1 0 2.377591 -2.471832 -1.559173 17 1 0 1.710974 -2.854737 0.085542 18 1 0 0.628433 -2.160238 -1.184946 19 6 0 -3.605273 -0.802190 0.319007 20 1 0 -3.134389 -1.721177 0.683258 21 1 0 -4.409856 -0.467865 0.982699 22 1 0 -3.947402 -0.919501 -0.714467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101663 0.000000 3 C 1.338827 2.132752 0.000000 4 H 2.157994 3.131156 1.092384 0.000000 5 C 2.397805 2.625151 1.478936 2.211339 0.000000 6 H 3.171438 3.291852 2.224376 2.783537 1.087964 7 C 2.965883 2.993924 2.395143 3.108213 1.340043 8 H 3.986880 3.845785 3.430557 4.114171 2.154584 9 C 1.470981 2.155734 2.487232 2.833622 3.749075 10 C 2.931143 3.079884 2.751836 3.336233 2.460897 11 O 2.433283 3.289356 3.020039 2.951531 4.364315 12 O 2.285640 2.333266 3.571664 4.113350 4.632038 13 O 3.244549 3.145329 3.526629 4.209229 3.409984 14 O 3.433544 3.956120 2.938096 3.051091 2.934508 15 C 4.218661 4.794038 3.999793 3.961177 4.303122 16 H 5.037126 5.703633 4.596180 4.344965 4.837417 17 H 4.745846 5.119137 4.715059 4.859152 4.868978 18 H 3.829737 4.517614 3.815390 3.700994 4.482099 19 C 3.640400 3.739393 4.851693 5.242090 5.959106 20 H 3.965157 4.034183 5.109934 5.518942 6.091519 21 H 4.280849 4.154658 5.571665 6.060429 6.600561 22 H 4.028436 4.373379 5.094883 5.267196 6.363917 6 7 8 9 10 6 H 0.000000 7 C 2.150823 0.000000 8 H 2.574008 1.089068 0.000000 9 C 4.582045 4.138090 5.183251 0.000000 10 C 3.482649 1.495026 2.189502 3.625619 0.000000 11 O 5.237795 4.700565 5.768508 1.209511 3.991405 12 O 5.409100 4.906252 5.851489 1.378356 4.365330 13 O 4.419406 2.459620 2.967584 3.654591 1.205945 14 O 3.918332 2.300924 3.000246 3.866751 1.377639 15 C 5.319807 3.680067 4.331846 4.153903 2.428377 16 H 5.760517 4.275271 4.835055 5.001819 3.242628 17 H 5.904119 4.009896 4.496565 4.660182 2.602888 18 H 5.521649 4.111192 4.937271 3.426383 2.871568 19 C 6.797083 6.104289 7.036485 2.415725 5.312079 20 H 7.027077 6.002143 6.874143 2.805621 4.994623 21 H 7.360747 6.769859 7.645976 3.251608 6.080951 22 H 7.183408 6.630586 7.629566 2.622720 5.839194 11 12 13 14 15 11 O 0.000000 12 O 2.272652 0.000000 13 O 4.090647 4.052756 0.000000 14 O 3.825848 4.889511 2.269127 0.000000 15 C 3.780102 5.094679 2.728807 1.452126 0.000000 16 H 4.486845 6.050654 3.723228 2.002617 1.095159 17 H 4.408235 5.367785 2.482553 2.106753 1.094423 18 H 2.851858 4.378092 3.029414 2.070452 1.097040 19 C 2.713766 1.449427 4.809251 5.699757 5.549166 20 H 2.949162 2.071887 4.323041 5.371008 5.028308 21 H 3.729770 2.001012 5.499224 6.619314 6.546144 22 H 2.506789 2.102528 5.483205 5.997114 5.742258 16 17 18 19 20 16 H 0.000000 17 H 1.815511 0.000000 18 H 1.815679 1.807862 0.000000 19 C 6.489216 5.703502 4.693659 0.000000 20 H 5.997825 5.011962 4.223954 1.094965 0.000000 21 H 7.519736 6.630732 5.739962 1.095269 1.813084 22 H 6.567251 6.033437 4.764351 1.094935 1.804802 21 22 21 H 0.000000 22 H 1.816097 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3466714 0.6440828 0.5540221 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4617244653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000349 -0.000090 -0.000053 Rot= 1.000000 0.000006 0.000002 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) = -0.211286915086 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.07D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=4.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478354 -0.001081488 0.000999684 2 1 -0.000037441 -0.000155904 0.000095142 3 6 -0.000476684 -0.000902104 0.001129762 4 1 -0.000061488 -0.000073267 0.000087405 5 6 -0.000094555 -0.000150344 0.000223128 6 1 -0.000104062 0.000016061 0.000000443 7 6 0.001995426 0.000349483 -0.000785846 8 1 0.000235184 0.000076825 -0.000181224 9 6 -0.001091417 0.000097387 -0.000189837 10 6 0.002264021 0.000229057 0.000116354 11 8 -0.002027834 0.001665983 -0.001441900 12 8 -0.001997486 -0.000182255 -0.000818501 13 8 0.002776259 0.001454460 0.000887785 14 8 0.002324036 -0.001019484 0.000488699 15 6 -0.001181687 0.000023067 0.000595189 16 1 -0.000186691 -0.000122131 0.000031306 17 1 -0.000178144 -0.000000436 0.000048089 18 1 -0.000091228 0.000177870 0.000094376 19 6 -0.001279395 -0.000313184 -0.001084769 20 1 -0.000100239 -0.000019379 -0.000083709 21 1 -0.000131104 -0.000046695 -0.000110502 22 1 -0.000077119 -0.000023521 -0.000101072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776259 RMS 0.000886906 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002632498 at pt 71 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.68136 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635390 1.265391 -0.036322 2 1 0 -0.766946 1.519084 1.027517 3 6 0 0.466015 1.619169 -0.710074 4 1 0 0.607761 1.487834 -1.785433 5 6 0 1.641344 2.013208 0.096479 6 1 0 1.989327 3.043533 0.061810 7 6 0 2.193620 1.053363 0.850887 8 1 0 3.044620 1.199170 1.514569 9 6 0 -1.647698 0.320920 -0.533982 10 6 0 1.675554 -0.347364 0.786434 11 8 0 -1.620115 -0.419458 -1.490053 12 8 0 -2.644358 0.272500 0.416914 13 8 0 1.039498 -0.989899 1.584522 14 8 0 2.049889 -0.845674 -0.442101 15 6 0 1.645779 -2.197672 -0.785218 16 1 0 2.369448 -2.477755 -1.558004 17 1 0 1.702769 -2.854975 0.087993 18 1 0 0.623560 -2.152127 -1.180806 19 6 0 -3.610359 -0.803330 0.314631 20 1 0 -3.139316 -1.722100 0.679204 21 1 0 -4.416111 -0.469894 0.977357 22 1 0 -3.950963 -0.920377 -0.719382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101554 0.000000 3 C 1.338729 2.132940 0.000000 4 H 2.157381 3.131051 1.092582 0.000000 5 C 2.400080 2.628849 1.478916 2.210409 0.000000 6 H 3.171838 3.294476 2.223757 2.782307 1.088055 7 C 2.972438 3.002173 2.396112 3.107072 1.339941 8 H 3.994010 3.855852 3.431419 4.112374 2.154720 9 C 1.471210 2.156293 2.486814 2.831062 3.752215 10 C 2.935705 3.083432 2.751322 3.335061 2.459574 11 O 2.433461 3.289985 3.019322 2.947616 4.367157 12 O 2.286309 2.334841 3.571840 4.111404 4.636807 13 O 3.243257 3.141415 3.521547 4.205015 3.405164 14 O 3.439764 3.960608 2.942094 3.054428 2.937717 15 C 4.213951 4.787643 3.995718 3.957381 4.302199 16 H 5.035445 5.700579 4.596392 4.345246 4.841094 17 H 4.739183 5.110243 4.710035 4.854766 4.868577 18 H 3.817621 4.504219 3.803824 3.689869 4.474076 19 C 3.640496 3.739894 4.851324 5.239488 5.963292 20 H 3.963172 4.031717 5.108091 5.515315 6.094818 21 H 4.281659 4.156315 5.571962 6.058464 6.605641 22 H 4.029538 4.374996 5.095005 5.264780 6.367531 6 7 8 9 10 6 H 0.000000 7 C 2.150617 0.000000 8 H 2.574067 1.089006 0.000000 9 C 4.582089 4.148501 5.194780 0.000000 10 C 3.481625 1.494851 2.190043 3.637871 0.000000 11 O 5.237237 4.711027 5.779919 1.209542 4.006123 12 O 5.410707 4.919767 5.867541 1.378360 4.379773 13 O 4.414680 2.458686 2.969416 3.664332 1.205970 14 O 3.922183 2.301916 2.999906 3.878342 1.377584 15 C 5.320310 3.680516 4.334087 4.153723 2.427883 16 H 5.766533 4.278138 4.839043 5.001866 3.242907 17 H 5.905522 4.012237 4.502419 4.658196 2.603204 18 H 5.514009 4.107071 4.935359 3.419497 2.869476 19 C 6.798437 6.117274 7.052560 2.415806 5.326479 20 H 7.028187 6.014389 6.890046 2.805473 5.008431 21 H 7.362881 6.784161 7.663999 3.251713 6.095888 22 H 7.184002 6.642085 7.643376 2.623018 5.852651 11 12 13 14 15 11 O 0.000000 12 O 2.272532 0.000000 13 O 4.105113 4.065434 0.000000 14 O 3.840415 4.901446 2.269117 0.000000 15 C 3.784825 5.094324 2.727995 1.452216 0.000000 16 H 4.489745 6.049996 3.722627 2.002759 1.095144 17 H 4.411749 5.365333 2.481538 2.106842 1.094437 18 H 2.851640 4.371591 3.028335 2.070487 1.097039 19 C 2.713911 1.449492 4.823754 5.710765 5.548049 20 H 2.951360 2.071765 4.337996 5.380827 5.026713 21 H 3.729376 2.001088 5.513866 6.630628 6.545104 22 H 2.505535 2.102699 5.497045 6.007719 5.741022 16 17 18 19 20 16 H 0.000000 17 H 1.815506 0.000000 18 H 1.815609 1.807910 0.000000 19 C 6.486027 5.699995 4.688460 0.000000 20 H 5.993547 5.007867 4.219455 1.094958 0.000000 21 H 7.516872 6.627237 5.734619 1.095272 1.813041 22 H 6.563254 6.029860 4.759872 1.094941 1.804875 21 22 21 H 0.000000 22 H 1.816100 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3484743 0.6417936 0.5524648 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3030641755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000354 -0.000082 -0.000066 Rot= 1.000000 0.000006 0.000005 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) = -0.211634966122 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.09D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449601 -0.001055362 0.000982156 2 1 -0.000030386 -0.000156240 0.000094306 3 6 -0.000490728 -0.000834548 0.001058771 4 1 -0.000067194 -0.000061186 0.000080517 5 6 -0.000102812 -0.000152410 0.000164312 6 1 -0.000097601 0.000013412 -0.000005344 7 6 0.001867476 0.000341705 -0.000785618 8 1 0.000220372 0.000076022 -0.000176959 9 6 -0.001043156 0.000095585 -0.000153581 10 6 0.002168269 0.000211123 0.000115607 11 8 -0.001942908 0.001653934 -0.001370218 12 8 -0.001889931 -0.000220581 -0.000730825 13 8 0.002759207 0.001341810 0.000897830 14 8 0.002212663 -0.000990724 0.000474592 15 6 -0.001097165 0.000017445 0.000601630 16 1 -0.000175261 -0.000116872 0.000034798 17 1 -0.000168250 0.000001570 0.000050024 18 1 -0.000082211 0.000167603 0.000091050 19 6 -0.001278211 -0.000260267 -0.001114510 20 1 -0.000107783 -0.000019403 -0.000087394 21 1 -0.000131848 -0.000039316 -0.000115791 22 1 -0.000072941 -0.000013299 -0.000105352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759207 RMS 0.000854652 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002665849 at pt 71 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.85853 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637163 1.261104 -0.032305 2 1 0 -0.768260 1.511452 1.032270 3 6 0 0.463947 1.615851 -0.705851 4 1 0 0.604344 1.485092 -1.781652 5 6 0 1.640852 2.012650 0.096984 6 1 0 1.984739 3.044417 0.061389 7 6 0 2.201106 1.054665 0.847694 8 1 0 3.055537 1.202889 1.506326 9 6 0 -1.651919 0.321340 -0.534504 10 6 0 1.684316 -0.346511 0.786902 11 8 0 -1.626007 -0.414398 -1.494238 12 8 0 -2.650052 0.271760 0.414785 13 8 0 1.047999 -0.985918 1.587331 14 8 0 2.056586 -0.848634 -0.440652 15 6 0 1.641431 -2.197647 -0.782702 16 1 0 2.361554 -2.483644 -1.556613 17 1 0 1.694745 -2.855122 0.090631 18 1 0 0.618970 -2.144221 -1.176664 19 6 0 -3.615629 -0.804297 0.309978 20 1 0 -3.144790 -1.723055 0.674826 21 1 0 -4.422633 -0.471642 0.971574 22 1 0 -3.954466 -0.920798 -0.724687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101445 0.000000 3 C 1.338638 2.133143 0.000000 4 H 2.156786 3.130958 1.092775 0.000000 5 C 2.402267 2.632447 1.478885 2.209512 0.000000 6 H 3.172279 3.297210 2.223121 2.780968 1.088149 7 C 2.978722 3.009960 2.397114 3.106184 1.339845 8 H 4.000850 3.865406 3.432289 4.110813 2.154829 9 C 1.471425 2.156850 2.486364 2.828502 3.755216 10 C 2.940202 3.086642 2.751087 3.334454 2.458357 11 O 2.433592 3.290573 3.018504 2.943660 4.369773 12 O 2.287010 2.336507 3.572029 4.109453 4.641503 13 O 3.242237 3.137475 3.516960 4.201521 3.400591 14 O 3.445871 3.964752 2.946272 3.058360 2.940890 15 C 4.209281 4.781020 3.991884 3.954241 4.301215 16 H 5.033782 5.697267 4.596800 4.346182 4.844632 17 H 4.732465 5.100985 4.705193 4.850967 4.868074 18 H 3.805741 4.490851 3.792603 3.679421 4.466094 19 C 3.640646 3.740577 4.850976 5.236831 5.967508 20 H 3.961494 4.029603 5.106617 5.512032 6.098505 21 H 4.282518 4.158219 5.572256 6.056365 6.610784 22 H 4.030458 4.376603 5.094832 5.261962 6.370859 6 7 8 9 10 6 H 0.000000 7 C 2.150396 0.000000 8 H 2.574039 1.088953 0.000000 9 C 4.582087 4.158610 5.205983 0.000000 10 C 3.480664 1.494678 2.190539 3.650014 0.000000 11 O 5.236493 4.721185 5.791015 1.209575 4.020752 12 O 5.412375 4.932959 5.883214 1.378360 4.394027 13 O 4.410168 2.457783 2.971135 3.674326 1.205996 14 O 3.925946 2.302883 2.999562 3.889814 1.377534 15 C 5.320675 3.680891 4.336241 4.153680 2.427385 16 H 5.772294 4.280895 4.842905 5.002061 3.243154 17 H 5.906734 4.014471 4.508148 4.656271 2.603464 18 H 5.506366 4.102932 4.933400 3.412961 2.867457 19 C 6.799892 6.130195 7.068557 2.415857 5.341015 20 H 7.029734 6.026957 6.906272 2.805475 5.022718 21 H 7.365156 6.798446 7.681994 3.251760 6.111021 22 H 7.184359 6.653263 7.656867 2.623128 5.866052 11 12 13 14 15 11 O 0.000000 12 O 2.272411 0.000000 13 O 4.119832 4.078260 0.000000 14 O 3.854879 4.913196 2.269099 0.000000 15 C 3.789777 5.093994 2.727179 1.452304 0.000000 16 H 4.492918 6.049369 3.721961 2.002906 1.095130 17 H 4.415466 5.362809 2.480386 2.106937 1.094452 18 H 2.851853 4.365339 3.027441 2.070507 1.097036 19 C 2.714004 1.449560 4.838806 5.721838 5.547257 20 H 2.953663 2.071636 4.353793 5.391031 5.025688 21 H 3.728891 2.001175 5.529146 6.642046 6.544421 22 H 2.504072 2.102876 5.511291 6.018192 5.740015 16 17 18 19 20 16 H 0.000000 17 H 1.815501 0.000000 18 H 1.815535 1.807957 0.000000 19 C 6.483139 5.696847 4.683730 0.000000 20 H 5.989795 5.004394 4.215600 1.094951 0.000000 21 H 7.514325 6.624149 5.729765 1.095273 1.813002 22 H 6.559474 6.026602 4.755772 1.094950 1.804945 21 22 21 H 0.000000 22 H 1.816101 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3502585 0.6395075 0.5509047 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1435564435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000357 -0.000074 -0.000078 Rot= 1.000000 0.000006 0.000008 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) = -0.211970456896 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.07D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.69D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421934 -0.001031127 0.000963572 2 1 -0.000023973 -0.000156362 0.000093156 3 6 -0.000501175 -0.000772362 0.000993517 4 1 -0.000071985 -0.000050246 0.000074341 5 6 -0.000109686 -0.000153140 0.000112633 6 1 -0.000091616 0.000011114 -0.000010354 7 6 0.001749164 0.000333400 -0.000783676 8 1 0.000206673 0.000074914 -0.000172812 9 6 -0.000997023 0.000092413 -0.000120885 10 6 0.002076120 0.000195142 0.000114068 11 8 -0.001864744 0.001639271 -0.001302754 12 8 -0.001786845 -0.000256710 -0.000648819 13 8 0.002738897 0.001238883 0.000906253 14 8 0.002099031 -0.000958913 0.000456952 15 6 -0.001012497 0.000009447 0.000607246 16 1 -0.000163603 -0.000111940 0.000038177 17 1 -0.000158169 0.000003432 0.000051987 18 1 -0.000073555 0.000156870 0.000087591 19 6 -0.001276723 -0.000209109 -0.001140006 20 1 -0.000114890 -0.000019287 -0.000090767 21 1 -0.000132305 -0.000032124 -0.000120433 22 1 -0.000069161 -0.000003567 -0.000108988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738897 RMS 0.000824145 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002685822 at pt 71 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.03571 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638885 1.256761 -0.028222 2 1 0 -0.769312 1.503546 1.037154 3 6 0 0.461765 1.612667 -0.701742 4 1 0 0.600583 1.482781 -1.778043 5 6 0 1.640317 2.012070 0.097304 6 1 0 1.980272 3.045207 0.060717 7 6 0 2.208379 1.055982 0.844395 8 1 0 3.066181 1.206683 1.497987 9 6 0 -1.656101 0.321762 -0.534909 10 6 0 1.693010 -0.345694 0.787380 11 8 0 -1.631873 -0.409204 -1.498370 12 8 0 -2.655630 0.270883 0.412834 13 8 0 1.056741 -0.982108 1.590268 14 8 0 2.063160 -0.851599 -0.439212 15 6 0 1.637285 -2.197659 -0.780072 16 1 0 2.353953 -2.489498 -1.554988 17 1 0 1.686940 -2.855176 0.093464 18 1 0 0.614682 -2.136574 -1.172533 19 6 0 -3.621085 -0.805086 0.305056 20 1 0 -3.150814 -1.724037 0.670127 21 1 0 -4.429414 -0.473092 0.965365 22 1 0 -3.957921 -0.920753 -0.730368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101336 0.000000 3 C 1.338554 2.133358 0.000000 4 H 2.156209 3.130874 1.092961 0.000000 5 C 2.404373 2.635949 1.478844 2.208646 0.000000 6 H 3.172764 3.300055 2.222471 2.779524 1.088246 7 C 2.984742 3.017303 2.398144 3.105534 1.339755 8 H 4.007410 3.874468 3.433163 4.109473 2.154913 9 C 1.471626 2.157403 2.485886 2.825946 3.758086 10 C 2.944622 3.089515 2.751113 3.334383 2.457241 11 O 2.433680 3.291125 3.017599 2.939674 4.372182 12 O 2.287738 2.338253 3.572229 4.107500 4.646123 13 O 3.241479 3.133509 3.512856 4.198722 3.396263 14 O 3.451831 3.968534 2.950592 3.062830 2.944018 15 C 4.204669 4.774195 3.988303 3.951750 4.300187 16 H 5.032151 5.693714 4.597408 4.347765 4.848037 17 H 4.725706 5.091383 4.700535 4.847740 4.867471 18 H 3.794152 4.477569 3.781776 3.669682 4.458212 19 C 3.640852 3.741437 4.850653 5.234130 5.971757 20 H 3.960131 4.027847 5.105521 5.509101 6.102586 21 H 4.283424 4.160360 5.572547 6.054139 6.615981 22 H 4.031200 4.378194 5.094376 5.258760 6.373912 6 7 8 9 10 6 H 0.000000 7 C 2.150163 0.000000 8 H 2.573929 1.088907 0.000000 9 C 4.582045 4.168425 5.216867 0.000000 10 C 3.479765 1.494507 2.190990 3.662034 0.000000 11 O 5.235581 4.731052 5.801807 1.209609 4.035286 12 O 5.414097 4.945828 5.898509 1.378355 4.408075 13 O 4.405871 2.456910 2.972738 3.684558 1.206023 14 O 3.929618 2.303823 2.999219 3.901133 1.377489 15 C 5.320922 3.681198 4.338300 4.153790 2.426888 16 H 5.777811 4.283534 4.846616 5.002427 3.243367 17 H 5.907761 4.016585 4.513723 4.654429 2.603663 18 H 5.498781 4.098814 4.931419 3.406821 2.865536 19 C 6.801445 6.143054 7.084478 2.415882 5.355678 20 H 7.031722 6.039853 6.922825 2.805632 5.037481 21 H 7.367557 6.812709 7.699954 3.251751 6.126336 22 H 7.184483 6.664129 7.670043 2.623056 5.879394 11 12 13 14 15 11 O 0.000000 12 O 2.272288 0.000000 13 O 4.134797 4.091215 0.000000 14 O 3.869212 4.924726 2.269074 0.000000 15 C 3.794985 5.093706 2.726373 1.452389 0.000000 16 H 4.496403 6.048797 3.721239 2.003056 1.095115 17 H 4.419416 5.360239 2.479104 2.107038 1.094469 18 H 2.852540 4.359377 3.026760 2.070510 1.097029 19 C 2.714043 1.449630 4.854396 5.732952 5.546820 20 H 2.956069 2.071500 4.370428 5.401602 5.025265 21 H 3.728311 2.001275 5.545043 6.653542 6.544121 22 H 2.502400 2.103061 5.525934 6.028513 5.739276 16 17 18 19 20 16 H 0.000000 17 H 1.815495 0.000000 18 H 1.815459 1.808004 0.000000 19 C 6.480593 5.694100 4.679513 0.000000 20 H 5.986612 5.001588 4.212427 1.094944 0.000000 21 H 7.512133 6.621505 5.725441 1.095274 1.812966 22 H 6.555967 6.023716 4.752097 1.094961 1.805013 21 22 21 H 0.000000 22 H 1.816099 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520231 0.6372254 0.5493426 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9832502945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000359 -0.000066 -0.000089 Rot= 1.000000 0.000007 0.000011 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) = -0.212294119460 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395236 -0.001008840 0.000944135 2 1 -0.000018132 -0.000156324 0.000091734 3 6 -0.000508443 -0.000715248 0.000933529 4 1 -0.000075966 -0.000040349 0.000068818 5 6 -0.000115374 -0.000152751 0.000067404 6 1 -0.000086080 0.000009125 -0.000014669 7 6 0.001639604 0.000324758 -0.000780031 8 1 0.000193977 0.000073564 -0.000168740 9 6 -0.000952976 0.000088046 -0.000091550 10 6 0.001987521 0.000180946 0.000111876 11 8 -0.001792881 0.001622521 -0.001239458 12 8 -0.001688305 -0.000290579 -0.000572404 13 8 0.002715808 0.001144752 0.000912923 14 8 0.001984312 -0.000924359 0.000436411 15 6 -0.000928241 -0.000000683 0.000612169 16 1 -0.000151817 -0.000107348 0.000041437 17 1 -0.000147974 0.000005144 0.000053968 18 1 -0.000065300 0.000145790 0.000084057 19 6 -0.001274733 -0.000159697 -0.001161343 20 1 -0.000121542 -0.000019013 -0.000093847 21 1 -0.000132466 -0.000025127 -0.000124432 22 1 -0.000065755 0.000005674 -0.000111987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715808 RMS 0.000795308 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002693825 at pt 71 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.21288 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640552 1.252356 -0.024082 2 1 0 -0.770111 1.495368 1.042154 3 6 0 0.459481 1.609612 -0.697741 4 1 0 0.596501 1.480883 -1.774594 5 6 0 1.639742 2.011471 0.097449 6 1 0 1.975922 3.045911 0.059813 7 6 0 2.215443 1.057312 0.840996 8 1 0 3.076559 1.210540 1.489559 9 6 0 -1.660241 0.322178 -0.535204 10 6 0 1.701630 -0.344907 0.787863 11 8 0 -1.637720 -0.403887 -1.502448 12 8 0 -2.661086 0.269866 0.411058 13 8 0 1.065713 -0.978461 1.593328 14 8 0 2.069587 -0.854553 -0.437794 15 6 0 1.633361 -2.197718 -0.777330 16 1 0 2.346683 -2.495318 -1.553121 17 1 0 1.679393 -2.855138 0.096500 18 1 0 0.610711 -2.129236 -1.168422 19 6 0 -3.626725 -0.805688 0.299873 20 1 0 -3.157390 -1.725042 0.665110 21 1 0 -4.436445 -0.474232 0.958746 22 1 0 -3.961336 -0.920234 -0.736411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101227 0.000000 3 C 1.338477 2.133584 0.000000 4 H 2.155648 3.130800 1.093142 0.000000 5 C 2.406401 2.639359 1.478794 2.207810 0.000000 6 H 3.173297 3.303009 2.221808 2.777979 1.088347 7 C 2.990504 3.024217 2.399198 3.105108 1.339670 8 H 4.013699 3.883062 3.434041 4.108342 2.154972 9 C 1.471816 2.157954 2.485383 2.823396 3.760831 10 C 2.948953 3.092050 2.751381 3.334817 2.456221 11 O 2.433731 3.291643 3.016618 2.935670 4.374401 12 O 2.288491 2.340070 3.572435 4.105546 4.650662 13 O 3.240973 3.129516 3.509222 4.196598 3.392176 14 O 3.457611 3.971933 2.955017 3.067780 2.947092 15 C 4.200128 4.767188 3.984984 3.949901 4.299135 16 H 5.030566 5.689941 4.598224 4.349984 4.851319 17 H 4.718919 5.081460 4.696062 4.845072 4.866771 18 H 3.782901 4.464423 3.771393 3.660684 4.450483 19 C 3.641115 3.742471 4.850360 5.231391 5.976038 20 H 3.959085 4.026451 5.104806 5.506524 6.107065 21 H 4.284374 4.162726 5.572831 6.051790 6.621223 22 H 4.031769 4.379766 5.093648 5.255194 6.376699 6 7 8 9 10 6 H 0.000000 7 C 2.149917 0.000000 8 H 2.573745 1.088868 0.000000 9 C 4.581970 4.177951 5.227440 0.000000 10 C 3.478928 1.494337 2.191398 3.673919 0.000000 11 O 5.234517 4.740643 5.812307 1.209644 4.049723 12 O 5.415869 4.958373 5.913426 1.378346 4.421902 13 O 4.401786 2.456065 2.974222 3.695015 1.206049 14 O 3.933192 2.304735 2.998882 3.912263 1.377449 15 C 5.321071 3.681443 4.340257 4.154072 2.426397 16 H 5.783099 4.286047 4.850155 5.002987 3.243543 17 H 5.908609 4.018568 4.519118 4.652692 2.603793 18 H 5.491312 4.094754 4.929440 3.401121 2.863736 19 C 6.803095 6.155852 7.100320 2.415884 5.370458 20 H 7.034150 6.053079 6.939704 2.805944 5.052714 21 H 7.370070 6.826940 7.717866 3.251686 6.141815 22 H 7.184380 6.674691 7.682910 2.622806 5.892673 11 12 13 14 15 11 O 0.000000 12 O 2.272163 0.000000 13 O 4.150002 4.104281 0.000000 14 O 3.883389 4.936004 2.269046 0.000000 15 C 3.800473 5.093478 2.725589 1.452471 0.000000 16 H 4.500236 6.048305 3.720468 2.003209 1.095101 17 H 4.423631 5.357645 2.477703 2.107146 1.094486 18 H 2.853743 4.353747 3.026314 2.070496 1.097021 19 C 2.714027 1.449703 4.870509 5.744084 5.546766 20 H 2.958573 2.071357 4.387890 5.412526 5.025470 21 H 3.727638 2.001385 5.561536 6.665089 6.544227 22 H 2.500524 2.103253 5.540966 6.038668 5.738839 16 17 18 19 20 16 H 0.000000 17 H 1.815488 0.000000 18 H 1.815381 1.808049 0.000000 19 C 6.478429 5.691791 4.675846 0.000000 20 H 5.984037 4.999491 4.209965 1.094936 0.000000 21 H 7.510332 6.619339 5.721684 1.095273 1.812933 22 H 6.552786 6.021247 4.748888 1.094975 1.805077 21 22 21 H 0.000000 22 H 1.816095 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3537669 0.6349481 0.5477797 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8222077149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000360 -0.000059 -0.000099 Rot= 1.000000 0.000008 0.000014 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212606649947 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.53D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.08D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=4.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=6.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369442 -0.000988494 0.000923999 2 1 -0.000012801 -0.000156172 0.000090077 3 6 -0.000512931 -0.000662889 0.000878359 4 1 -0.000079230 -0.000031399 0.000063889 5 6 -0.000120076 -0.000151428 0.000027979 6 1 -0.000080968 0.000007408 -0.000018362 7 6 0.001537987 0.000315933 -0.000774718 8 1 0.000182185 0.000072027 -0.000164714 9 6 -0.000910978 0.000082665 -0.000065382 10 6 0.001902427 0.000168368 0.000109171 11 8 -0.001726875 0.001604144 -0.001180247 12 8 -0.001594349 -0.000322164 -0.000501478 13 8 0.002690387 0.001058535 0.000917753 14 8 0.001869611 -0.000887439 0.000413575 15 6 -0.000844915 -0.000012680 0.000616514 16 1 -0.000140003 -0.000103097 0.000044571 17 1 -0.000137737 0.000006700 0.000055951 18 1 -0.000057474 0.000134480 0.000080496 19 6 -0.001272075 -0.000112017 -0.001178619 20 1 -0.000127723 -0.000018571 -0.000096651 21 1 -0.000132322 -0.000018336 -0.000127794 22 1 -0.000062697 0.000014427 -0.000114366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690387 RMS 0.000768076 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002692267 at pt 71 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.39006 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642163 1.247887 -0.019892 2 1 0 -0.770661 1.486923 1.047259 3 6 0 0.457104 1.606682 -0.693844 4 1 0 0.592120 1.479382 -1.771298 5 6 0 1.639128 2.010858 0.097434 6 1 0 1.971684 3.046535 0.058694 7 6 0 2.222303 1.058651 0.837505 8 1 0 3.086675 1.214446 1.481053 9 6 0 -1.664336 0.322584 -0.535393 10 6 0 1.710166 -0.344148 0.788349 11 8 0 -1.643552 -0.398452 -1.506474 12 8 0 -2.666416 0.268712 0.409455 13 8 0 1.074905 -0.974973 1.596509 14 8 0 2.075842 -0.857483 -0.436410 15 6 0 1.629678 -2.197837 -0.774476 16 1 0 2.339782 -2.501104 -1.551005 17 1 0 1.672138 -2.855007 0.099746 18 1 0 0.607073 -2.122257 -1.164342 19 6 0 -3.632547 -0.806098 0.294441 20 1 0 -3.164516 -1.726065 0.659780 21 1 0 -4.443712 -0.475049 0.951737 22 1 0 -3.964722 -0.919236 -0.742798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101118 0.000000 3 C 1.338407 2.133820 0.000000 4 H 2.155103 3.130733 1.093317 0.000000 5 C 2.408356 2.642680 1.478736 2.207001 0.000000 6 H 3.173879 3.306071 2.221136 2.776335 1.088449 7 C 2.996015 3.030718 2.400270 3.104894 1.339589 8 H 4.019725 3.891204 3.434919 4.107406 2.155010 9 C 1.471993 2.158501 2.484859 2.820858 3.763458 10 C 2.953182 3.094246 2.751872 3.335728 2.455293 11 O 2.433749 3.292131 3.015574 2.931659 4.376447 12 O 2.289262 2.341947 3.572647 4.103592 4.655120 13 O 3.240707 3.125496 3.506042 4.195124 3.388327 14 O 3.463181 3.974933 2.959509 3.073157 2.950100 15 C 4.195673 4.760021 3.981934 3.948686 4.298073 16 H 5.029039 5.685964 4.599251 4.352829 4.854489 17 H 4.712117 5.071234 4.691777 4.842951 4.865978 18 H 3.772033 4.451462 3.761496 3.652455 4.442957 19 C 3.641436 3.743671 4.850099 5.228624 5.980352 20 H 3.958359 4.025416 5.104472 5.504303 6.111941 21 H 4.285364 4.165304 5.573108 6.049324 6.626500 22 H 4.032172 4.381316 5.092662 5.251285 6.379230 6 7 8 9 10 6 H 0.000000 7 C 2.149661 0.000000 8 H 2.573492 1.088837 0.000000 9 C 4.581866 4.187196 5.237708 0.000000 10 C 3.478149 1.494170 2.191764 3.685660 0.000000 11 O 5.233318 4.749971 5.822526 1.209679 4.064060 12 O 5.417685 4.970594 5.927967 1.378334 4.435496 13 O 4.397910 2.455246 2.975584 3.705685 1.206076 14 O 3.936666 2.305619 2.998556 3.923174 1.377413 15 C 5.321144 3.681630 4.342110 4.154542 2.425915 16 H 5.788171 4.288430 4.853507 5.003763 3.243678 17 H 5.909283 4.020409 4.524309 4.651081 2.603850 18 H 5.484013 4.090787 4.927487 3.395899 2.862078 19 C 6.804834 6.168588 7.116080 2.415864 5.385343 20 H 7.037014 6.066634 6.956902 2.806411 5.068407 21 H 7.372678 6.841128 7.735715 3.251569 6.157438 22 H 7.184055 6.684959 7.695473 2.622386 5.905886 11 12 13 14 15 11 O 0.000000 12 O 2.272035 0.000000 13 O 4.165440 4.117442 0.000000 14 O 3.897389 4.947000 2.269017 0.000000 15 C 3.806264 5.093327 2.724837 1.452549 0.000000 16 H 4.504451 6.047917 3.719655 2.003366 1.095087 17 H 4.428139 5.355053 2.476190 2.107260 1.094505 18 H 2.855499 4.348482 3.026124 2.070464 1.097009 19 C 2.713958 1.449777 4.887126 5.755214 5.547120 20 H 2.961173 2.071207 4.406165 5.423783 5.026326 21 H 3.726870 2.001507 5.578601 6.676660 6.544759 22 H 2.498449 2.103451 5.556375 6.048644 5.738740 16 17 18 19 20 16 H 0.000000 17 H 1.815481 0.000000 18 H 1.815300 1.808094 0.000000 19 C 6.476683 5.689958 4.672762 0.000000 20 H 5.982103 4.998137 4.208239 1.094927 0.000000 21 H 7.508955 6.617682 5.718524 1.095272 1.812904 22 H 6.549983 6.019243 4.746185 1.094991 1.805139 21 22 21 H 0.000000 22 H 1.816090 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3554889 0.6326766 0.5462167 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6605016978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000359 -0.000052 -0.000109 Rot= 1.000000 0.000008 0.000017 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212908712715 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=6.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344507 -0.000970051 0.000903289 2 1 -0.000007928 -0.000155941 0.000088217 3 6 -0.000515022 -0.000614947 0.000827572 4 1 -0.000081866 -0.000023306 0.000059499 5 6 -0.000123979 -0.000149336 -0.000006231 6 1 -0.000076255 0.000005930 -0.000021501 7 6 0.001443572 0.000307057 -0.000767799 8 1 0.000171209 0.000070353 -0.000160710 9 6 -0.000870997 0.000076446 -0.000042203 10 6 0.001820807 0.000157241 0.000106081 11 8 -0.001666299 0.001584553 -0.001125018 12 8 -0.001504983 -0.000351459 -0.000435910 13 8 0.002663040 0.000979418 0.000920696 14 8 0.001755943 -0.000848578 0.000389028 15 6 -0.000762989 -0.000026268 0.000620367 16 1 -0.000128254 -0.000099181 0.000047569 17 1 -0.000127524 0.000008097 0.000057917 18 1 -0.000050094 0.000123053 0.000076960 19 6 -0.001268611 -0.000066061 -0.001191953 20 1 -0.000133422 -0.000017954 -0.000099194 21 1 -0.000131875 -0.000011763 -0.000130531 22 1 -0.000059964 0.000022697 -0.000116145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663040 RMS 0.000742390 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002684542 at pt 71 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.56724 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643713 1.243350 -0.015661 2 1 0 -0.770971 1.478215 1.052454 3 6 0 0.454643 1.603871 -0.690047 4 1 0 0.587464 1.478265 -1.768145 5 6 0 1.638478 2.010235 0.097270 6 1 0 1.967555 3.047088 0.057376 7 6 0 2.228962 1.059998 0.833932 8 1 0 3.096532 1.218389 1.472481 9 6 0 -1.668384 0.322975 -0.535483 10 6 0 1.718612 -0.343413 0.788835 11 8 0 -1.649374 -0.392908 -1.510449 12 8 0 -2.671613 0.267420 0.408024 13 8 0 1.084305 -0.971637 1.599804 14 8 0 2.081906 -0.860375 -0.435071 15 6 0 1.626255 -2.198024 -0.771510 16 1 0 2.333283 -2.506858 -1.548631 17 1 0 1.665210 -2.854785 0.103207 18 1 0 0.603777 -2.115681 -1.160299 19 6 0 -3.638547 -0.806308 0.288773 20 1 0 -3.172185 -1.727099 0.654144 21 1 0 -4.451199 -0.475530 0.944361 22 1 0 -3.968088 -0.917754 -0.749508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101010 0.000000 3 C 1.338342 2.134063 0.000000 4 H 2.154573 3.130674 1.093487 0.000000 5 C 2.410241 2.645915 1.478670 2.206218 0.000000 6 H 3.174512 3.309239 2.220455 2.774596 1.088553 7 C 3.001281 3.036816 2.401357 3.104878 1.339511 8 H 4.025496 3.898911 3.435796 4.106654 2.155027 9 C 1.472160 2.159044 2.484317 2.818334 3.765974 10 C 2.957298 3.096101 2.752566 3.337087 2.454453 11 O 2.433739 3.292592 3.014477 2.927651 4.378336 12 O 2.290050 2.343876 3.572861 4.101639 4.659491 13 O 3.240670 3.121444 3.503303 4.194276 3.384712 14 O 3.468511 3.977517 2.964036 3.078909 2.953035 15 C 4.191315 4.752711 3.979160 3.948097 4.297019 16 H 5.027581 5.681799 4.600494 4.356291 4.857558 17 H 4.705313 5.060725 4.687679 4.841365 4.865097 18 H 3.761585 4.438727 3.752126 3.645023 4.435681 19 C 3.641814 3.745030 4.849872 5.225835 5.984696 20 H 3.957951 4.024738 5.104516 5.502436 6.117209 21 H 4.286390 4.168079 5.573373 6.046746 6.631799 22 H 4.032415 4.382841 5.091432 5.247055 6.381515 6 7 8 9 10 6 H 0.000000 7 C 2.149395 0.000000 8 H 2.573179 1.088811 0.000000 9 C 4.581739 4.196166 5.247677 0.000000 10 C 3.477427 1.494006 2.192091 3.697247 0.000000 11 O 5.232000 4.759049 5.832476 1.209715 4.078295 12 O 5.419538 4.982491 5.942130 1.378317 4.448844 13 O 4.394242 2.454453 2.976824 3.716554 1.206102 14 O 3.940032 2.306475 2.998246 3.933838 1.377381 15 C 5.321160 3.681767 4.343856 4.155213 2.425446 16 H 5.793041 4.290681 4.856658 5.004775 3.243773 17 H 5.909790 4.022102 4.529276 4.649617 2.603830 18 H 5.476934 4.086945 4.925584 3.391188 2.860580 19 C 6.806658 6.181259 7.131750 2.415827 5.400323 20 H 7.040307 6.080511 6.974409 2.807032 5.084547 21 H 7.375363 6.855260 7.753484 3.251401 6.173185 22 H 7.183515 6.694939 7.707736 2.621803 5.919030 11 12 13 14 15 11 O 0.000000 12 O 2.271903 0.000000 13 O 4.181101 4.130681 0.000000 14 O 3.911192 4.957689 2.268987 0.000000 15 C 3.812377 5.093268 2.724127 1.452623 0.000000 16 H 4.509080 6.047653 3.718803 2.003525 1.095073 17 H 4.432967 5.352487 2.474571 2.107380 1.094524 18 H 2.857839 4.343615 3.026205 2.070414 1.096995 19 C 2.713837 1.449853 4.904230 5.766321 5.547901 20 H 2.963863 2.071051 4.425235 5.435354 5.027850 21 H 3.726009 2.001639 5.596207 6.688229 6.545735 22 H 2.496183 2.103655 5.572149 6.058431 5.739010 16 17 18 19 20 16 H 0.000000 17 H 1.815474 0.000000 18 H 1.815217 1.808138 0.000000 19 C 6.475390 5.688632 4.670287 0.000000 20 H 5.980838 4.997559 4.207266 1.094918 0.000000 21 H 7.508030 6.616559 5.715984 1.095269 1.812879 22 H 6.547604 6.017745 4.744020 1.095009 1.805198 21 22 21 H 0.000000 22 H 1.816082 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3571878 0.6304120 0.5446549 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4982143987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000358 -0.000046 -0.000118 Rot= 1.000000 0.000009 0.000020 0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213200943003 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.26D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320417 -0.000953423 0.000882104 2 1 -0.000003465 -0.000155661 0.000086181 3 6 -0.000515073 -0.000571085 0.000780760 4 1 -0.000083954 -0.000015984 0.000055594 5 6 -0.000127264 -0.000146618 -0.000035774 6 1 -0.000071922 0.000004662 -0.000024141 7 6 0.001355693 0.000298237 -0.000759352 8 1 0.000160973 0.000068586 -0.000156712 9 6 -0.000833005 0.000069551 -0.000021848 10 6 0.001742632 0.000147405 0.000102726 11 8 -0.001610739 0.001564107 -0.001073638 12 8 -0.001420182 -0.000378475 -0.000375545 13 8 0.002634135 0.000906656 0.000921739 14 8 0.001644221 -0.000808233 0.000363322 15 6 -0.000682882 -0.000041166 0.000623793 16 1 -0.000116658 -0.000095584 0.000050424 17 1 -0.000117397 0.000009334 0.000059850 18 1 -0.000043164 0.000111613 0.000073493 19 6 -0.001264238 -0.000021835 -0.001201478 20 1 -0.000138633 -0.000017158 -0.000101491 21 1 -0.000131126 -0.000005417 -0.000132656 22 1 -0.000057535 0.000030488 -0.000117349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634135 RMS 0.000718193 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 = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.002675203 at pt 71 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.74441 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645200 1.238742 -0.011395 2 1 0 -0.771045 1.469245 1.057726 3 6 0 0.452108 1.601174 -0.686346 4 1 0 0.582554 1.477516 -1.765127 5 6 0 1.637794 2.009603 0.096970 6 1 0 1.963530 3.047575 0.055877 7 6 0 2.235422 1.061350 0.830285 8 1 0 3.106131 1.222360 1.463855 9 6 0 -1.672383 0.323346 -0.535479 10 6 0 1.726959 -0.342699 0.789319 11 8 0 -1.655191 -0.387261 -1.514376 12 8 0 -2.676676 0.265994 0.406758 13 8 0 1.093902 -0.968450 1.603209 14 8 0 2.087762 -0.863216 -0.433785 15 6 0 1.623105 -2.198290 -0.768434 16 1 0 2.327216 -2.512582 -1.545996 17 1 0 1.658639 -2.854474 0.106888 18 1 0 0.600830 -2.109547 -1.156299 19 6 0 -3.644720 -0.806314 0.282883 20 1 0 -3.180387 -1.728136 0.648208 21 1 0 -4.458890 -0.475665 0.936646 22 1 0 -3.971443 -0.915787 -0.756519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100904 0.000000 3 C 1.338282 2.134313 0.000000 4 H 2.154058 3.130622 1.093652 0.000000 5 C 2.412060 2.649064 1.478598 2.205459 0.000000 6 H 3.175197 3.312510 2.219768 2.772767 1.088659 7 C 3.006306 3.042524 2.402455 3.105049 1.339437 8 H 4.031019 3.906198 3.436670 4.106077 2.155026 9 C 1.472317 2.159582 2.483760 2.815827 3.768385 10 C 2.961290 3.097613 2.753448 3.338868 2.453696 11 O 2.433704 3.293028 3.013339 2.923657 4.380084 12 O 2.290848 2.345848 3.573076 4.099689 4.663775 13 O 3.240852 3.117361 3.500990 4.194033 3.381327 14 O 3.473575 3.979668 2.968564 3.084988 2.955886 15 C 4.187064 4.745274 3.976669 3.948125 4.295987 16 H 5.026200 5.677459 4.601958 4.360361 4.860535 17 H 4.698519 5.049951 4.683774 4.840303 4.864132 18 H 3.751591 4.426252 3.743318 3.638410 4.428699 19 C 3.642248 3.746540 4.849680 5.223033 5.989066 20 H 3.957855 4.024411 5.104935 5.500920 6.122861 21 H 4.287447 4.171036 5.573622 6.044059 6.637105 22 H 4.032506 4.384338 5.089973 5.242527 6.383565 6 7 8 9 10 6 H 0.000000 7 C 2.149121 0.000000 8 H 2.572810 1.088792 0.000000 9 C 4.581592 4.204866 5.257352 0.000000 10 C 3.476761 1.493843 2.192378 3.708670 0.000000 11 O 5.230576 4.767890 5.842167 1.209751 4.092424 12 O 5.421422 4.994064 5.955917 1.378298 4.461935 13 O 4.390780 2.453685 2.977941 3.727607 1.206127 14 O 3.943285 2.307300 2.997956 3.944231 1.377353 15 C 5.321136 3.681859 4.345495 4.156098 2.424994 16 H 5.797725 4.292800 4.859599 5.006039 3.243825 17 H 5.910139 4.023638 4.534001 4.648320 2.603727 18 H 5.470122 4.083258 4.923753 3.387017 2.859257 19 C 6.808558 6.193859 7.147321 2.415774 5.415381 20 H 7.044016 6.094701 6.992211 2.807805 5.101117 21 H 7.378106 6.869319 7.771150 3.251183 6.189032 22 H 7.182767 6.704640 7.719702 2.621067 5.932102 11 12 13 14 15 11 O 0.000000 12 O 2.271768 0.000000 13 O 4.196979 4.143984 0.000000 14 O 3.924781 4.968048 2.268960 0.000000 15 C 3.818832 5.093317 2.723463 1.452694 0.000000 16 H 4.514150 6.047534 3.717916 2.003686 1.095060 17 H 4.438142 5.349971 2.472850 2.107506 1.094545 18 H 2.860790 4.339169 3.026567 2.070346 1.096978 19 C 2.713664 1.449930 4.921797 5.777387 5.549130 20 H 2.966638 2.070888 4.445076 5.447219 5.030055 21 H 3.725057 2.001780 5.614325 6.699771 6.547166 22 H 2.493735 2.103864 5.588275 6.068022 5.739680 16 17 18 19 20 16 H 0.000000 17 H 1.815465 0.000000 18 H 1.815133 1.808180 0.000000 19 C 6.474579 5.687842 4.668443 0.000000 20 H 5.980266 4.997783 4.207056 1.094908 0.000000 21 H 7.507581 6.615994 5.714084 1.095265 1.812856 22 H 6.545696 6.016793 4.742423 1.095030 1.805254 21 22 21 H 0.000000 22 H 1.816072 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3588624 0.6281554 0.5430953 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3354342704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000355 -0.000040 -0.000127 Rot= 1.000000 0.000010 0.000023 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213483948259 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=1.53D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=6.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297181 -0.000938516 0.000860513 2 1 0.000000627 -0.000155354 0.000083993 3 6 -0.000513419 -0.000530971 0.000737547 4 1 -0.000085566 -0.000009354 0.000052124 5 6 -0.000130093 -0.000143398 -0.000061136 6 1 -0.000067945 0.000003578 -0.000026338 7 6 0.001273750 0.000289563 -0.000749481 8 1 0.000151408 0.000066765 -0.000152707 9 6 -0.000796963 0.000062154 -0.000004142 10 6 0.001667872 0.000138691 0.000099206 11 8 -0.001559807 0.001543113 -0.001025969 12 8 -0.001339901 -0.000403255 -0.000320217 13 8 0.002604000 0.000839584 0.000920907 14 8 0.001535250 -0.000766881 0.000336960 15 6 -0.000604956 -0.000057088 0.000626839 16 1 -0.000105292 -0.000092286 0.000053127 17 1 -0.000107412 0.000010414 0.000061727 18 1 -0.000036679 0.000100259 0.000070135 19 6 -0.001258866 0.000020667 -0.001207343 20 1 -0.000143352 -0.000016183 -0.000103554 21 1 -0.000130085 0.000000692 -0.000134184 22 1 -0.000055387 0.000037809 -0.000118009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604000 RMS 0.000695433 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002669075 at pt 71 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.92159 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646620 1.234059 -0.007105 2 1 0 -0.770889 1.460017 1.063061 3 6 0 0.449506 1.598586 -0.682739 4 1 0 0.577410 1.477122 -1.762235 5 6 0 1.637077 2.008966 0.096545 6 1 0 1.959602 3.048004 0.054213 7 6 0 2.241686 1.062707 0.826574 8 1 0 3.115472 1.226348 1.455190 9 6 0 -1.676330 0.323692 -0.535389 10 6 0 1.735202 -0.342004 0.789798 11 8 0 -1.661006 -0.381518 -1.518256 12 8 0 -2.681600 0.264435 0.405654 13 8 0 1.103684 -0.965408 1.606716 14 8 0 2.093395 -0.865994 -0.432562 15 6 0 1.620241 -2.198644 -0.765247 16 1 0 2.321604 -2.518280 -1.543098 17 1 0 1.652451 -2.854077 0.110792 18 1 0 0.598236 -2.103891 -1.152345 19 6 0 -3.651059 -0.806110 0.276788 20 1 0 -3.189109 -1.729169 0.641982 21 1 0 -4.466764 -0.475448 0.928619 22 1 0 -3.974799 -0.913336 -0.763806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100798 0.000000 3 C 1.338228 2.134569 0.000000 4 H 2.153558 3.130575 1.093812 0.000000 5 C 2.413814 2.652131 1.478519 2.204725 0.000000 6 H 3.175933 3.315880 2.219076 2.770849 1.088767 7 C 3.011095 3.047851 2.403560 3.105396 1.339367 8 H 4.036299 3.913077 3.437539 4.105663 2.155009 9 C 1.472465 2.160116 2.483192 2.813342 3.770697 10 C 2.965149 3.098782 2.754500 3.341044 2.453017 11 O 2.433648 3.293442 3.012169 2.919688 4.381706 12 O 2.291655 2.347854 3.573288 4.097744 4.667966 13 O 3.241240 3.113242 3.499088 4.194371 3.378169 14 O 3.478350 3.981374 2.973065 3.091348 2.958644 15 C 4.182928 4.737723 3.974467 3.948764 4.294992 16 H 5.024905 5.672956 4.603645 4.365028 4.863431 17 H 4.691747 5.038929 4.680062 4.839755 4.863089 18 H 3.742079 4.414066 3.735102 3.632638 4.422049 19 C 3.642738 3.748191 4.849525 5.220222 5.993457 20 H 3.958065 4.024426 5.105718 5.499748 6.128885 21 H 4.288530 4.174157 5.573850 6.041268 6.642405 22 H 4.032453 4.385805 5.088301 5.237725 6.385390 6 7 8 9 10 6 H 0.000000 7 C 2.148841 0.000000 8 H 2.572392 1.088779 0.000000 9 C 4.581431 4.213304 5.266741 0.000000 10 C 3.476146 1.493683 2.192628 3.719923 0.000000 11 O 5.229061 4.776507 5.851612 1.209787 4.106447 12 O 5.423332 5.005313 5.969326 1.378276 4.474761 13 O 4.387520 2.452941 2.978934 3.738833 1.206152 14 O 3.946420 2.308094 2.997690 3.954333 1.377327 15 C 5.321090 3.681915 4.347026 4.157210 2.424561 16 H 5.802237 4.294787 4.862324 5.007570 3.243832 17 H 5.910339 4.025014 4.538470 4.647209 2.603538 18 H 5.463618 4.079754 4.922013 3.383408 2.858122 19 C 6.810526 6.206383 7.162784 2.415708 5.430505 20 H 7.048126 6.109188 7.010288 2.808727 5.118097 21 H 7.380886 6.883287 7.788690 3.250918 6.204955 22 H 7.181817 6.714070 7.731374 2.620186 5.945101 11 12 13 14 15 11 O 0.000000 12 O 2.271630 0.000000 13 O 4.213062 4.157336 0.000000 14 O 3.938143 4.978057 2.268934 0.000000 15 C 3.825644 5.093487 2.722850 1.452760 0.000000 16 H 4.519684 6.047577 3.716997 2.003851 1.095047 17 H 4.443686 5.347529 2.471033 2.107638 1.094566 18 H 2.864374 4.335166 3.027217 2.070260 1.096958 19 C 2.713443 1.450009 4.939805 5.788395 5.550819 20 H 2.969494 2.070718 4.465660 5.459355 5.032946 21 H 3.724017 2.001931 5.632919 6.711261 6.549062 22 H 2.491117 2.104078 5.604737 6.077412 5.740774 16 17 18 19 20 16 H 0.000000 17 H 1.815455 0.000000 18 H 1.815048 1.808221 0.000000 19 C 6.474273 5.687614 4.667245 0.000000 20 H 5.980404 4.998829 4.207614 1.094898 0.000000 21 H 7.507628 6.616005 5.712834 1.095260 1.812837 22 H 6.544297 6.016423 4.741417 1.095052 1.805306 21 22 21 H 0.000000 22 H 1.816061 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3605113 0.6259078 0.5415388 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1722542944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000352 -0.000034 -0.000134 Rot= 1.000000 0.000011 0.000025 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213758308453 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=4.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.03D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.54D-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 -0.000274813 -0.000925202 0.000838579 2 1 0.000004381 -0.000155038 0.000081674 3 6 -0.000510361 -0.000494283 0.000697584 4 1 -0.000086769 -0.000003343 0.000049045 5 6 -0.000132609 -0.000139787 -0.000082765 6 1 -0.000064306 0.000002654 -0.000028138 7 6 0.001197206 0.000281098 -0.000738296 8 1 0.000142455 0.000064919 -0.000148690 9 6 -0.000762845 0.000054404 0.000011067 10 6 0.001596490 0.000130953 0.000095614 11 8 -0.001513136 0.001521834 -0.000981850 12 8 -0.001264063 -0.000425843 -0.000269735 13 8 0.002572924 0.000777613 0.000918254 14 8 0.001429722 -0.000724997 0.000310399 15 6 -0.000529517 -0.000073757 0.000629533 16 1 -0.000094226 -0.000089262 0.000055671 17 1 -0.000097617 0.000011339 0.000063528 18 1 -0.000030628 0.000089077 0.000066922 19 6 -0.001252441 0.000061434 -0.001209710 20 1 -0.000147581 -0.000015036 -0.000105394 21 1 -0.000128765 0.000006553 -0.000135134 22 1 -0.000053501 0.000044667 -0.000118158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572924 RMS 0.000674054 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002671678 at pt 71 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09877 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647972 1.229298 -0.002799 2 1 0 -0.770511 1.450534 1.068446 3 6 0 0.446846 1.596103 -0.679222 4 1 0 0.572053 1.477070 -1.759462 5 6 0 1.636327 2.008328 0.096006 6 1 0 1.955768 3.048378 0.052400 7 6 0 2.247755 1.064066 0.822810 8 1 0 3.124556 1.230347 1.446502 9 6 0 -1.680224 0.324011 -0.535221 10 6 0 1.743335 -0.341325 0.790271 11 8 0 -1.666824 -0.375686 -1.522093 12 8 0 -2.686385 0.262749 0.404705 13 8 0 1.113640 -0.962507 1.610318 14 8 0 2.098793 -0.868698 -0.431406 15 6 0 1.617674 -2.199094 -0.761953 16 1 0 2.316467 -2.523952 -1.539936 17 1 0 1.646673 -2.853600 0.114919 18 1 0 0.595997 -2.098742 -1.148440 19 6 0 -3.657557 -0.805694 0.270504 20 1 0 -3.198334 -1.730189 0.635474 21 1 0 -4.474801 -0.474871 0.920313 22 1 0 -3.978164 -0.910404 -0.771341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100694 0.000000 3 C 1.338179 2.134829 0.000000 4 H 2.153072 3.130534 1.093967 0.000000 5 C 2.415507 2.655116 1.478436 2.204014 0.000000 6 H 3.176722 3.319345 2.218382 2.768849 1.088875 7 C 3.015653 3.052806 2.404669 3.105910 1.339298 8 H 4.041342 3.919560 3.438402 4.105405 2.154976 9 C 1.472604 2.160643 2.482616 2.810883 3.772914 10 C 2.968866 3.099606 2.755707 3.343591 2.452412 11 O 2.433575 3.293835 3.010977 2.915753 4.383215 12 O 2.292467 2.349885 3.573496 4.095804 4.672064 13 O 3.241825 3.109086 3.497584 4.195268 3.375234 14 O 3.482816 3.982624 2.977513 3.097950 2.961303 15 C 4.178916 4.730071 3.972556 3.950004 4.294047 16 H 5.023701 5.668300 4.605558 4.370281 4.866257 17 H 4.685009 5.027679 4.676548 4.839712 4.861976 18 H 3.733068 4.402191 3.727504 3.627720 4.415762 19 C 3.643279 3.749975 4.849406 5.217410 5.997864 20 H 3.958573 4.024772 5.106857 5.498914 6.135266 21 H 4.289633 4.177427 5.574053 6.038378 6.647680 22 H 4.032265 4.387241 5.086431 5.232675 6.387002 6 7 8 9 10 6 H 0.000000 7 C 2.148554 0.000000 8 H 2.571930 1.088771 0.000000 9 C 4.581257 4.221486 5.275848 0.000000 10 C 3.475582 1.493526 2.192843 3.730999 0.000000 11 O 5.227468 4.784912 5.860820 1.209823 4.120363 12 O 5.425259 5.016239 5.982359 1.378251 4.487314 13 O 4.384460 2.452220 2.979803 3.750218 1.206176 14 O 3.949432 2.308857 2.997452 3.964126 1.377305 15 C 5.321038 3.681940 4.348451 4.158556 2.424149 16 H 5.806592 4.296646 4.864831 5.009379 3.243796 17 H 5.910397 4.026228 4.542672 4.646303 2.603261 18 H 5.457457 4.076454 4.920382 3.380377 2.857184 19 C 6.812552 6.218822 7.178125 2.415631 5.445680 20 H 7.052620 6.123956 7.028618 2.809791 5.135465 21 H 7.383683 6.897144 7.806079 3.250608 6.220929 22 H 7.180673 6.723237 7.742756 2.619172 5.958023 11 12 13 14 15 11 O 0.000000 12 O 2.271488 0.000000 13 O 4.229342 4.170724 0.000000 14 O 3.951269 4.987703 2.268912 0.000000 15 C 3.832826 5.093789 2.722291 1.452822 0.000000 16 H 4.525701 6.047798 3.716047 2.004018 1.095035 17 H 4.449621 5.345184 2.469124 2.107776 1.094589 18 H 2.868605 4.331620 3.028156 2.070155 1.096935 19 C 2.713177 1.450088 4.958226 5.799328 5.552980 20 H 2.972424 2.070543 4.486956 5.471742 5.036528 21 H 3.722892 2.002091 5.651953 6.722677 6.551428 22 H 2.488343 2.104297 5.621519 6.086600 5.742318 16 17 18 19 20 16 H 0.000000 17 H 1.815445 0.000000 18 H 1.814963 1.808261 0.000000 19 C 6.474494 5.687968 4.666701 0.000000 20 H 5.981263 5.000712 4.208935 1.094888 0.000000 21 H 7.508188 6.616604 5.712240 1.095255 1.812822 22 H 6.543444 6.016665 4.741024 1.095077 1.805356 21 22 21 H 0.000000 22 H 1.816047 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3621333 0.6236705 0.5399867 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0087690377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000348 -0.000029 -0.000140 Rot= 1.000000 0.000012 0.000028 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214024575552 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.53D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.68D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.53D-09 Max=2.54D-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 -0.000253342 -0.000913339 0.000816347 2 1 0.000007828 -0.000154722 0.000079241 3 6 -0.000506172 -0.000460723 0.000660552 4 1 -0.000087619 0.000002117 0.000046316 5 6 -0.000134945 -0.000135882 -0.000101061 6 1 -0.000060990 0.000001873 -0.000029578 7 6 0.001125593 0.000272899 -0.000725926 8 1 0.000134063 0.000063078 -0.000144662 9 6 -0.000730606 0.000046433 0.000023931 10 6 0.001528449 0.000124043 0.000092029 11 8 -0.001470377 0.001500500 -0.000941104 12 8 -0.001192574 -0.000446293 -0.000223898 13 8 0.002541156 0.000720230 0.000913850 14 8 0.001328204 -0.000683045 0.000284045 15 6 -0.000456813 -0.000090910 0.000631887 16 1 -0.000083519 -0.000086480 0.000058048 17 1 -0.000088055 0.000012117 0.000065234 18 1 -0.000024992 0.000078145 0.000063885 19 6 -0.001244931 0.000100455 -0.001208756 20 1 -0.000151321 -0.000013723 -0.000107021 21 1 -0.000127178 0.000012157 -0.000135529 22 1 -0.000051859 0.000051071 -0.000117832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541156 RMS 0.000653996 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002688259 at pt 71 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27594 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649254 1.224456 0.001514 2 1 0 -0.769915 1.440798 1.073866 3 6 0 0.444136 1.593720 -0.675794 4 1 0 0.566500 1.477347 -1.756802 5 6 0 1.635545 2.007690 0.095364 6 1 0 1.952020 3.048705 0.050454 7 6 0 2.253629 1.065426 0.819002 8 1 0 3.133380 1.234349 1.437806 9 6 0 -1.684064 0.324297 -0.534982 10 6 0 1.751352 -0.340660 0.790737 11 8 0 -1.672647 -0.369771 -1.525889 12 8 0 -2.691029 0.260939 0.403905 13 8 0 1.123756 -0.959745 1.614006 14 8 0 2.103949 -0.871318 -0.430324 15 6 0 1.615412 -2.199646 -0.758553 16 1 0 2.311821 -2.529602 -1.536512 17 1 0 1.641324 -2.853047 0.119270 18 1 0 0.594111 -2.094123 -1.144583 19 6 0 -3.664203 -0.805062 0.264050 20 1 0 -3.208043 -1.731186 0.628697 21 1 0 -4.482978 -0.473932 0.911761 22 1 0 -3.981549 -0.906995 -0.779095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100591 0.000000 3 C 1.338134 2.135091 0.000000 4 H 2.152600 3.130498 1.094117 0.000000 5 C 2.417141 2.658020 1.478348 2.203324 0.000000 6 H 3.177563 3.322901 2.217687 2.766768 1.088984 7 C 3.019985 3.057398 2.405780 3.106582 1.339232 8 H 4.046152 3.925657 3.439257 4.105294 2.154929 9 C 1.472734 2.161164 2.482035 2.808452 3.775043 10 C 2.972435 3.100087 2.757055 3.346487 2.451877 11 O 2.433486 3.294209 3.009772 2.911863 4.384623 12 O 2.293279 2.351934 3.573697 4.093873 4.676064 13 O 3.242596 3.104891 3.496463 4.196701 3.372517 14 O 3.486958 3.983411 2.981886 3.104758 2.963855 15 C 4.175031 4.722327 3.970939 3.951835 4.293164 16 H 5.022593 5.663501 4.607696 4.376107 4.869023 17 H 4.678317 5.016217 4.673234 4.840166 4.860799 18 H 3.724576 4.390644 3.720543 3.623669 4.409867 19 C 3.643870 3.751879 4.849321 5.214603 6.002280 20 H 3.959366 4.025435 5.108337 5.498405 6.141985 21 H 4.290748 4.180826 5.574224 6.035391 6.652915 22 H 4.031951 4.388643 5.084381 5.227403 6.388412 6 7 8 9 10 6 H 0.000000 7 C 2.148262 0.000000 8 H 2.571429 1.088767 0.000000 9 C 4.581074 4.229417 5.284681 0.000000 10 C 3.475066 1.493372 2.193024 3.741895 0.000000 11 O 5.225807 4.793116 5.869803 1.209859 4.134172 12 O 5.427198 5.026843 5.995016 1.378224 4.499589 13 O 4.381597 2.451523 2.980551 3.761750 1.206199 14 O 3.952317 2.309588 2.997244 3.973599 1.377284 15 C 5.320995 3.681942 4.349775 4.160145 2.423759 16 H 5.810803 4.298379 4.867120 5.011477 3.243714 17 H 5.910325 4.027279 4.546600 4.645618 2.602895 18 H 5.451671 4.073380 4.918877 3.377936 2.856450 19 C 6.814625 6.231167 7.193333 2.415545 5.460889 20 H 7.057477 6.138983 7.047176 2.810991 5.153195 21 H 7.386476 6.910869 7.823289 3.250255 6.236929 22 H 7.179342 6.732147 7.753851 2.618035 5.970867 11 12 13 14 15 11 O 0.000000 12 O 2.271343 0.000000 13 O 4.245808 4.184136 0.000000 14 O 3.964151 4.996974 2.268894 0.000000 15 C 3.840388 5.094233 2.721785 1.452879 0.000000 16 H 4.532215 6.048210 3.715066 2.004188 1.095024 17 H 4.455964 5.342958 2.467125 2.107919 1.094612 18 H 2.873496 4.328542 3.029382 2.070032 1.096910 19 C 2.712869 1.450167 4.977034 5.810174 5.555620 20 H 2.975421 2.070361 4.508929 5.484355 5.040796 21 H 3.721686 2.002258 5.671387 6.733997 6.554266 22 H 2.485425 2.104519 5.638604 6.095588 5.744330 16 17 18 19 20 16 H 0.000000 17 H 1.815433 0.000000 18 H 1.814877 1.808299 0.000000 19 C 6.475256 5.688921 4.666816 0.000000 20 H 5.982850 5.003443 4.211011 1.094877 0.000000 21 H 7.509269 6.617803 5.712303 1.095248 1.812809 22 H 6.543167 6.017547 4.741256 1.095103 1.805403 21 22 21 H 0.000000 22 H 1.816032 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3637268 0.6214445 0.5384399 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8450718265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000343 -0.000024 -0.000145 Rot= 1.000000 0.000013 0.000031 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214283272540 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.00D-07 Max=6.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.24D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.54D-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 -0.000232780 -0.000902774 0.000793870 2 1 0.000010990 -0.000154413 0.000076711 3 6 -0.000501098 -0.000429999 0.000626177 4 1 -0.000088170 0.000007079 0.000043898 5 6 -0.000137189 -0.000131767 -0.000116389 6 1 -0.000057970 0.000001214 -0.000030703 7 6 0.001058470 0.000264966 -0.000712496 8 1 0.000126181 0.000061260 -0.000140625 9 6 -0.000700230 0.000038371 0.000034593 10 6 0.001463706 0.000117863 0.000088509 11 8 -0.001431210 0.001479285 -0.000903571 12 8 -0.001125309 -0.000464675 -0.000182485 13 8 0.002508901 0.000666981 0.000907806 14 8 0.001231164 -0.000641457 0.000258245 15 6 -0.000387033 -0.000108288 0.000633910 16 1 -0.000073220 -0.000083914 0.000060250 17 1 -0.000078763 0.000012753 0.000066827 18 1 -0.000019746 0.000067530 0.000061046 19 6 -0.001236323 0.000137718 -0.001204667 20 1 -0.000154582 -0.000012259 -0.000108443 21 1 -0.000125345 0.000017495 -0.000135393 22 1 -0.000050443 0.000057031 -0.000117068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508901 RMS 0.000635197 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002722541 at pt 71 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45312 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650463 1.219533 0.005825 2 1 0 -0.769108 1.430813 1.079307 3 6 0 0.441382 1.591432 -0.672452 4 1 0 0.560770 1.477942 -1.754246 5 6 0 1.634731 2.007055 0.094631 6 1 0 1.948353 3.048989 0.048391 7 6 0 2.259311 1.066787 0.815163 8 1 0 3.141943 1.238348 1.429120 9 6 0 -1.687849 0.324550 -0.534679 10 6 0 1.759249 -0.340007 0.791194 11 8 0 -1.678480 -0.363778 -1.529647 12 8 0 -2.695531 0.259009 0.403245 13 8 0 1.134021 -0.957119 1.617772 14 8 0 2.108858 -0.873847 -0.429318 15 6 0 1.613460 -2.200306 -0.755048 16 1 0 2.307677 -2.535229 -1.532830 17 1 0 1.636422 -2.852425 0.123839 18 1 0 0.592574 -2.090054 -1.140774 19 6 0 -3.670989 -0.804213 0.257446 20 1 0 -3.218211 -1.732152 0.621660 21 1 0 -4.491272 -0.472627 0.903000 22 1 0 -3.984961 -0.903118 -0.787040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100490 0.000000 3 C 1.338094 2.135356 0.000000 4 H 2.152141 3.130466 1.094263 0.000000 5 C 2.418717 2.660843 1.478256 2.202657 0.000000 6 H 3.178454 3.326541 2.216991 2.764611 1.089093 7 C 3.024094 3.061635 2.406889 3.107402 1.339168 8 H 4.050737 3.931379 3.440103 4.105323 2.154869 9 C 1.472857 2.161678 2.481450 2.806055 3.777087 10 C 2.975850 3.100227 2.758531 3.349709 2.451409 11 O 2.433386 3.294565 3.008562 2.908027 4.385943 12 O 2.294090 2.353994 3.573891 4.091951 4.679965 13 O 3.243543 3.100656 3.495710 4.198648 3.370014 14 O 3.490765 3.983729 2.986167 3.111739 2.966296 15 C 4.171280 4.714501 3.969618 3.954246 4.292353 16 H 5.021583 5.658565 4.610059 4.382494 4.871738 17 H 4.671682 5.004561 4.670125 4.841106 4.859568 18 H 3.716610 4.379434 3.714232 3.620491 4.404386 19 C 3.644507 3.753892 4.849270 5.211806 6.006696 20 H 3.960432 4.026400 5.110142 5.498212 6.149022 21 H 4.291869 4.184336 5.574358 6.032314 6.658093 22 H 4.031520 4.390010 5.082167 5.221935 6.389631 6 7 8 9 10 6 H 0.000000 7 C 2.147966 0.000000 8 H 2.570893 1.088768 0.000000 9 C 4.580885 4.237105 5.293243 0.000000 10 C 3.474595 1.493220 2.193171 3.752607 0.000000 11 O 5.224089 4.801130 5.878571 1.209894 4.147873 12 O 5.429140 5.037126 6.007298 1.378195 4.511584 13 O 4.378926 2.450848 2.981177 3.773417 1.206221 14 O 3.955074 2.310287 2.997069 3.982742 1.377265 15 C 5.320974 3.681926 4.350999 4.161983 2.423392 16 H 5.814883 4.299992 4.869192 5.013868 3.243587 17 H 5.910134 4.028168 4.550250 4.645169 2.602440 18 H 5.446284 4.070546 4.917510 3.376090 2.855922 19 C 6.816735 6.243408 7.208392 2.415453 5.476117 20 H 7.062672 6.154246 7.065934 2.812321 5.171258 21 H 7.389243 6.924441 7.840294 3.249861 6.252927 22 H 7.177834 6.740809 7.764664 2.616788 5.983633 11 12 13 14 15 11 O 0.000000 12 O 2.271196 0.000000 13 O 4.262449 4.197561 0.000000 14 O 3.976786 5.005864 2.268880 0.000000 15 C 3.848339 5.094829 2.721333 1.452933 0.000000 16 H 4.539236 6.048822 3.714054 2.004360 1.095014 17 H 4.462730 5.340872 2.465041 2.108068 1.094637 18 H 2.879051 4.325936 3.030888 2.069891 1.096882 19 C 2.712522 1.450247 4.996198 5.820921 5.558743 20 H 2.978480 2.070175 4.531539 5.497172 5.045745 21 H 3.720406 2.002432 5.691183 6.745203 6.557572 22 H 2.482379 2.104744 5.655972 6.104379 5.746828 16 17 18 19 20 16 H 0.000000 17 H 1.815420 0.000000 18 H 1.814792 1.808335 0.000000 19 C 6.476570 5.690487 4.667587 0.000000 20 H 5.985165 5.007025 4.213828 1.094866 0.000000 21 H 7.510879 6.619605 5.713017 1.095241 1.812799 22 H 6.543492 6.019090 4.742127 1.095131 1.805447 21 22 21 H 0.000000 22 H 1.816015 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3652906 0.6192310 0.5368993 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6812526263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000337 -0.000020 -0.000150 Rot= 1.000000 0.000014 0.000033 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) = -0.214534892211 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=6.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.53D-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 -0.000213178 -0.000893365 0.000771176 2 1 0.000013889 -0.000154113 0.000074096 3 6 -0.000495343 -0.000401862 0.000594194 4 1 -0.000088466 0.000011599 0.000041760 5 6 -0.000139438 -0.000127526 -0.000129073 6 1 -0.000055233 0.000000663 -0.000031541 7 6 0.000995491 0.000257351 -0.000698146 8 1 0.000118773 0.000059484 -0.000136583 9 6 -0.000671648 0.000030342 0.000043213 10 6 0.001402194 0.000112267 0.000085102 11 8 -0.001395330 0.001458346 -0.000869058 12 8 -0.001062142 -0.000481063 -0.000145277 13 8 0.002476330 0.000617486 0.000900227 14 8 0.001138933 -0.000600628 0.000233305 15 6 -0.000320313 -0.000125664 0.000635589 16 1 -0.000063367 -0.000081530 0.000062274 17 1 -0.000069769 0.000013257 0.000068289 18 1 -0.000014865 0.000057287 0.000058423 19 6 -0.001226627 0.000173209 -0.001197639 20 1 -0.000157372 -0.000010657 -0.000109668 21 1 -0.000123284 0.000022560 -0.000134756 22 1 -0.000049235 0.000062559 -0.000115906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476330 RMS 0.000617590 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002777882 at pt 71 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.63030 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651601 1.214525 0.010125 2 1 0 -0.768098 1.420583 1.084755 3 6 0 0.438590 1.589236 -0.669195 4 1 0 0.554880 1.478843 -1.751789 5 6 0 1.633884 2.006423 0.093816 6 1 0 1.944760 3.049234 0.046226 7 6 0 2.264800 1.068147 0.811300 8 1 0 3.150245 1.242340 1.420459 9 6 0 -1.691579 0.324766 -0.534322 10 6 0 1.767022 -0.339366 0.791641 11 8 0 -1.684325 -0.357714 -1.533371 12 8 0 -2.699892 0.256966 0.402719 13 8 0 1.144424 -0.954626 1.621608 14 8 0 2.113517 -0.876278 -0.428390 15 6 0 1.611823 -2.201079 -0.751442 16 1 0 2.304041 -2.540835 -1.528896 17 1 0 1.631982 -2.851741 0.128624 18 1 0 0.591380 -2.086546 -1.137008 19 6 0 -3.677903 -0.803146 0.250712 20 1 0 -3.228814 -1.733077 0.614377 21 1 0 -4.499658 -0.470959 0.894066 22 1 0 -3.988410 -0.898781 -0.795145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100391 0.000000 3 C 1.338058 2.135621 0.000000 4 H 2.151697 3.130438 1.094404 0.000000 5 C 2.420237 2.663585 1.478160 2.202010 0.000000 6 H 3.179394 3.330261 2.216297 2.762382 1.089203 7 C 3.027987 3.065528 2.407996 3.108364 1.339105 8 H 4.055101 3.936734 3.440939 4.105485 2.154798 9 C 1.472973 2.162185 2.480866 2.803693 3.779052 10 C 2.979108 3.100028 2.760123 3.353239 2.451002 11 O 2.433277 3.294904 3.007355 2.904253 4.387185 12 O 2.294896 2.356057 3.574075 4.090040 4.683763 13 O 3.244657 3.096380 3.495313 4.201088 3.367720 14 O 3.494228 3.983577 2.990339 3.118867 2.968622 15 C 4.167664 4.706599 3.968592 3.957227 4.291622 16 H 5.020670 5.653498 4.612643 4.389426 4.874409 17 H 4.665117 4.992727 4.667224 4.842526 4.858290 18 H 3.709176 4.368566 3.708580 3.618188 4.399335 19 C 3.645186 3.756003 4.849250 5.209023 6.011104 20 H 3.961756 4.027648 5.112257 5.498319 6.156353 21 H 4.292990 4.187940 5.574449 6.029148 6.663195 22 H 4.030982 4.391342 5.079805 5.216296 6.390669 6 7 8 9 10 6 H 0.000000 7 C 2.147667 0.000000 8 H 2.570326 1.088774 0.000000 9 C 4.580690 4.244556 5.301544 0.000000 10 C 3.474168 1.493071 2.193287 3.763134 0.000000 11 O 5.222325 4.808966 5.887134 1.209929 4.161469 12 O 5.431081 5.047091 6.019207 1.378165 4.523295 13 O 4.376445 2.450195 2.981684 3.785207 1.206242 14 O 3.957700 2.310954 2.996930 3.991552 1.377247 15 C 5.320988 3.681899 4.352129 4.164072 2.423050 16 H 5.818846 4.301489 4.871054 5.016555 3.243416 17 H 5.909834 4.028899 4.553621 4.644971 2.601895 18 H 5.441317 4.067964 4.916291 3.374842 2.855602 19 C 6.818869 6.255535 7.223290 2.415356 5.491348 20 H 7.068179 6.169719 7.084861 2.813773 5.189628 21 H 7.391963 6.937838 7.857067 3.249428 6.268899 22 H 7.176157 6.749230 7.775197 2.615440 5.996318 11 12 13 14 15 11 O 0.000000 12 O 2.271046 0.000000 13 O 4.279254 4.210987 0.000000 14 O 3.989173 5.014369 2.268870 0.000000 15 C 3.856683 5.095582 2.720933 1.452982 0.000000 16 H 4.546769 6.049643 3.713010 2.004535 1.095004 17 H 4.469932 5.338944 2.462876 2.108221 1.094662 18 H 2.885273 4.323804 3.032666 2.069732 1.096851 19 C 2.712141 1.450327 5.015689 5.831558 5.562349 20 H 2.981592 2.069983 4.554745 5.510170 5.051362 21 H 3.719056 2.002612 5.711297 6.756276 6.561343 22 H 2.479221 2.104972 5.673605 6.112980 5.749825 16 17 18 19 20 16 H 0.000000 17 H 1.815406 0.000000 18 H 1.814707 1.808370 0.000000 19 C 6.478442 5.692673 4.669010 0.000000 20 H 5.988203 5.011457 4.217366 1.094854 0.000000 21 H 7.513019 6.622012 5.714373 1.095233 1.812792 22 H 6.544438 6.021312 4.743641 1.095161 1.805488 21 22 21 H 0.000000 22 H 1.815996 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3668232 0.6170309 0.5353660 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5173957801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000331 -0.000016 -0.000153 Rot= 1.000000 0.000015 0.000035 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) = -0.214779896000 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=3.91D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.67D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.23D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-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 -0.000194556 -0.000884951 0.000748299 2 1 0.000016541 -0.000153818 0.000071408 3 6 -0.000489095 -0.000376077 0.000564383 4 1 -0.000088543 0.000015717 0.000039871 5 6 -0.000141743 -0.000123222 -0.000139404 6 1 -0.000052759 0.000000204 -0.000032123 7 6 0.000936316 0.000250043 -0.000683016 8 1 0.000111803 0.000057761 -0.000132548 9 6 -0.000644817 0.000022434 0.000049935 10 6 0.001343843 0.000107164 0.000081863 11 8 -0.001362457 0.001437808 -0.000837376 12 8 -0.001002923 -0.000495542 -0.000112042 13 8 0.002443584 0.000571418 0.000891233 14 8 0.001051756 -0.000560904 0.000209462 15 6 -0.000256734 -0.000142829 0.000636914 16 1 -0.000053987 -0.000079298 0.000064114 17 1 -0.000061096 0.000013636 0.000069610 18 1 -0.000010324 0.000047459 0.000056028 19 6 -0.001215869 0.000206920 -0.001187877 20 1 -0.000159702 -0.000008933 -0.000110701 21 1 -0.000121018 0.000027342 -0.000133646 22 1 -0.000048220 0.000067666 -0.000114388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443584 RMS 0.000601104 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002855768 at pt 71 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.80748 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652665 1.209433 0.014403 2 1 0 -0.766891 1.410113 1.090196 3 6 0 0.435766 1.587127 -0.666021 4 1 0 0.548844 1.480038 -1.749424 5 6 0 1.633004 2.005798 0.092929 6 1 0 1.941233 3.049446 0.043975 7 6 0 2.270099 1.069505 0.807426 8 1 0 3.158283 1.246321 1.411839 9 6 0 -1.695255 0.324944 -0.533919 10 6 0 1.774670 -0.338734 0.792079 11 8 0 -1.690185 -0.351582 -1.537063 12 8 0 -2.704114 0.254816 0.402316 13 8 0 1.154950 -0.952264 1.625504 14 8 0 2.117928 -0.878608 -0.427541 15 6 0 1.610501 -2.201967 -0.747738 16 1 0 2.300915 -2.546419 -1.524717 17 1 0 1.628013 -2.851003 0.133618 18 1 0 0.590522 -2.083608 -1.133283 19 6 0 -3.684933 -0.801861 0.243867 20 1 0 -3.239824 -1.733952 0.606862 21 1 0 -4.508113 -0.468929 0.884996 22 1 0 -3.991903 -0.893997 -0.803380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100295 0.000000 3 C 1.338025 2.135887 0.000000 4 H 2.151265 3.130414 1.094540 0.000000 5 C 2.421703 2.666247 1.478062 2.201384 0.000000 6 H 3.180382 3.334055 2.215604 2.760085 1.089313 7 C 3.031668 3.069084 2.409098 3.109459 1.339044 8 H 4.059250 3.941734 3.441765 4.105774 2.154717 9 C 1.473082 2.162683 2.480283 2.801370 3.780940 10 C 2.982207 3.099495 2.761822 3.357056 2.450655 11 O 2.433160 3.295228 3.006156 2.900549 4.388360 12 O 2.295695 2.358119 3.574247 4.088141 4.687457 13 O 3.245929 3.092063 3.495257 4.203999 3.365629 14 O 3.497344 3.982957 2.994393 3.126117 2.970831 15 C 4.164184 4.698629 3.967860 3.960764 4.290981 16 H 5.019856 5.648304 4.615446 4.396885 4.877045 17 H 4.658631 4.980734 4.664533 4.844416 4.856974 18 H 3.702272 4.358040 3.703590 3.616759 4.394725 19 C 3.645903 3.758200 4.849259 5.206260 6.015495 20 H 3.963321 4.029163 5.114661 5.498711 6.163952 21 H 4.294102 4.191617 5.574492 6.025900 6.668206 22 H 4.030347 4.392636 5.077312 5.210512 6.391538 6 7 8 9 10 6 H 0.000000 7 C 2.147365 0.000000 8 H 2.569732 1.088784 0.000000 9 C 4.580492 4.251777 5.309589 0.000000 10 C 3.473783 1.492924 2.193373 3.773476 0.000000 11 O 5.220524 4.816634 5.895503 1.209964 4.174960 12 O 5.433012 5.056741 6.030748 1.378134 4.534725 13 O 4.374147 2.449563 2.982075 3.797110 1.206263 14 O 3.960196 2.311589 2.996828 4.000027 1.377230 15 C 5.321046 3.681866 4.353170 4.166416 2.422731 16 H 5.822703 4.302877 4.872711 5.019540 3.243201 17 H 5.909436 4.029476 4.556713 4.645036 2.601264 18 H 5.436782 4.065643 4.915228 3.374187 2.855488 19 C 6.821016 6.267536 7.238011 2.415256 5.506568 20 H 7.073973 6.185374 7.103928 2.815338 5.208272 21 H 7.394616 6.951040 7.873581 3.248959 6.284820 22 H 7.174319 6.757418 7.785455 2.614005 6.008925 11 12 13 14 15 11 O 0.000000 12 O 2.270895 0.000000 13 O 4.296213 4.224407 0.000000 14 O 4.001315 5.022490 2.268865 0.000000 15 C 3.865422 5.096500 2.720582 1.453027 0.000000 16 H 4.554815 6.050677 3.711935 2.004713 1.094995 17 H 4.477580 5.337194 2.460635 2.108378 1.094689 18 H 2.892158 4.322143 3.034703 2.069557 1.096819 19 C 2.711730 1.450406 5.035476 5.842078 5.566435 20 H 2.984751 2.069787 4.578506 5.523325 5.057632 21 H 3.717642 2.002798 5.731689 6.767202 6.565568 22 H 2.475967 2.105201 5.691483 6.121400 5.753331 16 17 18 19 20 16 H 0.000000 17 H 1.815391 0.000000 18 H 1.814624 1.808403 0.000000 19 C 6.480875 5.695484 4.671074 0.000000 20 H 5.991955 5.016733 4.221601 1.094842 0.000000 21 H 7.515687 6.625020 5.716356 1.095225 1.812787 22 H 6.546021 6.024226 4.745802 1.095192 1.805527 21 22 21 H 0.000000 22 H 1.815976 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3683237 0.6148453 0.5338406 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3535779386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000324 -0.000012 -0.000155 Rot= 1.000000 0.000016 0.000037 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) = -0.215018713139 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-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 -0.000176939 -0.000877381 0.000725280 2 1 0.000018961 -0.000153526 0.000068659 3 6 -0.000482496 -0.000352431 0.000536542 4 1 -0.000088439 0.000019473 0.000038205 5 6 -0.000144152 -0.000118925 -0.000147649 6 1 -0.000050529 -0.000000176 -0.000032477 7 6 0.000880669 0.000243044 -0.000667230 8 1 0.000105239 0.000056103 -0.000128526 9 6 -0.000619686 0.000014736 0.000054889 10 6 0.001288560 0.000102464 0.000078817 11 8 -0.001332322 0.001417765 -0.000808328 12 8 -0.000947492 -0.000508191 -0.000082534 13 8 0.002410771 0.000528500 0.000880955 14 8 0.000969773 -0.000522584 0.000186906 15 6 -0.000196342 -0.000159599 0.000637869 16 1 -0.000045097 -0.000077189 0.000065764 17 1 -0.000052759 0.000013900 0.000070779 18 1 -0.000006093 0.000038082 0.000053867 19 6 -0.001204089 0.000238837 -0.001175593 20 1 -0.000161588 -0.000007107 -0.000111548 21 1 -0.000118571 0.000031837 -0.000132096 22 1 -0.000047379 0.000072368 -0.000112551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410771 RMS 0.000585667 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.002955786 at pt 71 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.98466 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653658 1.204256 0.018653 2 1 0 -0.765495 1.399406 1.095616 3 6 0 0.432915 1.585101 -0.662928 4 1 0 0.542679 1.481517 -1.747146 5 6 0 1.632089 2.005180 0.091980 6 1 0 1.937766 3.049627 0.041650 7 6 0 2.275207 1.070862 0.803548 8 1 0 3.166057 1.250288 1.403274 9 6 0 -1.698877 0.325084 -0.533478 10 6 0 1.782191 -0.338111 0.792507 11 8 0 -1.696062 -0.345389 -1.540727 12 8 0 -2.708199 0.252563 0.402029 13 8 0 1.165591 -0.950030 1.629452 14 8 0 2.122094 -0.880832 -0.426770 15 6 0 1.609495 -2.202972 -0.743939 16 1 0 2.298297 -2.551979 -1.520304 17 1 0 1.624524 -2.850218 0.138812 18 1 0 0.589991 -2.081241 -1.129591 19 6 0 -3.692068 -0.800361 0.236931 20 1 0 -3.251214 -1.734767 0.599127 21 1 0 -4.516613 -0.466544 0.875828 22 1 0 -3.995450 -0.888778 -0.811714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100200 0.000000 3 C 1.337996 2.136152 0.000000 4 H 2.150846 3.130392 1.094672 0.000000 5 C 2.423116 2.668830 1.477961 2.200778 0.000000 6 H 3.181415 3.337917 2.214914 2.757722 1.089423 7 C 3.035145 3.072314 2.410194 3.110681 1.338985 8 H 4.063191 3.946390 3.442580 4.106182 2.154626 9 C 1.473185 2.163173 2.479705 2.799089 3.782757 10 C 2.985148 3.098636 2.763618 3.361143 2.450364 11 O 2.433037 3.295538 3.004973 2.896921 4.389475 12 O 2.296483 2.360172 3.574407 4.086256 4.691044 13 O 3.247351 3.087705 3.495527 4.207358 3.363734 14 O 3.500113 3.981873 2.998320 3.133471 2.972923 15 C 4.160843 4.690594 3.967418 3.964844 4.290433 16 H 5.019136 5.642987 4.618460 4.404855 4.879651 17 H 4.652237 4.968598 4.662057 4.846768 4.855630 18 H 3.695892 4.347849 3.699258 3.616194 4.390563 19 C 3.646652 3.760472 4.849295 5.203519 6.019860 20 H 3.965111 4.030923 5.117334 5.499373 6.171794 21 H 4.295201 4.195351 5.574482 6.022572 6.673108 22 H 4.029624 4.393893 5.074704 5.204608 6.392248 6 7 8 9 10 6 H 0.000000 7 C 2.147060 0.000000 8 H 2.569113 1.088797 0.000000 9 C 4.580292 4.258775 5.317386 0.000000 10 C 3.473437 1.492780 2.193430 3.783635 0.000000 11 O 5.218693 4.824145 5.903688 1.209997 4.188351 12 O 5.434926 5.066080 6.041923 1.378101 4.545874 13 O 4.372028 2.448953 2.982352 3.809115 1.206283 14 O 3.962563 2.312193 2.996764 4.008171 1.377213 15 C 5.321157 3.681831 4.354126 4.169015 2.422436 16 H 5.826464 4.304161 4.874172 5.022819 3.242942 17 H 5.908954 4.029904 4.559532 4.645375 2.600549 18 H 5.432689 4.063586 4.914327 3.374117 2.855574 19 C 6.823164 6.279403 7.252544 2.415154 5.521762 20 H 7.080022 6.201183 7.123101 2.817007 5.227160 21 H 7.397183 6.964027 7.889812 3.248455 6.300665 22 H 7.172329 6.765382 7.795444 2.612494 6.021452 11 12 13 14 15 11 O 0.000000 12 O 2.270742 0.000000 13 O 4.313315 4.237811 0.000000 14 O 4.013218 5.030231 2.268863 0.000000 15 C 3.874558 5.097586 2.720276 1.453069 0.000000 16 H 4.563372 6.051927 3.710826 2.004893 1.094987 17 H 4.485679 5.335637 2.458321 2.108540 1.094716 18 H 2.899699 4.320944 3.036984 2.069367 1.096784 19 C 2.711293 1.450485 5.055528 5.852474 5.570997 20 H 2.987950 2.069588 4.602775 5.536615 5.064537 21 H 3.716171 2.002989 5.752317 6.777967 6.570239 22 H 2.472633 2.105432 5.709587 6.129648 5.757353 16 17 18 19 20 16 H 0.000000 17 H 1.815374 0.000000 18 H 1.814541 1.808434 0.000000 19 C 6.483866 5.698920 4.673764 0.000000 20 H 5.996407 5.022842 4.226508 1.094830 0.000000 21 H 7.518876 6.628624 5.718948 1.095216 1.812785 22 H 6.548251 6.027840 4.748608 1.095224 1.805563 21 22 21 H 0.000000 22 H 1.815954 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3697908 0.6126747 0.5323238 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1898666436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000317 -0.000008 -0.000157 Rot= 1.000000 0.000017 0.000039 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) = -0.215251740115 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=6.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.22D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-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 -0.000160355 -0.000870514 0.000702144 2 1 0.000021160 -0.000153228 0.000065857 3 6 -0.000475673 -0.000330742 0.000510493 4 1 -0.000088178 0.000022899 0.000036737 5 6 -0.000146683 -0.000114691 -0.000154042 6 1 -0.000048526 -0.000000489 -0.000032631 7 6 0.000828291 0.000236351 -0.000650926 8 1 0.000099054 0.000054511 -0.000124530 9 6 -0.000596177 0.000007323 0.000058220 10 6 0.001236261 0.000098092 0.000075959 11 8 -0.001304680 0.001398295 -0.000781715 12 8 -0.000895685 -0.000519105 -0.000056511 13 8 0.002377957 0.000488475 0.000869546 14 8 0.000893038 -0.000485900 0.000165796 15 6 -0.000139129 -0.000175815 0.000638440 16 1 -0.000036708 -0.000075178 0.000067224 17 1 -0.000044769 0.000014058 0.000071787 18 1 -0.000002147 0.000029181 0.000051940 19 6 -0.001191340 0.000268956 -0.001160995 20 1 -0.000163047 -0.000005196 -0.000112218 21 1 -0.000115965 0.000036040 -0.000130141 22 1 -0.000046700 0.000076677 -0.000110435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377957 RMS 0.000571202 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003076589 at pt 71 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.16184 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654579 1.198994 0.022863 2 1 0 -0.763918 1.388469 1.101002 3 6 0 0.430041 1.583154 -0.659915 4 1 0 0.536396 1.483269 -1.744949 5 6 0 1.631138 2.004569 0.090978 6 1 0 1.934351 3.049782 0.039268 7 6 0 2.280127 1.072215 0.799676 8 1 0 3.173568 1.254238 1.394779 9 6 0 -1.702446 0.325185 -0.533007 10 6 0 1.789584 -0.337498 0.792925 11 8 0 -1.701958 -0.339136 -1.544367 12 8 0 -2.712149 0.250215 0.401848 13 8 0 1.176333 -0.947922 1.633443 14 8 0 2.126020 -0.882950 -0.426076 15 6 0 1.608803 -2.204096 -0.740049 16 1 0 2.296182 -2.557514 -1.515668 17 1 0 1.621519 -2.849394 0.144198 18 1 0 0.589777 -2.079443 -1.125928 19 6 0 -3.699297 -0.798648 0.229926 20 1 0 -3.262952 -1.735515 0.591187 21 1 0 -4.525135 -0.463810 0.866598 22 1 0 -3.999056 -0.883138 -0.820118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100109 0.000000 3 C 1.337971 2.136415 0.000000 4 H 2.150440 3.130374 1.094800 0.000000 5 C 2.424478 2.671334 1.477858 2.200191 0.000000 6 H 3.182490 3.341840 2.214227 2.755298 1.089532 7 C 3.038423 3.075228 2.411283 3.112022 1.338926 8 H 4.066930 3.950711 3.443384 4.106704 2.154527 9 C 1.473282 2.163653 2.479132 2.796851 3.784505 10 C 2.987932 3.097458 2.765503 3.365483 2.450125 11 O 2.432911 3.295833 3.003811 2.893376 4.390540 12 O 2.297260 2.362211 3.574552 4.084385 4.694523 13 O 3.248916 3.083308 3.496110 4.211144 3.362031 14 O 3.502537 3.980333 3.002115 3.140910 2.974898 15 C 4.157638 4.682499 3.967262 3.969451 4.289984 16 H 5.018508 5.637549 4.621680 4.413314 4.882233 17 H 4.645944 4.956337 4.659797 4.849571 4.854265 18 H 3.690026 4.337986 3.695579 3.616483 4.386849 19 C 3.647431 3.762805 4.849353 5.200805 6.024190 20 H 3.967108 4.032909 5.120256 5.500286 6.179851 21 H 4.296278 4.199123 5.574412 6.019169 6.677888 22 H 4.028823 4.395113 5.071998 5.198607 6.392811 6 7 8 9 10 6 H 0.000000 7 C 2.146753 0.000000 8 H 2.568472 1.088814 0.000000 9 C 4.580090 4.265559 5.324943 0.000000 10 C 3.473128 1.492638 2.193459 3.793616 0.000000 11 O 5.216839 4.831507 5.911698 1.210029 4.201643 12 O 5.436819 5.075113 6.052738 1.378069 4.556748 13 O 4.370082 2.448363 2.982518 3.821214 1.206302 14 O 3.964802 2.312766 2.996738 4.015990 1.377197 15 C 5.321329 3.681799 4.355003 4.171870 2.422165 16 H 5.830138 4.305347 4.875445 5.026391 3.242641 17 H 5.908397 4.030191 4.562084 4.645999 2.599754 18 H 5.429043 4.061796 4.913590 3.374623 2.855855 19 C 6.825302 6.291125 7.266876 2.415052 5.536916 20 H 7.086299 6.217117 7.142351 2.818771 5.246263 21 H 7.399646 6.976779 7.905738 3.247919 6.316412 22 H 7.170196 6.773129 7.805170 2.610918 6.033903 11 12 13 14 15 11 O 0.000000 12 O 2.270588 0.000000 13 O 4.330549 4.251194 0.000000 14 O 4.024888 5.037598 2.268864 0.000000 15 C 3.884088 5.098843 2.720013 1.453107 0.000000 16 H 4.572434 6.053395 3.709683 2.005077 1.094979 17 H 4.494235 5.334289 2.455940 2.108705 1.094744 18 H 2.907888 4.320199 3.039493 2.069162 1.096747 19 C 2.710835 1.450562 5.075816 5.862743 5.576025 20 H 2.991181 2.069385 4.627510 5.550019 5.072057 21 H 3.714650 2.003183 5.773140 6.788560 6.575341 22 H 2.469237 2.105663 5.727897 6.137737 5.761894 16 17 18 19 20 16 H 0.000000 17 H 1.815357 0.000000 18 H 1.814460 1.808463 0.000000 19 C 6.487409 5.702980 4.677064 0.000000 20 H 6.001541 5.029770 4.232056 1.094817 0.000000 21 H 7.522576 6.632814 5.722129 1.095206 1.812785 22 H 6.551133 6.032158 4.752058 1.095256 1.805596 21 22 21 H 0.000000 22 H 1.815931 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3712238 0.6105199 0.5308162 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0263197243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000309 -0.000005 -0.000157 Rot= 1.000000 0.000018 0.000041 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) = -0.215479340637 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.50D-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 -0.000144798 -0.000864202 0.000678935 2 1 0.000023150 -0.000152913 0.000063014 3 6 -0.000468731 -0.000310837 0.000486082 4 1 -0.000087786 0.000026017 0.000035449 5 6 -0.000149351 -0.000110563 -0.000158807 6 1 -0.000046729 -0.000000746 -0.000032604 7 6 0.000778956 0.000229926 -0.000634221 8 1 0.000093223 0.000052993 -0.000120570 9 6 -0.000574244 0.000000250 0.000060073 10 6 0.001186828 0.000093989 0.000073343 11 8 -0.001279299 0.001379445 -0.000757351 12 8 -0.000847315 -0.000528376 -0.000033740 13 8 0.002345208 0.000451150 0.000857117 14 8 0.000821535 -0.000451046 0.000146218 15 6 -0.000085063 -0.000191347 0.000638602 16 1 -0.000028821 -0.000073243 0.000068493 17 1 -0.000037132 0.000014117 0.000072632 18 1 0.000001538 0.000020772 0.000050245 19 6 -0.001177687 0.000297280 -0.001144302 20 1 -0.000164095 -0.000003221 -0.000112713 21 1 -0.000113224 0.000039946 -0.000127814 22 1 -0.000046164 0.000080611 -0.000108079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345208 RMS 0.000557633 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003214856 at pt 71 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.33902 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655432 1.193649 0.027027 2 1 0 -0.762170 1.377309 1.106341 3 6 0 0.427148 1.581283 -0.656980 4 1 0 0.530010 1.485282 -1.742826 5 6 0 1.630152 2.003967 0.089931 6 1 0 1.930982 3.049912 0.036839 7 6 0 2.284862 1.073565 0.795819 8 1 0 3.180816 1.258170 1.386367 9 6 0 -1.705965 0.325247 -0.532515 10 6 0 1.796850 -0.336892 0.793334 11 8 0 -1.707876 -0.332829 -1.547985 12 8 0 -2.715968 0.247778 0.401763 13 8 0 1.187166 -0.945935 1.637468 14 8 0 2.129713 -0.884961 -0.425455 15 6 0 1.608421 -2.205337 -0.736072 16 1 0 2.294562 -2.563020 -1.510821 17 1 0 1.618999 -2.848540 0.149765 18 1 0 0.589870 -2.078206 -1.122286 19 6 0 -3.706606 -0.796725 0.222869 20 1 0 -3.275009 -1.736186 0.583055 21 1 0 -4.533656 -0.460737 0.857342 22 1 0 -4.002728 -0.877093 -0.828565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100019 0.000000 3 C 1.337948 2.136676 0.000000 4 H 2.150047 3.130357 1.094923 0.000000 5 C 2.425791 2.673760 1.477753 2.199623 0.000000 6 H 3.183606 3.345819 2.213543 2.752816 1.089642 7 C 3.041510 3.077838 2.412364 3.113475 1.338869 8 H 4.070475 3.954712 3.444177 4.107335 2.154419 9 C 1.473374 2.164124 2.478567 2.794659 3.786188 10 C 2.990563 3.095971 2.767470 3.370061 2.449936 11 O 2.432784 3.296116 3.002673 2.889918 4.391562 12 O 2.298023 2.364233 3.574682 4.082530 4.697893 13 O 3.250616 3.078874 3.496992 4.215336 3.360511 14 O 3.504624 3.978347 3.005776 3.148423 2.976758 15 C 4.154570 4.674349 3.967387 3.974568 4.289638 16 H 5.017968 5.631992 4.625098 4.422242 4.884795 17 H 4.639762 4.943966 4.657755 4.852815 4.852889 18 H 3.684662 4.328438 3.692540 3.617610 4.383583 19 C 3.648234 3.765189 4.849431 5.198118 6.028477 20 H 3.969293 4.035101 5.123403 5.501432 6.188095 21 H 4.297329 4.202918 5.574280 6.015694 6.682530 22 H 4.027952 4.396294 5.069207 5.192534 6.393236 6 7 8 9 10 6 H 0.000000 7 C 2.146445 0.000000 8 H 2.567811 1.088834 0.000000 9 C 4.579886 4.272137 5.332269 0.000000 10 C 3.472855 1.492499 2.193462 3.803422 0.000000 11 O 5.214968 4.838731 5.919545 1.210061 4.214843 12 O 5.438683 5.083847 6.063201 1.378036 4.567351 13 O 4.368303 2.447793 2.982578 3.833398 1.206321 14 O 3.966918 2.313311 2.996753 4.023492 1.377180 15 C 5.321568 3.681774 4.355807 4.174979 2.421916 16 H 5.833734 4.306441 4.876539 5.030247 3.242298 17 H 5.907777 4.030344 4.564376 4.646915 2.598882 18 H 5.425841 4.060270 4.913018 3.375689 2.856322 19 C 6.827417 6.302694 7.280996 2.414951 5.552018 20 H 7.092774 6.233148 7.161645 2.820621 5.265548 21 H 7.401988 6.989281 7.921338 3.247354 6.332041 22 H 7.167929 6.780669 7.814639 2.609288 6.046278 11 12 13 14 15 11 O 0.000000 12 O 2.270435 0.000000 13 O 4.347906 4.264548 0.000000 14 O 4.036337 5.044602 2.268869 0.000000 15 C 3.894011 5.100273 2.719787 1.453142 0.000000 16 H 4.581992 6.055078 3.708506 2.005262 1.094971 17 H 4.503250 5.333163 2.453497 2.108874 1.094774 18 H 2.916711 4.319895 3.042211 2.068943 1.096709 19 C 2.710360 1.450639 5.096309 5.872881 5.581512 20 H 2.994437 2.069180 4.652665 5.563515 5.080167 21 H 3.713084 2.003381 5.794119 6.798972 6.580860 22 H 2.465793 2.105894 5.746395 6.145681 5.766956 16 17 18 19 20 16 H 0.000000 17 H 1.815338 0.000000 18 H 1.814381 1.808490 0.000000 19 C 6.491495 5.707658 4.680956 0.000000 20 H 6.007337 5.037498 4.238215 1.094805 0.000000 21 H 7.526776 6.637577 5.725876 1.095196 1.812787 22 H 6.554669 6.037180 4.756144 1.095290 1.805626 21 22 21 H 0.000000 22 H 1.815907 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3726222 0.6083813 0.5293182 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8629845284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000301 -0.000001 -0.000157 Rot= 1.000000 0.000019 0.000042 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) = -0.215701846101 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.90D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.66D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.21D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-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 -0.000130287 -0.000858309 0.000655680 2 1 0.000024940 -0.000152573 0.000060136 3 6 -0.000461741 -0.000292580 0.000463167 4 1 -0.000087282 0.000028851 0.000034319 5 6 -0.000152145 -0.000106590 -0.000162134 6 1 -0.000045122 -0.000000956 -0.000032421 7 6 0.000732465 0.000223761 -0.000617229 8 1 0.000087721 0.000051545 -0.000116658 9 6 -0.000553814 -0.000006429 0.000060586 10 6 0.001140142 0.000090096 0.000070963 11 8 -0.001255962 0.001361250 -0.000735044 12 8 -0.000802206 -0.000536101 -0.000013971 13 8 0.002312555 0.000416341 0.000843806 14 8 0.000755187 -0.000418155 0.000128237 15 6 -0.000034082 -0.000206089 0.000638344 16 1 -0.000021430 -0.000071363 0.000069568 17 1 -0.000029849 0.000014088 0.000073312 18 1 0.000004984 0.000012862 0.000048772 19 6 -0.001163192 0.000323813 -0.001125727 20 1 -0.000164754 -0.000001201 -0.000113041 21 1 -0.000110372 0.000043555 -0.000125152 22 1 -0.000045756 0.000084183 -0.000105515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312555 RMS 0.000544884 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003370188 at pt 25 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.51620 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656217 1.188221 0.031136 2 1 0 -0.760259 1.365931 1.111620 3 6 0 0.424239 1.579483 -0.654123 4 1 0 0.523532 1.487545 -1.740772 5 6 0 1.629127 2.003373 0.088846 6 1 0 1.927652 3.050022 0.034377 7 6 0 2.289413 1.074911 0.791983 8 1 0 3.187803 1.262083 1.378048 9 6 0 -1.709436 0.325270 -0.532009 10 6 0 1.803989 -0.336295 0.793734 11 8 0 -1.713818 -0.326469 -1.551586 12 8 0 -2.719660 0.245257 0.401767 13 8 0 1.198080 -0.944067 1.641521 14 8 0 2.133182 -0.886868 -0.424904 15 6 0 1.608345 -2.206695 -0.732011 16 1 0 2.293427 -2.568494 -1.505776 17 1 0 1.616963 -2.847664 0.155502 18 1 0 0.590258 -2.077522 -1.118658 19 6 0 -3.713986 -0.794597 0.215781 20 1 0 -3.287356 -1.736774 0.574747 21 1 0 -4.542156 -0.457335 0.848095 22 1 0 -4.006473 -0.870658 -0.837026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099933 0.000000 3 C 1.337928 2.136934 0.000000 4 H 2.149665 3.130343 1.095042 0.000000 5 C 2.427056 2.676109 1.477647 2.199073 0.000000 6 H 3.184759 3.349847 2.212864 2.750280 1.089751 7 C 3.044415 3.080155 2.413438 3.115036 1.338813 8 H 4.073834 3.958404 3.444960 4.108067 2.154304 9 C 1.473461 2.164585 2.478010 2.792514 3.787809 10 C 2.993046 3.094187 2.769514 3.374861 2.449795 11 O 2.432655 3.296386 3.001563 2.886550 4.392546 12 O 2.298770 2.366233 3.574796 4.080692 4.701153 13 O 3.252447 3.074407 3.498159 4.219912 3.359167 14 O 3.506381 3.975928 3.009305 3.155998 2.978507 15 C 4.151637 4.666146 3.967785 3.980179 4.289395 16 H 5.017510 5.626318 4.628703 4.431615 4.887340 17 H 4.633701 4.931504 4.655934 4.856489 4.851511 18 H 3.679782 4.319190 3.690128 3.619555 4.380756 19 C 3.649056 3.767614 4.849526 5.195462 6.032711 20 H 3.971649 4.037479 5.126756 5.502792 6.196499 21 H 4.298348 4.206720 5.574080 6.012153 6.687023 22 H 4.027021 4.397438 5.066346 5.186407 6.393534 6 7 8 9 10 6 H 0.000000 7 C 2.146136 0.000000 8 H 2.567131 1.088858 0.000000 9 C 4.579681 4.278517 5.339372 0.000000 10 C 3.472616 1.492361 2.193439 3.813060 0.000000 11 O 5.213087 4.845826 5.927237 1.210091 4.227954 12 O 5.440514 5.092289 6.073317 1.378003 4.577690 13 O 4.366684 2.447242 2.982535 3.845660 1.206339 14 O 3.968915 2.313827 2.996807 4.030690 1.377162 15 C 5.321878 3.681759 4.356542 4.178339 2.421688 16 H 5.837259 4.307449 4.877466 5.034382 3.241914 17 H 5.907106 4.030371 4.566418 4.648131 2.597940 18 H 5.423082 4.059003 4.912611 3.377301 2.856967 19 C 6.829500 6.314100 7.294895 2.414852 5.567057 20 H 7.099417 6.249249 7.180955 2.822546 5.284987 21 H 7.404195 7.001518 7.936594 3.246761 6.347533 22 H 7.165536 6.788010 7.823857 2.607615 6.058580 11 12 13 14 15 11 O 0.000000 12 O 2.270281 0.000000 13 O 4.365376 4.277870 0.000000 14 O 4.047575 5.051254 2.268876 0.000000 15 C 3.904320 5.101877 2.719596 1.453173 0.000000 16 H 4.592035 6.056976 3.707294 2.005450 1.094965 17 H 4.512724 5.332271 2.450999 2.109046 1.094804 18 H 2.926154 4.320018 3.045120 2.068711 1.096669 19 C 2.709871 1.450714 5.116979 5.882887 5.587445 20 H 2.997711 2.068973 4.678197 5.577084 5.088843 21 H 3.711481 2.003581 5.815217 6.809197 6.586779 22 H 2.462317 2.106125 5.765063 6.153492 5.772538 16 17 18 19 20 16 H 0.000000 17 H 1.815319 0.000000 18 H 1.814304 1.808515 0.000000 19 C 6.496112 5.712945 4.685418 0.000000 20 H 6.013773 5.046007 4.244952 1.094791 0.000000 21 H 7.531460 6.642899 5.730166 1.095186 1.812790 22 H 6.558857 6.042905 4.760858 1.095324 1.805655 21 22 21 H 0.000000 22 H 1.815881 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3739854 0.6062592 0.5278301 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6998979662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000293 0.000002 -0.000156 Rot= 1.000000 0.000020 0.000044 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) = -0.215919556461 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.41D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=6.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116821 -0.000852719 0.000632417 2 1 0.000026536 -0.000152195 0.000057232 3 6 -0.000454766 -0.000275837 0.000441621 4 1 -0.000086681 0.000031418 0.000033331 5 6 -0.000155052 -0.000102812 -0.000164202 6 1 -0.000043690 -0.000001128 -0.000032101 7 6 0.000688639 0.000217837 -0.000600050 8 1 0.000082529 0.000050170 -0.000112801 9 6 -0.000534804 -0.000012669 0.000059891 10 6 0.001096077 0.000086369 0.000068817 11 8 -0.001234465 0.001343731 -0.000714600 12 8 -0.000760175 -0.000542380 0.000003031 13 8 0.002280016 0.000383882 0.000829737 14 8 0.000693857 -0.000387312 0.000111886 15 6 0.000013901 -0.000219959 0.000637650 16 1 -0.000014527 -0.000069522 0.000070453 17 1 -0.000022919 0.000013978 0.000073827 18 1 0.000008212 0.000005457 0.000047513 19 6 -0.001147932 0.000348566 -0.001105475 20 1 -0.000165045 0.000000846 -0.000113207 21 1 -0.000107429 0.000046866 -0.000122192 22 1 -0.000045460 0.000087413 -0.000102777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280016 RMS 0.000532882 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003537670 at pt 25 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.69338 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656938 1.182712 0.035182 2 1 0 -0.758194 1.354344 1.116827 3 6 0 0.421318 1.577751 -0.651341 4 1 0 0.516971 1.490047 -1.738782 5 6 0 1.628063 2.002788 0.087732 6 1 0 1.924353 3.050112 0.031893 7 6 0 2.293783 1.076252 0.788175 8 1 0 3.194532 1.265975 1.369833 9 6 0 -1.712861 0.325256 -0.531498 10 6 0 1.811005 -0.335707 0.794126 11 8 0 -1.719785 -0.320060 -1.555172 12 8 0 -2.723230 0.242660 0.401849 13 8 0 1.209066 -0.942315 1.645593 14 8 0 2.136437 -0.888673 -0.424418 15 6 0 1.608569 -2.208167 -0.727872 16 1 0 2.292763 -2.573933 -1.500548 17 1 0 1.615410 -2.846773 0.161396 18 1 0 0.590930 -2.077376 -1.115036 19 6 0 -3.721424 -0.792269 0.208677 20 1 0 -3.299961 -1.737272 0.566275 21 1 0 -4.550616 -0.453616 0.838889 22 1 0 -4.010295 -0.863851 -0.845477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099849 0.000000 3 C 1.337911 2.137189 0.000000 4 H 2.149295 3.130330 1.095157 0.000000 5 C 2.428275 2.678384 1.477539 2.198541 0.000000 6 H 3.185948 3.353919 2.212188 2.747694 1.089860 7 C 3.047144 3.082193 2.414505 3.116696 1.338757 8 H 4.077015 3.961801 3.445732 4.108896 2.154182 9 C 1.473543 2.165037 2.477463 2.790417 3.789371 10 C 2.995386 3.092118 2.771629 3.379870 2.449698 11 O 2.432528 3.296644 3.000486 2.883276 4.393500 12 O 2.299501 2.368206 3.574892 4.078870 4.704304 13 O 3.254402 3.069910 3.499597 4.224851 3.357993 14 O 3.507821 3.973091 3.012702 3.163626 2.980148 15 C 4.148835 4.657893 3.968450 3.986265 4.289258 16 H 5.017128 5.620529 4.632487 4.441409 4.889870 17 H 4.627769 4.918966 4.654332 4.860582 4.850137 18 H 3.675370 4.310226 3.688323 3.622296 4.378359 19 C 3.649894 3.770068 4.849632 5.192837 6.036886 20 H 3.974158 4.040022 5.130290 5.504348 6.205036 21 H 4.299330 4.210514 5.573810 6.008548 6.691355 22 H 4.026038 4.398544 5.063428 5.180248 6.393715 6 7 8 9 10 6 H 0.000000 7 C 2.145825 0.000000 8 H 2.566434 1.088885 0.000000 9 C 4.579474 4.284708 5.346262 0.000000 10 C 3.472409 1.492226 2.193393 3.822536 0.000000 11 O 5.211198 4.852802 5.934785 1.210120 4.240982 12 O 5.442305 5.100445 6.083097 1.377970 4.587775 13 O 4.365219 2.446709 2.982392 3.857994 1.206358 14 O 3.970797 2.314318 2.996900 4.037597 1.377144 15 C 5.322262 3.681756 4.357214 4.181949 2.421480 16 H 5.840718 4.308376 4.878234 5.038787 3.241492 17 H 5.906393 4.030282 4.568222 4.649652 2.596933 18 H 5.420756 4.057990 4.912363 3.379439 2.857777 19 C 6.831541 6.325338 7.308564 2.414756 5.582022 20 H 7.106200 6.265391 7.200253 2.824538 5.304552 21 H 7.406253 7.013477 7.951491 3.246144 6.362871 22 H 7.163026 6.795162 7.832835 2.605909 6.070813 11 12 13 14 15 11 O 0.000000 12 O 2.270128 0.000000 13 O 4.382952 4.291155 0.000000 14 O 4.058618 5.057567 2.268885 0.000000 15 C 3.915012 5.103656 2.719434 1.453202 0.000000 16 H 4.602550 6.059083 3.706046 2.005641 1.094958 17 H 4.522656 5.331623 2.448452 2.109219 1.094835 18 H 2.936202 4.320550 3.048200 2.068468 1.096627 19 C 2.709373 1.450788 5.137799 5.892762 5.593811 20 H 3.000997 2.068764 4.704063 5.590708 5.098061 21 H 3.709847 2.003782 5.836397 6.819229 6.593083 22 H 2.458823 2.106354 5.783884 6.161187 5.778637 16 17 18 19 20 16 H 0.000000 17 H 1.815298 0.000000 18 H 1.814228 1.808538 0.000000 19 C 6.501248 5.718830 4.690428 0.000000 20 H 6.020823 5.055273 4.252235 1.094778 0.000000 21 H 7.536613 6.648764 5.734972 1.095176 1.812796 22 H 6.563691 6.049325 4.766190 1.095359 1.805681 21 22 21 H 0.000000 22 H 1.815855 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3753134 0.6041538 0.5263520 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5370870706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000285 0.000005 -0.000154 Rot= 1.000000 0.000021 0.000045 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) = -0.216132741550 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.85D-07 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.20D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.47D-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 -0.000104379 -0.000847300 0.000609181 2 1 0.000027947 -0.000151768 0.000054312 3 6 -0.000447844 -0.000260499 0.000421337 4 1 -0.000085997 0.000033731 0.000032471 5 6 -0.000158059 -0.000099251 -0.000165175 6 1 -0.000042411 -0.000001271 -0.000031663 7 6 0.000647305 0.000212115 -0.000582780 8 1 0.000077626 0.000048863 -0.000109009 9 6 -0.000517154 -0.000018454 0.000058107 10 6 0.001054508 0.000082780 0.000066911 11 8 -0.001214619 0.001326895 -0.000695833 12 8 -0.000721034 -0.000547309 0.000017500 13 8 0.002247595 0.000353630 0.000815028 14 8 0.000637377 -0.000358559 0.000097160 15 6 0.000058983 -0.000232896 0.000636507 16 1 -0.000008098 -0.000067708 0.000071150 17 1 -0.000016335 0.000013795 0.000074180 18 1 0.000011237 -0.000001451 0.000046453 19 6 -0.001131980 0.000371555 -0.001083753 20 1 -0.000164989 0.000002902 -0.000113219 21 1 -0.000104416 0.000049882 -0.000118969 22 1 -0.000045263 0.000090315 -0.000099895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247595 RMS 0.000521554 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003712233 at pt 25 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 11.87056 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657598 1.177124 0.039159 2 1 0 -0.755987 1.342556 1.121951 3 6 0 0.418385 1.576081 -0.648633 4 1 0 0.510340 1.492774 -1.736851 5 6 0 1.626960 2.002210 0.086595 6 1 0 1.921080 3.050186 0.029398 7 6 0 2.297976 1.077587 0.784402 8 1 0 3.201005 1.269848 1.361731 9 6 0 -1.716243 0.325207 -0.530987 10 6 0 1.817899 -0.335128 0.794511 11 8 0 -1.725781 -0.313602 -1.558746 12 8 0 -2.726682 0.239991 0.402000 13 8 0 1.220114 -0.940674 1.649677 14 8 0 2.139489 -0.890378 -0.423992 15 6 0 1.609087 -2.209751 -0.723658 16 1 0 2.292556 -2.579331 -1.495151 17 1 0 1.614333 -2.845876 0.167437 18 1 0 0.591874 -2.077752 -1.111411 19 6 0 -3.728911 -0.789746 0.201575 20 1 0 -3.312796 -1.737674 0.557652 21 1 0 -4.559017 -0.449595 0.829755 22 1 0 -4.014200 -0.856689 -0.853895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099767 0.000000 3 C 1.337896 2.137441 0.000000 4 H 2.148935 3.130319 1.095268 0.000000 5 C 2.429449 2.680586 1.477430 2.198026 0.000000 6 H 3.187168 3.358029 2.211516 2.745060 1.089969 7 C 3.049707 3.083964 2.415563 3.118451 1.338702 8 H 4.080026 3.964917 3.446493 4.109815 2.154053 9 C 1.473621 2.165479 2.476926 2.788367 3.790878 10 C 2.997591 3.089778 2.773810 3.385074 2.449643 11 O 2.432402 3.296892 2.999442 2.880096 4.394429 12 O 2.300212 2.370151 3.574970 4.077064 4.707344 13 O 3.256477 3.065388 3.501293 4.230132 3.356980 14 O 3.508956 3.969851 3.015971 3.171300 2.981686 15 C 4.146164 4.649595 3.969373 3.992806 4.289224 16 H 5.016818 5.614626 4.636438 4.451601 4.892387 17 H 4.621975 4.906370 4.652952 4.865079 4.848776 18 H 3.671404 4.301527 3.687106 3.625807 4.376381 19 C 3.650742 3.772543 4.849748 5.190245 6.040993 20 H 3.976803 4.042713 5.133986 5.506079 6.213680 21 H 4.300270 4.214288 5.573466 6.004884 6.695517 22 H 4.025011 4.399614 5.060466 5.174074 6.393787 6 7 8 9 10 6 H 0.000000 7 C 2.145513 0.000000 8 H 2.565720 1.088914 0.000000 9 C 4.579265 4.290720 5.352949 0.000000 10 C 3.472232 1.492092 2.193323 3.831860 0.000000 11 O 5.209306 4.859667 5.942198 1.210147 4.253933 12 O 5.444053 5.108325 6.092549 1.377938 4.597612 13 O 4.363899 2.446194 2.982155 3.870393 1.206376 14 O 3.972570 2.314783 2.997032 4.044227 1.377125 15 C 5.322722 3.681767 4.357827 4.185804 2.421291 16 H 5.844116 4.309227 4.878855 5.043453 3.241033 17 H 5.905649 4.030084 4.569797 4.651483 2.595865 18 H 5.418854 4.057222 4.912272 3.382086 2.858743 19 C 6.833529 6.336402 7.321996 2.414664 5.596906 20 H 7.113095 6.281550 7.219511 2.826587 5.324216 21 H 7.408151 7.025147 7.966017 3.245504 6.378040 22 H 7.160407 6.802132 7.841578 2.604180 6.082980 11 12 13 14 15 11 O 0.000000 12 O 2.269977 0.000000 13 O 4.400624 4.304400 0.000000 14 O 4.069478 5.063558 2.268895 0.000000 15 C 3.926079 5.105608 2.719297 1.453228 0.000000 16 H 4.613524 6.061395 3.704763 2.005834 1.094952 17 H 4.533043 5.331229 2.445862 2.109395 1.094866 18 H 2.946838 4.321476 3.051432 2.068215 1.096585 19 C 2.708870 1.450859 5.158743 5.902507 5.600597 20 H 3.004287 2.068555 4.730222 5.604369 5.107792 21 H 3.708188 2.003985 5.857626 6.829067 6.599753 22 H 2.455325 2.106581 5.802842 6.168780 5.785248 16 17 18 19 20 16 H 0.000000 17 H 1.815277 0.000000 18 H 1.814155 1.808560 0.000000 19 C 6.506886 5.725303 4.695963 0.000000 20 H 6.028463 5.065272 4.260032 1.094765 0.000000 21 H 7.542215 6.655154 5.740269 1.095166 1.812802 22 H 6.569161 6.056432 4.772130 1.095394 1.805704 21 22 21 H 0.000000 22 H 1.815827 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3766064 0.6020651 0.5248840 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3745693429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000277 0.000007 -0.000152 Rot= 1.000000 0.000022 0.000046 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) = -0.216341642689 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.83D-07 Max=6.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.65D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.19D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092961 -0.000841956 0.000586008 2 1 0.000029179 -0.000151278 0.000051381 3 6 -0.000441004 -0.000246467 0.000402208 4 1 -0.000085240 0.000035803 0.000031722 5 6 -0.000161132 -0.000095941 -0.000165198 6 1 -0.000041272 -0.000001390 -0.000031125 7 6 0.000608316 0.000206590 -0.000565497 8 1 0.000072996 0.000047623 -0.000105290 9 6 -0.000500773 -0.000023751 0.000055369 10 6 0.001015291 0.000079293 0.000065235 11 8 -0.001196246 0.001310740 -0.000678568 12 8 -0.000684605 -0.000550986 0.000029658 13 8 0.002215290 0.000325448 0.000799790 14 8 0.000585544 -0.000331905 0.000084035 15 6 0.000101280 -0.000244864 0.000634909 16 1 -0.000002124 -0.000065908 0.000071662 17 1 -0.000010093 0.000013547 0.000074377 18 1 0.000014076 -0.000007868 0.000045578 19 6 -0.001115409 0.000392804 -0.001060755 20 1 -0.000164611 0.000004954 -0.000113083 21 1 -0.000101352 0.000052605 -0.000115520 22 1 -0.000045149 0.000092909 -0.000096896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215290 RMS 0.000510833 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003891229 at pt 25 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 12.04774 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658201 1.171460 0.043060 2 1 0 -0.753646 1.330575 1.126982 3 6 0 0.415444 1.574470 -0.645997 4 1 0 0.503645 1.495716 -1.734972 5 6 0 1.625816 2.001639 0.085440 6 1 0 1.917827 3.050243 0.026900 7 6 0 2.301996 1.078916 0.780668 8 1 0 3.207227 1.273700 1.353748 9 6 0 -1.719585 0.325123 -0.530485 10 6 0 1.824675 -0.334558 0.794889 11 8 0 -1.731806 -0.307097 -1.562312 12 8 0 -2.730021 0.237258 0.402214 13 8 0 1.231216 -0.939140 1.653768 14 8 0 2.142351 -0.891989 -0.423622 15 6 0 1.609891 -2.211444 -0.719374 16 1 0 2.292792 -2.584683 -1.489599 17 1 0 1.613727 -2.844979 0.173611 18 1 0 0.593079 -2.078632 -1.107775 19 6 0 -3.736436 -0.787035 0.194490 20 1 0 -3.325834 -1.737974 0.548892 21 1 0 -4.567343 -0.445286 0.820722 22 1 0 -4.018191 -0.849187 -0.862258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099689 0.000000 3 C 1.337883 2.137688 0.000000 4 H 2.148587 3.130309 1.095376 0.000000 5 C 2.430581 2.682718 1.477320 2.197527 0.000000 6 H 3.188417 3.362173 2.210849 2.742382 1.090077 7 C 3.052113 3.085484 2.416614 3.120294 1.338648 8 H 4.082878 3.967767 3.447245 4.110819 2.153918 9 C 1.473695 2.165911 2.476401 2.786365 3.792331 10 C 2.999668 3.087182 2.776053 3.390460 2.449628 11 O 2.432278 3.297130 2.998435 2.877010 4.395335 12 O 2.300905 2.372064 3.575029 4.075276 4.710276 13 O 3.258667 3.060847 3.503233 4.235734 3.356120 14 O 3.509801 3.966227 3.019119 3.179014 2.983126 15 C 4.143620 4.641253 3.970545 3.999782 4.289294 16 H 5.016574 5.608612 4.640545 4.462165 4.894891 17 H 4.616328 4.893732 4.651792 4.869969 4.847435 18 H 3.667863 4.293076 3.686455 3.630061 4.374805 19 C 3.651598 3.775030 4.849870 5.187684 6.045026 20 H 3.979566 4.045533 5.137822 5.507967 6.222406 21 H 4.301165 4.218029 5.573047 6.001165 6.699500 22 H 4.023947 4.400647 5.057470 5.167901 6.393759 6 7 8 9 10 6 H 0.000000 7 C 2.145200 0.000000 8 H 2.564992 1.088947 0.000000 9 C 4.579053 4.296561 5.359441 0.000000 10 C 3.472083 1.491960 2.193232 3.841038 0.000000 11 O 5.207413 4.866430 5.949485 1.210173 4.266814 12 O 5.445754 5.115936 6.101684 1.377907 4.607214 13 O 4.362718 2.445694 2.981827 3.882853 1.206394 14 O 3.974240 2.315226 2.997201 4.050596 1.377105 15 C 5.323260 3.681793 4.358387 4.189900 2.421120 16 H 5.847458 4.310007 4.879337 5.048371 3.240538 17 H 5.904883 4.029787 4.571157 4.653629 2.594745 18 H 5.417362 4.056689 4.912331 3.385221 2.859852 19 C 6.835458 6.347286 7.335187 2.414575 5.611699 20 H 7.120076 6.297703 7.238706 2.828686 5.343953 21 H 7.409879 7.036520 7.980161 3.244845 6.393029 22 H 7.157686 6.808932 7.850096 2.602435 6.095085 11 12 13 14 15 11 O 0.000000 12 O 2.269828 0.000000 13 O 4.418387 4.317603 0.000000 14 O 4.080172 5.069241 2.268907 0.000000 15 C 3.937514 5.107733 2.719182 1.453252 0.000000 16 H 4.624940 6.063906 3.703446 2.006029 1.094947 17 H 4.543881 5.331096 2.443236 2.109573 1.094898 18 H 2.958044 4.322777 3.054797 2.067953 1.096541 19 C 2.708365 1.450930 5.179787 5.912124 5.607790 20 H 3.007576 2.068345 4.756637 5.618053 5.118013 21 H 3.706510 2.004188 5.878873 6.838708 6.606772 22 H 2.451835 2.106807 5.821920 6.176286 5.792363 16 17 18 19 20 16 H 0.000000 17 H 1.815255 0.000000 18 H 1.814084 1.808579 0.000000 19 C 6.513009 5.732348 4.702001 0.000000 20 H 6.036664 5.075978 4.268310 1.094751 0.000000 21 H 7.548249 6.662050 5.746031 1.095155 1.812810 22 H 6.575257 6.064215 4.778663 1.095430 1.805726 21 22 21 H 0.000000 22 H 1.815799 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3778646 0.5999930 0.5234260 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2123539249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000269 0.000010 -0.000149 Rot= 1.000000 0.000022 0.000047 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) = -0.216546474497 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.81D-07 Max=6.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.44D-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 -0.000082540 -0.000836584 0.000562929 2 1 0.000030239 -0.000150716 0.000048448 3 6 -0.000434262 -0.000233653 0.000384143 4 1 -0.000084418 0.000037642 0.000031072 5 6 -0.000164248 -0.000092895 -0.000164406 6 1 -0.000040258 -0.000001492 -0.000030503 7 6 0.000571531 0.000201223 -0.000548273 8 1 0.000068621 0.000046444 -0.000101651 9 6 -0.000485590 -0.000028554 0.000051790 10 6 0.000978296 0.000075893 0.000063786 11 8 -0.001179177 0.001295250 -0.000662631 12 8 -0.000650713 -0.000553505 0.000039722 13 8 0.002183087 0.000299218 0.000784123 14 8 0.000538134 -0.000307327 0.000072468 15 6 0.000140905 -0.000255834 0.000632851 16 1 0.000003413 -0.000064118 0.000071994 17 1 -0.000004180 0.000013241 0.000074424 18 1 0.000016743 -0.000013804 0.000044873 19 6 -0.001098291 0.000412343 -0.001036669 20 1 -0.000163933 0.000006984 -0.000112807 21 1 -0.000098254 0.000055039 -0.000111878 22 1 -0.000045105 0.000095209 -0.000093804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183087 RMS 0.000500655 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004072691 at pt 25 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 12.22493 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658750 1.165723 0.046879 2 1 0 -0.751182 1.318411 1.131909 3 6 0 0.412496 1.572914 -0.643432 4 1 0 0.496896 1.498860 -1.733141 5 6 0 1.624630 2.001075 0.084274 6 1 0 1.914587 3.050286 0.024409 7 6 0 2.305846 1.080238 0.776979 8 1 0 3.213203 1.277532 1.345891 9 6 0 -1.722891 0.325008 -0.529997 10 6 0 1.831336 -0.333998 0.795262 11 8 0 -1.737862 -0.300547 -1.565872 12 8 0 -2.733252 0.234464 0.402480 13 8 0 1.242364 -0.937709 1.657859 14 8 0 2.145033 -0.893511 -0.423302 15 6 0 1.610976 -2.213240 -0.715024 16 1 0 2.293453 -2.589986 -1.483908 17 1 0 1.613584 -2.844089 0.179905 18 1 0 0.594534 -2.079998 -1.104121 19 6 0 -3.743990 -0.784143 0.187437 20 1 0 -3.339047 -1.738169 0.540006 21 1 0 -4.575581 -0.440704 0.811816 22 1 0 -4.022272 -0.841363 -0.870547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099613 0.000000 3 C 1.337871 2.137932 0.000000 4 H 2.148248 3.130299 1.095479 0.000000 5 C 2.431672 2.684781 1.477209 2.197044 0.000000 6 H 3.189693 3.366344 2.210185 2.739663 1.090185 7 C 3.054371 3.086766 2.417658 3.122218 1.338595 8 H 4.085578 3.970366 3.447987 4.111903 2.153777 9 C 1.473765 2.166333 2.475886 2.784410 3.793735 10 C 3.001627 3.084345 2.778355 3.396015 2.449652 11 O 2.432159 3.297360 2.997464 2.874020 4.396225 12 O 2.301577 2.373944 3.575068 4.073504 4.713099 13 O 3.260969 3.056293 3.505403 4.241636 3.355406 14 O 3.510372 3.962239 3.022150 3.186765 2.984473 15 C 4.141201 4.632873 3.971957 4.007172 4.289465 16 H 5.016389 5.602488 4.644797 4.473074 4.897383 17 H 4.610834 4.881069 4.650850 4.875238 4.846120 18 H 3.664727 4.284853 3.686345 3.635027 4.373618 19 C 3.652457 3.777520 4.849994 5.185156 6.048980 20 H 3.982431 4.048465 5.141777 5.509992 6.231189 21 H 4.302012 4.221726 5.572550 5.997394 6.703299 22 H 4.022854 4.401645 5.054452 5.161744 6.393640 6 7 8 9 10 6 H 0.000000 7 C 2.144886 0.000000 8 H 2.564249 1.088982 0.000000 9 C 4.578837 4.302241 5.365750 0.000000 10 C 3.471962 1.491830 2.193120 3.850081 0.000000 11 O 5.205522 4.873099 5.956655 1.210198 4.279632 12 O 5.447403 5.123290 6.110511 1.377876 4.616589 13 O 4.361668 2.445210 2.981413 3.895370 1.206412 14 O 3.975813 2.315646 2.997408 4.056723 1.377084 15 C 5.323876 3.681835 4.358897 4.194235 2.420965 16 H 5.850746 4.310720 4.879692 5.053529 3.240008 17 H 5.904103 4.029400 4.572314 4.656092 2.593576 18 H 5.416266 4.056380 4.912534 3.388824 2.861093 19 C 6.837318 6.357987 7.348133 2.414492 5.626397 20 H 7.127118 6.313825 7.257815 2.830824 5.363740 21 H 7.411430 7.047589 7.993918 3.244167 6.407827 22 H 7.154871 6.815568 7.858397 2.600683 6.107132 11 12 13 14 15 11 O 0.000000 12 O 2.269680 0.000000 13 O 4.436234 4.330762 0.000000 14 O 4.090715 5.074634 2.268920 0.000000 15 C 3.949311 5.110029 2.719086 1.453274 0.000000 16 H 4.636783 6.066610 3.702095 2.006226 1.094941 17 H 4.555166 5.331230 2.440581 2.109752 1.094931 18 H 2.969803 4.324436 3.058275 2.067683 1.096497 19 C 2.707860 1.450998 5.200909 5.921618 5.615373 20 H 3.010859 2.068135 4.783269 5.631744 5.128696 21 H 3.704820 2.004391 5.900110 6.848153 6.614122 22 H 2.448364 2.107030 5.841106 6.183721 5.799976 16 17 18 19 20 16 H 0.000000 17 H 1.815232 0.000000 18 H 1.814016 1.808597 0.000000 19 C 6.519601 5.739951 4.708519 0.000000 20 H 6.045402 5.087365 4.277039 1.094737 0.000000 21 H 7.554694 6.669433 5.752233 1.095145 1.812819 22 H 6.581967 6.072663 4.785778 1.095465 1.805745 21 22 21 H 0.000000 22 H 1.815770 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3790885 0.5979372 0.5219778 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0504424956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000260 0.000013 -0.000145 Rot= 1.000000 0.000023 0.000047 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) = -0.216747426886 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.78D-07 Max=6.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.18D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-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 -0.000073098 -0.000831097 0.000539979 2 1 0.000031132 -0.000150070 0.000045520 3 6 -0.000427625 -0.000221979 0.000367054 4 1 -0.000083537 0.000039257 0.000030509 5 6 -0.000167370 -0.000090133 -0.000162918 6 1 -0.000039354 -0.000001583 -0.000029811 7 6 0.000536817 0.000196004 -0.000531167 8 1 0.000064486 0.000045323 -0.000098094 9 6 -0.000471523 -0.000032847 0.000047486 10 6 0.000943380 0.000072557 0.000062552 11 8 -0.001163258 0.001280403 -0.000647862 12 8 -0.000619183 -0.000554963 0.000047895 13 8 0.002150974 0.000274819 0.000768118 14 8 0.000494912 -0.000284773 0.000062397 15 6 0.000177982 -0.000265803 0.000630331 16 1 0.000008534 -0.000062332 0.000072153 17 1 0.000001412 0.000012883 0.000074327 18 1 0.000019248 -0.000019277 0.000044321 19 6 -0.001080695 0.000430203 -0.001011671 20 1 -0.000162978 0.000008982 -0.000112399 21 1 -0.000095139 0.000057193 -0.000108077 22 1 -0.000045117 0.000097233 -0.000090641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150974 RMS 0.000490961 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004254915 at pt 25 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 12.40211 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659248 1.159916 0.050611 2 1 0 -0.748606 1.306073 1.136723 3 6 0 0.409542 1.571408 -0.640935 4 1 0 0.490101 1.502192 -1.731354 5 6 0 1.623401 2.000515 0.083101 6 1 0 1.911355 3.050315 0.021932 7 6 0 2.309532 1.081552 0.773338 8 1 0 3.218937 1.281344 1.338164 9 6 0 -1.726163 0.324863 -0.529529 10 6 0 1.837886 -0.333448 0.795631 11 8 0 -1.743952 -0.293950 -1.569427 12 8 0 -2.736382 0.231616 0.402793 13 8 0 1.253552 -0.936377 1.661946 14 8 0 2.147549 -0.894948 -0.423026 15 6 0 1.612333 -2.215137 -0.710612 16 1 0 2.294524 -2.595233 -1.478093 17 1 0 1.613896 -2.843212 0.186309 18 1 0 0.596229 -2.081828 -1.100441 19 6 0 -3.751565 -0.781076 0.180428 20 1 0 -3.352410 -1.738254 0.531007 21 1 0 -4.583717 -0.435865 0.803061 22 1 0 -4.026446 -0.833233 -0.878742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099539 0.000000 3 C 1.337862 2.138172 0.000000 4 H 2.147919 3.130291 1.095579 0.000000 5 C 2.432725 2.686780 1.477097 2.196575 0.000000 6 H 3.190993 3.370539 2.209525 2.736907 1.090293 7 C 3.056490 3.087825 2.418695 3.124219 1.338542 8 H 4.088136 3.972730 3.448720 4.113059 2.153630 9 C 1.473833 2.166745 2.475383 2.782501 3.795090 10 C 3.003477 3.081284 2.780713 3.401727 2.449711 11 O 2.432043 3.297581 2.996531 2.871122 4.397100 12 O 2.302229 2.375787 3.575087 4.071749 4.715816 13 O 3.263381 3.051734 3.507792 4.247819 3.354829 14 O 3.510685 3.957906 3.025072 3.194548 2.985733 15 C 4.138904 4.624457 3.973598 4.014954 4.289735 16 H 5.016259 5.596257 4.649182 4.484304 4.899861 17 H 4.605501 4.868395 4.650126 4.880869 4.844836 18 H 3.661973 4.276840 3.686751 3.640675 4.372800 19 C 3.653317 3.780007 4.850116 5.182659 6.052849 20 H 3.985385 4.051495 5.145833 5.512137 6.240009 21 H 4.302808 4.225371 5.571975 5.993576 6.706908 22 H 4.021736 4.402609 5.051420 5.155614 6.393438 6 7 8 9 10 6 H 0.000000 7 C 2.144571 0.000000 8 H 2.563493 1.089020 0.000000 9 C 4.578618 4.307768 5.371885 0.000000 10 C 3.471867 1.491700 2.192988 3.858998 0.000000 11 O 5.203634 4.879681 5.963716 1.210221 4.292392 12 O 5.448998 5.130394 6.119042 1.377847 4.625748 13 O 4.360742 2.444741 2.980916 3.907939 1.206430 14 O 3.977295 2.316047 2.997651 4.062625 1.377061 15 C 5.324568 3.681895 4.359362 4.198803 2.420825 16 H 5.853982 4.311370 4.879928 5.058919 3.239446 17 H 5.903318 4.028931 4.573280 4.658875 2.592366 18 H 5.415549 4.056282 4.912873 3.392875 2.862453 19 C 6.839104 6.368502 7.360830 2.414413 5.640993 20 H 7.134198 6.329898 7.276817 2.832996 5.383556 21 H 7.412798 7.058351 8.007281 3.243473 6.422424 22 H 7.151968 6.822051 7.866491 2.598930 6.119126 11 12 13 14 15 11 O 0.000000 12 O 2.269535 0.000000 13 O 4.454158 4.343875 0.000000 14 O 4.101124 5.079754 2.268933 0.000000 15 C 3.961461 5.112494 2.719004 1.453293 0.000000 16 H 4.649036 6.069500 3.700712 2.006424 1.094936 17 H 4.566891 5.331638 2.437904 2.109931 1.094964 18 H 2.982097 4.326434 3.061849 2.067407 1.096452 19 C 2.707359 1.451064 5.222089 5.930992 5.623334 20 H 3.014129 2.067926 4.810085 5.645431 5.139815 21 H 3.703121 2.004593 5.921310 6.857404 6.621786 22 H 2.444923 2.107250 5.860386 6.191099 5.808077 16 17 18 19 20 16 H 0.000000 17 H 1.815208 0.000000 18 H 1.813950 1.808613 0.000000 19 C 6.526642 5.748096 4.715495 0.000000 20 H 6.054648 5.099406 4.286188 1.094724 0.000000 21 H 7.561530 6.677284 5.758850 1.095134 1.812829 22 H 6.589274 6.081761 4.793460 1.095501 1.805763 21 22 21 H 0.000000 22 H 1.815740 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3802791 0.5958974 0.5205394 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8888303231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000252 0.000015 -0.000141 Rot= 1.000000 0.000024 0.000048 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) = -0.216944667102 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.39D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.76D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064596 -0.000825409 0.000517193 2 1 0.000031866 -0.000149329 0.000042605 3 6 -0.000421092 -0.000211373 0.000350866 4 1 -0.000082603 0.000040655 0.000030020 5 6 -0.000170475 -0.000087658 -0.000160844 6 1 -0.000038548 -0.000001667 -0.000029063 7 6 0.000504053 0.000190902 -0.000514233 8 1 0.000060575 0.000044256 -0.000094625 9 6 -0.000458505 -0.000036639 0.000042558 10 6 0.000910416 0.000069279 0.000061526 11 8 -0.001148343 0.001266172 -0.000634105 12 8 -0.000589850 -0.000555447 0.000054367 13 8 0.002118929 0.000252145 0.000751855 14 8 0.000455631 -0.000264175 0.000053751 15 6 0.000212633 -0.000274775 0.000627351 16 1 0.000013259 -0.000060545 0.000072144 17 1 0.000006694 0.000012481 0.000074094 18 1 0.000021602 -0.000024301 0.000043906 19 6 -0.001062687 0.000446423 -0.000985927 20 1 -0.000161769 0.000010936 -0.000111866 21 1 -0.000092018 0.000059071 -0.000104147 22 1 -0.000045173 0.000098997 -0.000087426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118929 RMS 0.000481695 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004436559 at pt 25 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 12.57929 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659702 1.154043 0.054251 2 1 0 -0.745928 1.293573 1.141415 3 6 0 0.406584 1.569948 -0.638506 4 1 0 0.483267 1.505700 -1.729604 5 6 0 1.622130 1.999959 0.081925 6 1 0 1.908127 3.050330 0.019475 7 6 0 2.313057 1.082858 0.769748 8 1 0 3.224435 1.285138 1.330572 9 6 0 -1.729405 0.324690 -0.529086 10 6 0 1.844330 -0.332908 0.795996 11 8 0 -1.750077 -0.287308 -1.572982 12 8 0 -2.739415 0.228718 0.403144 13 8 0 1.264773 -0.935140 1.666024 14 8 0 2.149911 -0.896306 -0.422788 15 6 0 1.613954 -2.217130 -0.706142 16 1 0 2.295988 -2.600421 -1.472167 17 1 0 1.614655 -2.842355 0.192809 18 1 0 0.598153 -2.084101 -1.096728 19 6 0 -3.759152 -0.777842 0.173476 20 1 0 -3.365899 -1.738227 0.521904 21 1 0 -4.591741 -0.430785 0.794478 22 1 0 -4.030715 -0.824813 -0.886830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099468 0.000000 3 C 1.337854 2.138407 0.000000 4 H 2.147598 3.130283 1.095676 0.000000 5 C 2.433741 2.688717 1.476985 2.196120 0.000000 6 H 3.192313 3.374752 2.208869 2.734116 1.090401 7 C 3.058479 3.088677 2.419726 3.126290 1.338490 8 H 4.090562 3.974875 3.449445 4.114284 2.153478 9 C 1.473897 2.167149 2.474892 2.780638 3.796400 10 C 3.005226 3.078017 2.783122 3.407584 2.449804 11 O 2.431933 3.297795 2.995635 2.868315 4.397964 12 O 2.302859 2.377594 3.575086 4.070009 4.718427 13 O 3.265900 3.047178 3.510386 4.254262 3.354383 14 O 3.510757 3.953250 3.027892 3.202359 2.986911 15 C 4.136728 4.616010 3.975459 4.023107 4.290100 16 H 5.016179 5.589924 4.653688 4.495827 4.902324 17 H 4.600336 4.855729 4.649617 4.886849 4.843590 18 H 3.659581 4.269019 3.687647 3.646972 4.372334 19 C 3.654174 3.782484 4.850235 5.180192 6.056629 20 H 3.988411 4.054608 5.149970 5.514383 6.248844 21 H 4.303551 4.228954 5.571322 5.989714 6.710324 22 H 4.020601 4.403540 5.048382 5.149523 6.393159 6 7 8 9 10 6 H 0.000000 7 C 2.144254 0.000000 8 H 2.562723 1.089060 0.000000 9 C 4.578392 4.313153 5.377855 0.000000 10 C 3.471795 1.491572 2.192837 3.867798 0.000000 11 O 5.201750 4.886184 5.970677 1.210243 4.305101 12 O 5.450536 5.137259 6.127287 1.377818 4.634703 13 O 4.359932 2.444284 2.980342 3.920559 1.206449 14 O 3.978692 2.316430 2.997928 4.068319 1.377037 15 C 5.325335 3.681971 4.359786 4.203600 2.420699 16 H 5.857168 4.311961 4.880054 5.064530 3.238853 17 H 5.902535 4.028389 4.574068 4.661979 2.591121 18 H 5.415195 4.056385 4.913340 3.397355 2.863920 19 C 6.840809 6.378829 7.373279 2.414341 5.655484 20 H 7.141293 6.345902 7.295695 2.835192 5.403381 21 H 7.413979 7.068802 8.020249 3.242766 6.436815 22 H 7.148984 6.828389 7.874386 2.597184 6.131070 11 12 13 14 15 11 O 0.000000 12 O 2.269393 0.000000 13 O 4.472154 4.356943 0.000000 14 O 4.111415 5.084619 2.268946 0.000000 15 C 3.973957 5.115126 2.718934 1.453312 0.000000 16 H 4.661684 6.072570 3.699298 2.006624 1.094932 17 H 4.579051 5.332322 2.435210 2.110111 1.094998 18 H 2.994907 4.328754 3.065500 2.067125 1.096406 19 C 2.706865 1.451128 5.243306 5.940251 5.631656 20 H 3.017381 2.067718 4.837052 5.659101 5.151348 21 H 3.701419 2.004794 5.942450 6.866463 6.629747 22 H 2.441521 2.107466 5.879747 6.198434 5.816656 16 17 18 19 20 16 H 0.000000 17 H 1.815184 0.000000 18 H 1.813886 1.808626 0.000000 19 C 6.534114 5.756769 4.722906 0.000000 20 H 6.064376 5.112075 4.295731 1.094710 0.000000 21 H 7.568739 6.685583 5.765858 1.095124 1.812840 22 H 6.597164 6.091494 4.801696 1.095537 1.805779 21 22 21 H 0.000000 22 H 1.815710 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3814371 0.5938733 0.5191103 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7275072624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000244 0.000017 -0.000137 Rot= 1.000000 0.000024 0.000048 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) = -0.217138341728 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.73D-07 Max=6.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057012 -0.000819456 0.000494601 2 1 0.000032446 -0.000148485 0.000039711 3 6 -0.000414656 -0.000201769 0.000335501 4 1 -0.000081618 0.000041843 0.000029594 5 6 -0.000173526 -0.000085482 -0.000158281 6 1 -0.000037826 -0.000001747 -0.000028271 7 6 0.000473122 0.000185907 -0.000497509 8 1 0.000056876 0.000043238 -0.000091247 9 6 -0.000446453 -0.000039923 0.000037108 10 6 0.000879267 0.000066047 0.000060693 11 8 -0.001134296 0.001252523 -0.000621217 12 8 -0.000562557 -0.000555044 0.000059321 13 8 0.002086935 0.000231089 0.000735411 14 8 0.000420043 -0.000245446 0.000046445 15 6 0.000244979 -0.000282764 0.000623916 16 1 0.000017608 -0.000058758 0.000071976 17 1 0.000011678 0.000012040 0.000073735 18 1 0.000023813 -0.000028896 0.000043613 19 6 -0.001044329 0.000461045 -0.000959589 20 1 -0.000160328 0.000012838 -0.000111218 21 1 -0.000088906 0.000060682 -0.000100118 22 1 -0.000045260 0.000100517 -0.000084176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086935 RMS 0.000472808 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004616271 at pt 71 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.75648 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660114 1.148107 0.057794 2 1 0 -0.743158 1.280921 1.145977 3 6 0 0.403622 1.568529 -0.636141 4 1 0 0.476400 1.509369 -1.727889 5 6 0 1.620816 1.999405 0.080751 6 1 0 1.904898 3.050332 0.017045 7 6 0 2.316426 1.084154 0.766212 8 1 0 3.229703 1.288913 1.323118 9 6 0 -1.732621 0.324493 -0.528673 10 6 0 1.850671 -0.332381 0.796360 11 8 0 -1.756239 -0.280619 -1.576536 12 8 0 -2.742357 0.225775 0.403527 13 8 0 1.276020 -0.933993 1.670089 14 8 0 2.152131 -0.897591 -0.422583 15 6 0 1.615833 -2.219213 -0.701620 16 1 0 2.297827 -2.605543 -1.466145 17 1 0 1.615850 -2.841523 0.199394 18 1 0 0.600297 -2.086797 -1.092974 19 6 0 -3.766744 -0.774448 0.166589 20 1 0 -3.379491 -1.738084 0.512709 21 1 0 -4.599642 -0.425482 0.786088 22 1 0 -4.035081 -0.816117 -0.894795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099399 0.000000 3 C 1.337847 2.138638 0.000000 4 H 2.147286 3.130275 1.095769 0.000000 5 C 2.434723 2.690595 1.476871 2.195678 0.000000 6 H 3.193651 3.378980 2.208217 2.731294 1.090508 7 C 3.060349 3.089336 2.420751 3.128426 1.338438 8 H 4.092865 3.976816 3.450161 4.115570 2.153321 9 C 1.473959 2.167544 2.474411 2.778817 3.797666 10 C 3.006886 3.074561 2.785582 3.413576 2.449930 11 O 2.431827 3.298002 2.994777 2.865596 4.398819 12 O 2.303468 2.379361 3.575064 4.068285 4.720935 13 O 3.268524 3.042634 3.513175 4.260947 3.354058 14 O 3.510607 3.948290 3.030617 3.210195 2.988014 15 C 4.134669 4.607537 3.977529 4.031608 4.290556 16 H 5.016143 5.583492 4.658304 4.507617 4.904771 17 H 4.595346 4.843086 4.649320 4.893162 4.842385 18 H 3.657527 4.261373 3.689009 3.653886 4.372200 19 C 3.655025 3.784946 4.850348 5.177754 6.060316 20 H 3.991499 4.057792 5.154173 5.516714 6.257674 21 H 4.304240 4.232470 5.570590 5.985811 6.713544 22 H 4.019453 4.404438 5.045347 5.143480 6.392810 6 7 8 9 10 6 H 0.000000 7 C 2.143937 0.000000 8 H 2.561939 1.089102 0.000000 9 C 4.578160 4.318402 5.383669 0.000000 10 C 3.471746 1.491445 2.192669 3.876490 0.000000 11 O 5.199871 4.892615 5.977544 1.210263 4.317767 12 O 5.452015 5.143894 6.135259 1.377791 4.643464 13 O 4.359231 2.443841 2.979694 3.933226 1.206467 14 O 3.980012 2.316795 2.998238 4.073824 1.377013 15 C 5.326176 3.682065 4.360171 4.208622 2.420585 16 H 5.860305 4.312497 4.880079 5.070353 3.238232 17 H 5.901759 4.027782 4.574689 4.665405 2.589846 18 H 5.415184 4.056674 4.913928 3.402244 2.865483 19 C 6.842428 6.388968 7.385478 2.414273 5.669866 20 H 7.148383 6.361821 7.314432 2.837408 5.423196 21 H 7.414968 7.078940 8.032820 3.242047 6.450993 22 H 7.145924 6.834590 7.882091 2.595449 6.142969 11 12 13 14 15 11 O 0.000000 12 O 2.269254 0.000000 13 O 4.490219 4.369965 0.000000 14 O 4.121603 5.089246 2.268958 0.000000 15 C 3.986790 5.117923 2.718872 1.453328 0.000000 16 H 4.674709 6.075812 3.697855 2.006826 1.094927 17 H 4.591638 5.333287 2.432508 2.110290 1.095032 18 H 3.008218 4.331379 3.069214 2.066839 1.096360 19 C 2.706378 1.451191 5.264545 5.949401 5.640326 20 H 3.020612 2.067512 4.864141 5.672746 5.163269 21 H 3.699719 2.004993 5.963509 6.875334 6.637988 22 H 2.438165 2.107680 5.899179 6.205740 5.825704 16 17 18 19 20 16 H 0.000000 17 H 1.815159 0.000000 18 H 1.813825 1.808639 0.000000 19 C 6.541999 5.765951 4.730730 0.000000 20 H 6.074561 5.125346 4.305640 1.094696 0.000000 21 H 7.576299 6.694311 5.773232 1.095114 1.812851 22 H 6.605619 6.101847 4.810471 1.095572 1.805793 21 22 21 H 0.000000 22 H 1.815680 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3825637 0.5918643 0.5176901 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5664586965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000236 0.000020 -0.000132 Rot= 1.000000 0.000025 0.000048 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) = -0.217328578711 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.71D-07 Max=5.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050311 -0.000813170 0.000472232 2 1 0.000032878 -0.000147531 0.000036843 3 6 -0.000408305 -0.000193110 0.000320892 4 1 -0.000080587 0.000042825 0.000029226 5 6 -0.000176500 -0.000083601 -0.000155321 6 1 -0.000037179 -0.000001827 -0.000027445 7 6 0.000443917 0.000180998 -0.000481029 8 1 0.000053375 0.000042265 -0.000087958 9 6 -0.000435297 -0.000042704 0.000031232 10 6 0.000849810 0.000062854 0.000060040 11 8 -0.001120993 0.001239415 -0.000609067 12 8 -0.000537150 -0.000553838 0.000062920 13 8 0.002054970 0.000211554 0.000718850 14 8 0.000387902 -0.000228493 0.000040398 15 6 0.000275133 -0.000289794 0.000620034 16 1 0.000021605 -0.000056969 0.000071656 17 1 0.000016376 0.000011567 0.000073257 18 1 0.000025889 -0.000033079 0.000043426 19 6 -0.001025678 0.000474115 -0.000932802 20 1 -0.000158675 0.000014678 -0.000110462 21 1 -0.000085811 0.000062035 -0.000096017 22 1 -0.000045369 0.000101809 -0.000080905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054970 RMS 0.000464254 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004797317 at pt 71 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.93366 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660489 1.142112 0.061237 2 1 0 -0.740308 1.268129 1.150403 3 6 0 0.400658 1.567147 -0.633841 4 1 0 0.469507 1.513187 -1.726203 5 6 0 1.619458 1.998852 0.079581 6 1 0 1.901663 3.050321 0.014645 7 6 0 2.319645 1.085441 0.762733 8 1 0 3.234746 1.292671 1.315803 9 6 0 -1.735815 0.324274 -0.528294 10 6 0 1.856914 -0.331865 0.796724 11 8 0 -1.762438 -0.273884 -1.580092 12 8 0 -2.745213 0.222790 0.403936 13 8 0 1.287288 -0.932932 1.674137 14 8 0 2.154222 -0.898809 -0.422405 15 6 0 1.617962 -2.221384 -0.697048 16 1 0 2.300025 -2.610596 -1.460041 17 1 0 1.617472 -2.840721 0.206054 18 1 0 0.602653 -2.089893 -1.089172 19 6 0 -3.774335 -0.770902 0.159779 20 1 0 -3.393166 -1.737826 0.503430 21 1 0 -4.607413 -0.419972 0.777908 22 1 0 -4.039544 -0.807161 -0.902626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099333 0.000000 3 C 1.337842 2.138864 0.000000 4 H 2.146982 3.130266 1.095859 0.000000 5 C 2.435672 2.692417 1.476758 2.195248 0.000000 6 H 3.195004 3.383218 2.207567 2.728444 1.090616 7 C 3.062108 3.089818 2.421771 3.130620 1.338387 8 H 4.095053 3.978570 3.450871 4.116914 2.153159 9 C 1.474019 2.167930 2.473942 2.777038 3.798892 10 C 3.008465 3.070933 2.788090 3.419689 2.450086 11 O 2.431728 3.298205 2.993956 2.862962 4.399667 12 O 2.304055 2.381090 3.575021 4.066576 4.723341 13 O 3.271252 3.038110 3.516145 4.267854 3.353849 14 O 3.510251 3.943050 3.033254 3.218055 2.989047 15 C 4.132727 4.599044 3.979798 4.040436 4.291100 16 H 5.016149 5.576966 4.663018 4.519648 4.907200 17 H 4.590537 4.830483 4.649232 4.899791 4.841225 18 H 3.655793 4.253886 3.690809 3.661382 4.372381 19 C 3.655868 3.787387 4.850450 5.175344 6.063907 20 H 3.994635 4.061034 5.158424 5.519112 6.266483 21 H 4.304873 4.235911 5.569780 5.981872 6.716568 22 H 4.018297 4.405305 5.042319 5.137493 6.392397 6 7 8 9 10 6 H 0.000000 7 C 2.143618 0.000000 8 H 2.561144 1.089147 0.000000 9 C 4.577921 4.323526 5.389338 0.000000 10 C 3.471719 1.491319 2.192483 3.885085 0.000000 11 O 5.197996 4.898979 5.984326 1.210281 4.330395 12 O 5.453433 5.150309 6.142968 1.377765 4.652042 13 O 4.358632 2.443409 2.978977 3.945938 1.206486 14 O 3.981259 2.317146 2.998580 4.079157 1.376986 15 C 5.327087 3.682175 4.360520 4.213866 2.420482 16 H 5.863392 4.312980 4.880010 5.076378 3.237584 17 H 5.900997 4.027118 4.575155 4.669153 2.588547 18 H 5.415500 4.057137 4.914627 3.407524 2.867130 19 C 6.843958 6.398918 7.397428 2.414212 5.684137 20 H 7.155451 6.377640 7.333014 2.839635 5.442985 21 H 7.415765 7.088768 8.044995 3.241318 6.464955 22 H 7.142793 6.840661 7.889615 2.593731 6.154828 11 12 13 14 15 11 O 0.000000 12 O 2.269118 0.000000 13 O 4.508346 4.382941 0.000000 14 O 4.131706 5.093651 2.268970 0.000000 15 C 3.999953 5.120883 2.718817 1.453344 0.000000 16 H 4.688096 6.079219 3.696385 2.007028 1.094923 17 H 4.604646 5.334536 2.429803 2.110470 1.095067 18 H 3.022011 4.334291 3.072973 2.066549 1.096314 19 C 2.705902 1.451251 5.285789 5.958446 5.649328 20 H 3.023817 2.067307 4.891325 5.686355 5.175556 21 H 3.698025 2.005190 5.984468 6.884021 6.646493 22 H 2.434863 2.107889 5.918671 6.213030 5.835208 16 17 18 19 20 16 H 0.000000 17 H 1.815133 0.000000 18 H 1.813766 1.808649 0.000000 19 C 6.550278 5.775628 4.738949 0.000000 20 H 6.085177 5.139193 4.315890 1.094682 0.000000 21 H 7.584191 6.703449 5.780952 1.095105 1.812863 22 H 6.614622 6.112803 4.819771 1.095607 1.805806 21 22 21 H 0.000000 22 H 1.815650 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3836601 0.5898698 0.5162786 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4056667637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000228 0.000022 -0.000128 Rot= 1.000000 0.000025 0.000048 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) = -0.217515489237 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=5.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.63D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.37D-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 -0.000044449 -0.000806499 0.000450122 2 1 0.000033167 -0.000146456 0.000034010 3 6 -0.000402031 -0.000185337 0.000306976 4 1 -0.000079509 0.000043609 0.000028896 5 6 -0.000179367 -0.000082010 -0.000152034 6 1 -0.000036596 -0.000001910 -0.000026596 7 6 0.000416336 0.000176161 -0.000464824 8 1 0.000050060 0.000041332 -0.000084762 9 6 -0.000424971 -0.000045002 0.000025012 10 6 0.000821923 0.000059699 0.000059558 11 8 -0.001108317 0.001226811 -0.000597533 12 8 -0.000513492 -0.000551901 0.000065320 13 8 0.002023018 0.000193440 0.000702227 14 8 0.000358965 -0.000213213 0.000035517 15 6 0.000303209 -0.000295892 0.000615714 16 1 0.000025267 -0.000055179 0.000071192 17 1 0.000020801 0.000011065 0.000072668 18 1 0.000027837 -0.000036873 0.000043331 19 6 -0.001006785 0.000485678 -0.000905693 20 1 -0.000156832 0.000016453 -0.000109607 21 1 -0.000082744 0.000063139 -0.000091869 22 1 -0.000045489 0.000102885 -0.000077627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023018 RMS 0.000455993 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004975686 at pt 71 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.11085 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660831 1.136063 0.064577 2 1 0 -0.737387 1.255208 1.154685 3 6 0 0.397691 1.565798 -0.631603 4 1 0 0.462594 1.517138 -1.724544 5 6 0 1.618056 1.998297 0.078418 6 1 0 1.898419 3.050295 0.012280 7 6 0 2.322718 1.086717 0.759312 8 1 0 3.239572 1.296412 1.308628 9 6 0 -1.738989 0.324036 -0.527954 10 6 0 1.863063 -0.331362 0.797087 11 8 0 -1.768677 -0.267100 -1.583652 12 8 0 -2.747988 0.219767 0.404365 13 8 0 1.298573 -0.931953 1.678165 14 8 0 2.156194 -0.899965 -0.422249 15 6 0 1.620332 -2.223636 -0.692430 16 1 0 2.302566 -2.615574 -1.453868 17 1 0 1.619512 -2.839952 0.212777 18 1 0 0.605210 -2.093368 -1.085316 19 6 0 -3.781919 -0.767211 0.153053 20 1 0 -3.406905 -1.737451 0.494076 21 1 0 -4.615047 -0.414271 0.769952 22 1 0 -4.044106 -0.797959 -0.910311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099268 0.000000 3 C 1.337837 2.139087 0.000000 4 H 2.146685 3.130258 1.095947 0.000000 5 C 2.436590 2.694187 1.476644 2.194830 0.000000 6 H 3.196370 3.387462 2.206921 2.725568 1.090723 7 C 3.063765 3.090137 2.422786 3.132868 1.338336 8 H 4.097136 3.980151 3.451573 4.118308 2.152992 9 C 1.474077 2.168308 2.473483 2.775299 3.800078 10 C 3.009975 3.067152 2.790643 3.425915 2.450271 11 O 2.431635 3.298404 2.993170 2.860407 4.400508 12 O 2.304620 2.382778 3.574958 4.064881 4.725648 13 O 3.274083 3.033618 3.519286 4.274966 3.353748 14 O 3.509707 3.937550 3.035811 3.225933 2.990014 15 C 4.130901 4.590536 3.982255 4.049569 4.291728 16 H 5.016192 5.570351 4.667820 4.531895 4.909609 17 H 4.585916 4.817935 4.649350 4.906721 4.840115 18 H 3.654359 4.246544 3.693023 3.669429 4.372855 19 C 3.656701 3.789804 4.850542 5.172959 6.067399 20 H 3.997808 4.064324 5.162708 5.521562 6.275255 21 H 4.305451 4.239272 5.568894 5.977900 6.719396 22 H 4.017138 4.406142 5.039305 5.131569 6.391926 6 7 8 9 10 6 H 0.000000 7 C 2.143298 0.000000 8 H 2.560335 1.089194 0.000000 9 C 4.577672 4.328533 5.394870 0.000000 10 C 3.471711 1.491193 2.192282 3.893592 0.000000 11 O 5.196124 4.905284 5.991028 1.210298 4.342993 12 O 5.454788 5.156514 6.150425 1.377741 4.660447 13 O 4.358128 2.442988 2.978194 3.958693 1.206505 14 O 3.982439 2.317482 2.998952 4.084336 1.376959 15 C 5.328067 3.682300 4.360838 4.219327 2.420388 16 H 5.866430 4.313413 4.879857 5.082597 3.236910 17 H 5.900254 4.026404 4.575477 4.673225 2.587230 18 H 5.416122 4.057762 4.915429 3.413175 2.868850 19 C 6.845393 6.408680 7.409131 2.414157 5.698295 20 H 7.162479 6.393344 7.351427 2.841869 5.462734 21 H 7.416369 7.098286 8.056777 3.240581 6.478698 22 H 7.139597 6.846612 7.896965 2.592033 6.166650 11 12 13 14 15 11 O 0.000000 12 O 2.268986 0.000000 13 O 4.526533 4.395871 0.000000 14 O 4.141738 5.097852 2.268981 0.000000 15 C 4.013439 5.124002 2.718767 1.453358 0.000000 16 H 4.701829 6.082785 3.694890 2.007231 1.094918 17 H 4.618068 5.336069 2.427102 2.110649 1.095101 18 H 3.036270 4.337474 3.076763 2.066258 1.096267 19 C 2.705438 1.451308 5.307024 5.967393 5.658651 20 H 3.026991 2.067105 4.918579 5.699922 5.188187 21 H 3.696340 2.005385 6.005310 6.892529 6.655247 22 H 2.431620 2.108095 5.938214 6.220317 5.845160 16 17 18 19 20 16 H 0.000000 17 H 1.815108 0.000000 18 H 1.813710 1.808657 0.000000 19 C 6.558932 5.785782 4.747542 0.000000 20 H 6.096199 5.153591 4.326457 1.094668 0.000000 21 H 7.592396 6.712979 5.788996 1.095095 1.812876 22 H 6.624155 6.124348 4.829582 1.095642 1.805817 21 22 21 H 0.000000 22 H 1.815619 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3847276 0.5878895 0.5148753 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2451107622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000220 0.000024 -0.000122 Rot= 1.000000 0.000026 0.000048 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) = -0.217699169521 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.37D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=5.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.62D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039401 -0.000799401 0.000428292 2 1 0.000033320 -0.000145256 0.000031221 3 6 -0.000395814 -0.000178395 0.000293695 4 1 -0.000078387 0.000044198 0.000028599 5 6 -0.000182107 -0.000080709 -0.000148495 6 1 -0.000036067 -0.000001996 -0.000025731 7 6 0.000390284 0.000171389 -0.000448915 8 1 0.000046921 0.000040435 -0.000081656 9 6 -0.000415398 -0.000046826 0.000018516 10 6 0.000795486 0.000056575 0.000059234 11 8 -0.001096162 0.001214669 -0.000586492 12 8 -0.000491452 -0.000549306 0.000066666 13 8 0.001991063 0.000176658 0.000685592 14 8 0.000332999 -0.000199499 0.000031708 15 6 0.000329313 -0.000301096 0.000610968 16 1 0.000028614 -0.000053390 0.000070593 17 1 0.000024963 0.000010541 0.000071978 18 1 0.000029663 -0.000040295 0.000043316 19 6 -0.000987697 0.000495784 -0.000878383 20 1 -0.000154816 0.000018156 -0.000108659 21 1 -0.000079715 0.000064004 -0.000087696 22 1 -0.000045611 0.000103759 -0.000074352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001991063 RMS 0.000447987 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005151205 at pt 71 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.28804 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661146 1.129963 0.067810 2 1 0 -0.734406 1.242170 1.158817 3 6 0 0.394724 1.564476 -0.629425 4 1 0 0.455666 1.521210 -1.722906 5 6 0 1.616612 1.997739 0.077265 6 1 0 1.895163 3.050255 0.009954 7 6 0 2.325649 1.087982 0.755951 8 1 0 3.244187 1.300136 1.301596 9 6 0 -1.742147 0.323782 -0.527655 10 6 0 1.869123 -0.330873 0.797453 11 8 0 -1.774957 -0.260268 -1.587215 12 8 0 -2.750687 0.216710 0.404809 13 8 0 1.309871 -0.931050 1.682170 14 8 0 2.158061 -0.901066 -0.422110 15 6 0 1.622938 -2.225965 -0.687770 16 1 0 2.305433 -2.620474 -1.447639 17 1 0 1.621959 -2.839222 0.219554 18 1 0 0.607963 -2.097202 -1.081401 19 6 0 -3.789490 -0.763382 0.146418 20 1 0 -3.420689 -1.736958 0.484656 21 1 0 -4.622539 -0.408397 0.762233 22 1 0 -4.048768 -0.788523 -0.917842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099206 0.000000 3 C 1.337834 2.139305 0.000000 4 H 2.146394 3.130250 1.096032 0.000000 5 C 2.437479 2.695909 1.476529 2.194423 0.000000 6 H 3.197747 3.391709 2.206278 2.722670 1.090830 7 C 3.065330 3.090310 2.423796 3.135164 1.338285 8 H 4.099123 3.981576 3.452269 4.119749 2.152820 9 C 1.474133 2.168678 2.473034 2.773597 3.801226 10 C 3.011426 3.063236 2.793239 3.432241 2.450483 11 O 2.431548 3.298600 2.992418 2.857928 4.401344 12 O 2.305164 2.384425 3.574874 4.063200 4.727859 13 O 3.277017 3.029167 3.522588 4.282265 3.353747 14 O 3.508993 3.931814 3.038295 3.233827 2.990922 15 C 4.129188 4.582021 3.984891 4.058983 4.292435 16 H 5.016269 5.563655 4.672697 4.544332 4.911996 17 H 4.581487 4.805459 4.649670 4.913935 4.839057 18 H 3.653206 4.239332 3.695624 3.677992 4.373605 19 C 3.657522 3.792193 4.850619 5.170598 6.070791 20 H 4.001009 4.067654 5.167013 5.524049 6.283974 21 H 4.305973 4.242549 5.567932 5.973899 6.722029 22 H 4.015978 4.406951 5.036309 5.125712 6.391402 6 7 8 9 10 6 H 0.000000 7 C 2.142976 0.000000 8 H 2.559515 1.089243 0.000000 9 C 4.577412 4.333429 5.400273 0.000000 10 C 3.471722 1.491069 2.192065 3.902020 0.000000 11 O 5.194256 4.911535 5.997658 1.210314 4.355566 12 O 5.456080 5.162519 6.157641 1.377717 4.668690 13 O 4.357713 2.442576 2.977350 3.971491 1.206525 14 O 3.983558 2.317806 2.999354 4.089378 1.376931 15 C 5.329111 3.682441 4.361125 4.225002 2.420303 16 H 5.869418 4.313799 4.879625 5.089000 3.236214 17 H 5.899535 4.025647 4.575667 4.677619 2.585899 18 H 5.417033 4.058535 4.916326 3.419183 2.870634 19 C 6.846731 6.418255 7.420590 2.414107 5.712339 20 H 7.169451 6.408922 7.369661 2.844103 5.482430 21 H 7.416781 7.107496 8.068170 3.239839 6.492221 22 H 7.136339 6.852448 7.904150 2.590361 6.178440 11 12 13 14 15 11 O 0.000000 12 O 2.268858 0.000000 13 O 4.544777 4.408756 0.000000 14 O 4.151713 5.101864 2.268992 0.000000 15 C 4.027239 5.127278 2.718719 1.453371 0.000000 16 H 4.715892 6.086503 3.693373 2.007435 1.094914 17 H 4.631896 5.337890 2.424410 2.110826 1.095136 18 H 3.050980 4.340914 3.080570 2.065965 1.096221 19 C 2.704986 1.451364 5.328238 5.976248 5.668279 20 H 3.030132 2.066905 4.945879 5.713440 5.201142 21 H 3.694668 2.005577 6.026021 6.900864 6.664236 22 H 2.428442 2.108296 5.957800 6.227611 5.855546 16 17 18 19 20 16 H 0.000000 17 H 1.815082 0.000000 18 H 1.813656 1.808664 0.000000 19 C 6.567944 5.796398 4.756491 0.000000 20 H 6.107605 5.168516 4.337320 1.094654 0.000000 21 H 7.600895 6.722883 5.797343 1.095086 1.812888 22 H 6.634199 6.136463 4.839889 1.095676 1.805827 21 22 21 H 0.000000 22 H 1.815588 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3857677 0.5859225 0.5134797 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0847679319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000212 0.000026 -0.000117 Rot= 1.000000 0.000026 0.000048 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) = -0.217879702465 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.41D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035123 -0.000791831 0.000406773 2 1 0.000033343 -0.000143928 0.000028479 3 6 -0.000389638 -0.000172237 0.000280994 4 1 -0.000077222 0.000044600 0.000028325 5 6 -0.000184694 -0.000079687 -0.000144764 6 1 -0.000035584 -0.000002090 -0.000024860 7 6 0.000365670 0.000166665 -0.000433312 8 1 0.000043945 0.000039571 -0.000078640 9 6 -0.000406522 -0.000048186 0.000011831 10 6 0.000770392 0.000053484 0.000059052 11 8 -0.001084428 0.001202939 -0.000575854 12 8 -0.000470903 -0.000546119 0.000067080 13 8 0.001959086 0.000161120 0.000668990 14 8 0.000309778 -0.000187242 0.000028882 15 6 0.000353546 -0.000305441 0.000605810 16 1 0.000031666 -0.000051604 0.000069867 17 1 0.000028874 0.000010001 0.000071194 18 1 0.000031372 -0.000043368 0.000043366 19 6 -0.000968457 0.000504484 -0.000850978 20 1 -0.000152648 0.000019783 -0.000107628 21 1 -0.000076726 0.000064640 -0.000083519 22 1 -0.000045727 0.000104445 -0.000071089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959086 RMS 0.000440203 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005323438 at pt 71 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.46522 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661437 1.123818 0.070934 2 1 0 -0.731376 1.229029 1.162795 3 6 0 0.391755 1.563178 -0.627307 4 1 0 0.448730 1.525387 -1.721288 5 6 0 1.615124 1.997177 0.076124 6 1 0 1.891891 3.050200 0.007669 7 6 0 2.328444 1.089235 0.752650 8 1 0 3.248596 1.303846 1.294704 9 6 0 -1.745293 0.323515 -0.527400 10 6 0 1.875099 -0.330397 0.797821 11 8 0 -1.781279 -0.253385 -1.590784 12 8 0 -2.753315 0.213621 0.405263 13 8 0 1.321175 -0.930221 1.686151 14 8 0 2.159832 -0.902117 -0.421983 15 6 0 1.625771 -2.228366 -0.683072 16 1 0 2.308611 -2.625292 -1.441366 17 1 0 1.624803 -2.838533 0.226376 18 1 0 0.610902 -2.101373 -1.077420 19 6 0 -3.797044 -0.759424 0.139881 20 1 0 -3.434503 -1.736347 0.475175 21 1 0 -4.629883 -0.402366 0.754764 22 1 0 -4.053528 -0.778866 -0.925209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099145 0.000000 3 C 1.337832 2.139520 0.000000 4 H 2.146110 3.130241 1.096114 0.000000 5 C 2.438342 2.697585 1.476414 2.194025 0.000000 6 H 3.199131 3.395955 2.205637 2.719753 1.090937 7 C 3.066810 3.090349 2.424803 3.137502 1.338235 8 H 4.101022 3.982859 3.452958 4.121230 2.152644 9 C 1.474188 2.169041 2.472594 2.771931 3.802339 10 C 3.012827 3.059203 2.795877 3.438658 2.450721 11 O 2.431468 3.298794 2.991699 2.855521 4.402176 12 O 2.305686 2.386032 3.574769 4.061532 4.729975 13 O 3.280055 3.024769 3.526039 4.289733 3.353841 14 O 3.508125 3.925861 3.040713 3.241734 2.991775 15 C 4.127589 4.573505 3.987695 4.068658 4.293216 16 H 5.016380 5.556884 4.677640 4.556934 4.914358 17 H 4.577258 4.793070 4.650188 4.921416 4.838053 18 H 3.652317 4.232239 3.698589 3.687038 4.374612 19 C 3.658330 3.794551 4.850680 5.168259 6.074081 20 H 4.004229 4.071016 5.171323 5.526559 6.292628 21 H 4.306440 4.245739 5.566897 5.969873 6.724468 22 H 4.014821 4.407732 5.033335 5.119927 6.390829 6 7 8 9 10 6 H 0.000000 7 C 2.142653 0.000000 8 H 2.558683 1.089293 0.000000 9 C 4.577140 4.338223 5.405556 0.000000 10 C 3.471751 1.490945 2.191834 3.910377 0.000000 11 O 5.192389 4.917736 6.004219 1.210328 4.368119 12 O 5.457307 5.168332 6.164627 1.377696 4.676780 13 O 4.357381 2.442174 2.976447 3.984330 1.206545 14 O 3.984621 2.318118 2.999782 4.094299 1.376902 15 C 5.330216 3.682597 4.361385 4.230887 2.420226 16 H 5.872356 4.314141 4.879322 5.095579 3.235496 17 H 5.898843 4.024852 4.575733 4.682336 2.584559 18 H 5.418215 4.059444 4.917308 3.425530 2.872469 19 C 6.847970 6.427645 7.431806 2.414064 5.726269 20 H 7.176355 6.424364 7.387706 2.846334 5.502060 21 H 7.417001 7.116403 8.079179 3.239091 6.505523 22 H 7.133023 6.858176 7.911177 2.588716 6.190200 11 12 13 14 15 11 O 0.000000 12 O 2.268734 0.000000 13 O 4.563073 4.421597 0.000000 14 O 4.161647 5.105705 2.269000 0.000000 15 C 4.041347 5.130709 2.718672 1.453384 0.000000 16 H 4.730271 6.090366 3.691836 2.007638 1.094911 17 H 4.646123 5.339997 2.421733 2.111003 1.095171 18 H 3.066126 4.344594 3.084382 2.065671 1.096174 19 C 2.704549 1.451418 5.349420 5.985016 5.678201 20 H 3.033235 2.066708 4.973206 5.726903 5.214402 21 H 3.693012 2.005767 6.046587 6.909032 6.673445 22 H 2.425332 2.108493 5.977420 6.234924 5.866355 16 17 18 19 20 16 H 0.000000 17 H 1.815055 0.000000 18 H 1.813605 1.808670 0.000000 19 C 6.577296 5.807461 4.765777 0.000000 20 H 6.119371 5.183946 4.348459 1.094640 0.000000 21 H 7.609671 6.733143 5.805976 1.095077 1.812901 22 H 6.644736 6.149132 4.850680 1.095710 1.805835 21 22 21 H 0.000000 22 H 1.815558 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3867818 0.5839684 0.5120914 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9246142670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000205 0.000027 -0.000112 Rot= 1.000000 0.000026 0.000048 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) = -0.218057159220 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=5.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000031582 -0.000783767 0.000385595 2 1 0.000033241 -0.000142467 0.000025791 3 6 -0.000383491 -0.000166813 0.000268812 4 1 -0.000076016 0.000044821 0.000028067 5 6 -0.000187104 -0.000078931 -0.000140895 6 1 -0.000035139 -0.000002191 -0.000023984 7 6 0.000342413 0.000162000 -0.000418038 8 1 0.000041122 0.000038738 -0.000075713 9 6 -0.000398283 -0.000049091 0.000005031 10 6 0.000746535 0.000050402 0.000059005 11 8 -0.001073026 0.001191573 -0.000565534 12 8 -0.000451728 -0.000542401 0.000066678 13 8 0.001927076 0.000146742 0.000652456 14 8 0.000289085 -0.000176328 0.000026950 15 6 0.000376002 -0.000308972 0.000600257 16 1 0.000034438 -0.000049821 0.000069026 17 1 0.000032546 0.000009448 0.000070322 18 1 0.000032970 -0.000046112 0.000043472 19 6 -0.000949101 0.000511826 -0.000823575 20 1 -0.000150342 0.000021332 -0.000106521 21 1 -0.000073785 0.000065056 -0.000079356 22 1 -0.000045831 0.000104954 -0.000067846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927076 RMS 0.000432613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005492445 at pt 71 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.64241 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661710 1.117632 0.073947 2 1 0 -0.728305 1.215797 1.166613 3 6 0 0.388787 1.561899 -0.625247 4 1 0 0.441790 1.529655 -1.719685 5 6 0 1.613593 1.996607 0.074995 6 1 0 1.888602 3.050129 0.005426 7 6 0 2.331107 1.090474 0.749411 8 1 0 3.252805 1.307542 1.287955 9 6 0 -1.748429 0.323238 -0.527191 10 6 0 1.880994 -0.329936 0.798194 11 8 0 -1.787643 -0.246449 -1.594358 12 8 0 -2.755877 0.210503 0.405723 13 8 0 1.332484 -0.929461 1.690105 14 8 0 2.161518 -0.903124 -0.421862 15 6 0 1.628826 -2.230835 -0.678339 16 1 0 2.312084 -2.630024 -1.435060 17 1 0 1.628037 -2.837889 0.233232 18 1 0 0.614021 -2.105862 -1.073369 19 6 0 -3.804576 -0.755343 0.133447 20 1 0 -3.448330 -1.735620 0.465641 21 1 0 -4.637078 -0.396194 0.747554 22 1 0 -4.058387 -0.769000 -0.932408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099086 0.000000 3 C 1.337830 2.139730 0.000000 4 H 2.145831 3.130231 1.096195 0.000000 5 C 2.439180 2.699218 1.476299 2.193636 0.000000 6 H 3.200520 3.400195 2.204999 2.716820 1.091045 7 C 3.068215 3.090270 2.425806 3.139878 1.338185 8 H 4.102842 3.984016 3.453642 4.122746 2.152464 9 C 1.474241 2.169398 2.472163 2.770297 3.803417 10 C 3.014188 3.055072 2.798554 3.445156 2.450983 11 O 2.431396 3.298988 2.991011 2.853179 4.403004 12 O 2.306186 2.387596 3.574644 4.059877 4.731999 13 O 3.283195 3.020436 3.529632 4.297355 3.354024 14 O 3.507121 3.919714 3.043071 3.249649 2.992578 15 C 4.126103 4.564996 3.990658 4.078572 4.294067 16 H 5.016521 5.550047 4.682637 4.569677 4.916693 17 H 4.573233 4.780787 4.650900 4.929149 4.837106 18 H 3.651676 4.225255 3.701893 3.696535 4.375858 19 C 3.659124 3.796876 4.850724 5.165941 6.077269 20 H 4.007459 4.074403 5.175629 5.529079 6.301205 21 H 4.306851 4.248838 5.565791 5.965825 6.726716 22 H 4.013670 4.408487 5.030387 5.114218 6.390211 6 7 8 9 10 6 H 0.000000 7 C 2.142328 0.000000 8 H 2.557839 1.089346 0.000000 9 C 4.576855 4.342923 5.410726 0.000000 10 C 3.471797 1.490821 2.191590 3.918672 0.000000 11 O 5.190521 4.923893 6.010718 1.210341 4.380658 12 O 5.458470 5.173962 6.171393 1.377675 4.684728 13 O 4.357126 2.441781 2.975490 3.997210 1.206565 14 O 3.985632 2.318421 3.000237 4.099115 1.376871 15 C 5.331379 3.682766 4.361620 4.236979 2.420156 16 H 5.875243 4.314439 4.878954 5.102328 3.234760 17 H 5.898181 4.024026 4.575686 4.687376 2.583215 18 H 5.419649 4.060477 4.918369 3.432201 2.874349 19 C 6.849108 6.436852 7.442783 2.414026 5.740084 20 H 7.183177 6.439661 7.405555 2.848557 5.521615 21 H 7.417033 7.125012 8.089809 3.238341 6.518605 22 H 7.129653 6.863804 7.918054 2.587101 6.201936 11 12 13 14 15 11 O 0.000000 12 O 2.268613 0.000000 13 O 4.581419 4.434395 0.000000 14 O 4.171552 5.109387 2.269008 0.000000 15 C 4.055754 5.134291 2.718624 1.453396 0.000000 16 H 4.744952 6.094368 3.690283 2.007841 1.094907 17 H 4.660742 5.342392 2.419075 2.111177 1.095206 18 H 3.081694 4.348502 3.088186 2.065378 1.096128 19 C 2.704126 1.451469 5.370558 5.993704 5.688404 20 H 3.036298 2.066514 5.000539 5.740306 5.227948 21 H 3.691375 2.005953 6.066997 6.917039 6.682861 22 H 2.422295 2.108685 5.997068 6.242265 5.877577 16 17 18 19 20 16 H 0.000000 17 H 1.815029 0.000000 18 H 1.813556 1.808673 0.000000 19 C 6.586971 5.818955 4.775385 0.000000 20 H 6.131476 5.199857 4.359854 1.094627 0.000000 21 H 7.618705 6.743743 5.814874 1.095068 1.812915 22 H 6.655748 6.162341 4.861941 1.095743 1.805842 21 22 21 H 0.000000 22 H 1.815527 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3877714 0.5820266 0.5107099 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7646243597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000197 0.000029 -0.000106 Rot= 1.000000 0.000027 0.000047 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) = -0.218231600560 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.57D-07 Max=5.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.12D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000028726 -0.000775170 0.000364776 2 1 0.000033021 -0.000140872 0.000023167 3 6 -0.000377353 -0.000162076 0.000257118 4 1 -0.000074767 0.000044868 0.000027817 5 6 -0.000189328 -0.000078434 -0.000136940 6 1 -0.000034727 -0.000002301 -0.000023117 7 6 0.000320421 0.000157350 -0.000403085 8 1 0.000038445 0.000037928 -0.000072872 9 6 -0.000390619 -0.000049576 -0.000001856 10 6 0.000723822 0.000047377 0.000059071 11 8 -0.001061877 0.001180534 -0.000555429 12 8 -0.000433826 -0.000538204 0.000065571 13 8 0.001895024 0.000133442 0.000636030 14 8 0.000270712 -0.000166662 0.000025820 15 6 0.000396772 -0.000311723 0.000594320 16 1 0.000036949 -0.000048049 0.000068074 17 1 0.000035991 0.000008886 0.000069374 18 1 0.000034461 -0.000048543 0.000043622 19 6 -0.000929668 0.000517863 -0.000796259 20 1 -0.000147915 0.000022801 -0.000105346 21 1 -0.000070896 0.000065264 -0.000075225 22 1 -0.000045916 0.000105297 -0.000064630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895024 RMS 0.000425189 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005657968 at pt 71 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.81960 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661967 1.111411 0.076846 2 1 0 -0.725206 1.202488 1.170267 3 6 0 0.385819 1.560634 -0.623245 4 1 0 0.434853 1.534000 -1.718097 5 6 0 1.612019 1.996028 0.073881 6 1 0 1.885292 3.050041 0.003228 7 6 0 2.333643 1.091701 0.746233 8 1 0 3.256822 1.311223 1.281346 9 6 0 -1.751559 0.322954 -0.527031 10 6 0 1.886812 -0.329489 0.798571 11 8 0 -1.794052 -0.239460 -1.597937 12 8 0 -2.758377 0.207359 0.406185 13 8 0 1.343794 -0.928767 1.694030 14 8 0 2.163130 -0.904091 -0.421745 15 6 0 1.632096 -2.233368 -0.673573 16 1 0 2.315840 -2.634667 -1.428733 17 1 0 1.631650 -2.837292 0.240116 18 1 0 0.617314 -2.110650 -1.069242 19 6 0 -3.812083 -0.751147 0.127121 20 1 0 -3.462158 -1.734778 0.456059 21 1 0 -4.644120 -0.389897 0.740611 22 1 0 -4.063344 -0.758936 -0.939431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099029 0.000000 3 C 1.337829 2.139937 0.000000 4 H 2.145557 3.130221 1.096273 0.000000 5 C 2.439994 2.700813 1.476184 2.193256 0.000000 6 H 3.201911 3.404428 2.204363 2.713874 1.091152 7 C 3.069552 3.090087 2.426806 3.142286 1.338136 8 H 4.104589 3.985060 3.454320 4.124293 2.152279 9 C 1.474294 2.169748 2.471739 2.768694 3.804462 10 C 3.015519 3.050860 2.801269 3.451724 2.451269 11 O 2.431330 3.299182 2.990351 2.850897 4.403828 12 O 2.306666 2.389119 3.574500 4.058234 4.733934 13 O 3.286440 3.016179 3.533355 4.305115 3.354289 14 O 3.505997 3.913395 3.045375 3.257570 2.993335 15 C 4.124731 4.556504 3.993769 4.088702 4.294983 16 H 5.016693 5.543151 4.687680 4.582536 4.918999 17 H 4.569420 4.768624 4.651801 4.937117 4.836218 18 H 3.651267 4.218370 3.705514 3.706451 4.377325 19 C 3.659901 3.799165 4.850749 5.163641 6.080353 20 H 4.010693 4.077809 5.179919 5.531596 6.309694 21 H 4.307208 4.251844 5.564617 5.961760 6.728777 22 H 4.012528 4.409215 5.027468 5.108586 6.389552 6 7 8 9 10 6 H 0.000000 7 C 2.142002 0.000000 8 H 2.556984 1.089401 0.000000 9 C 4.576556 4.347534 5.415790 0.000000 10 C 3.471858 1.490698 2.191332 3.926913 0.000000 11 O 5.188652 4.930009 6.017159 1.210353 4.393189 12 O 5.459567 5.179418 6.177948 1.377657 4.692543 13 O 4.356942 2.441395 2.974481 4.010129 1.206586 14 O 3.986597 2.318713 3.000716 4.103841 1.376840 15 C 5.332595 3.682947 4.361831 4.243275 2.420091 16 H 5.878077 4.314698 4.878527 5.109239 3.234006 17 H 5.897554 4.023175 4.575535 4.692737 2.581871 18 H 5.421318 4.061624 4.919500 3.439183 2.876262 19 C 6.850143 6.445878 7.453524 2.413994 5.753785 20 H 7.189907 6.454804 7.423200 2.850767 5.541085 21 H 7.416880 7.133326 8.100067 3.237589 6.531468 22 H 7.126232 6.869336 7.924786 2.585519 6.213649 11 12 13 14 15 11 O 0.000000 12 O 2.268496 0.000000 13 O 4.599812 4.447150 0.000000 14 O 4.181441 5.112927 2.269014 0.000000 15 C 4.070455 5.138024 2.718575 1.453407 0.000000 16 H 4.759922 6.098502 3.688715 2.008044 1.094903 17 H 4.675746 5.345075 2.416443 2.111350 1.095241 18 H 3.097669 4.352625 3.091973 2.065087 1.096083 19 C 2.703719 1.451519 5.391644 6.002317 5.698875 20 H 3.039317 2.066323 5.027862 5.753646 5.241764 21 H 3.689759 2.006135 6.087241 6.924891 6.692473 22 H 2.419333 2.108873 6.016736 6.249644 5.889200 16 17 18 19 20 16 H 0.000000 17 H 1.815002 0.000000 18 H 1.813510 1.808676 0.000000 19 C 6.596952 5.830867 4.785299 0.000000 20 H 6.143899 5.216230 4.371488 1.094613 0.000000 21 H 7.627981 6.754667 5.824023 1.095060 1.812928 22 H 6.667217 6.176072 4.873658 1.095776 1.805848 21 22 21 H 0.000000 22 H 1.815497 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3887380 0.5800964 0.5093348 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6047725789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000190 0.000031 -0.000101 Rot= 1.000000 0.000027 0.000047 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) = -0.218403078186 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000026522 -0.000766028 0.000344344 2 1 0.000032689 -0.000139141 0.000020612 3 6 -0.000371208 -0.000157977 0.000245860 4 1 -0.000073477 0.000044745 0.000027567 5 6 -0.000191352 -0.000078179 -0.000132938 6 1 -0.000034340 -0.000002418 -0.000022260 7 6 0.000299627 0.000152724 -0.000388468 8 1 0.000035903 0.000037142 -0.000070115 9 6 -0.000383485 -0.000049653 -0.000008767 10 6 0.000702166 0.000044391 0.000059239 11 8 -0.001050902 0.001169772 -0.000545478 12 8 -0.000417095 -0.000533577 0.000063854 13 8 0.001862918 0.000121142 0.000619732 14 8 0.000254461 -0.000158138 0.000025413 15 6 0.000415943 -0.000313742 0.000588021 16 1 0.000039213 -0.000046288 0.000067021 17 1 0.000039217 0.000008321 0.000068355 18 1 0.000035849 -0.000050684 0.000043808 19 6 -0.000910186 0.000522642 -0.000769107 20 1 -0.000145380 0.000024189 -0.000104109 21 1 -0.000068064 0.000065274 -0.000071139 22 1 -0.000045977 0.000105484 -0.000061447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862918 RMS 0.000417910 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005819974 at pt 71 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.99679 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662215 1.105158 0.079631 2 1 0 -0.722086 1.189115 1.173755 3 6 0 0.382852 1.559380 -0.621298 4 1 0 0.427922 1.538408 -1.716520 5 6 0 1.610404 1.995438 0.072781 6 1 0 1.881959 3.049935 0.001076 7 6 0 2.336057 1.092913 0.743118 8 1 0 3.260651 1.314892 1.274877 9 6 0 -1.754686 0.322666 -0.526922 10 6 0 1.892557 -0.329059 0.798955 11 8 0 -1.800504 -0.232416 -1.601521 12 8 0 -2.760821 0.204191 0.406645 13 8 0 1.355102 -0.928135 1.697926 14 8 0 2.164676 -0.905024 -0.421626 15 6 0 1.635575 -2.235960 -0.668778 16 1 0 2.319863 -2.639218 -1.422396 17 1 0 1.635635 -2.836745 0.247020 18 1 0 0.620774 -2.115718 -1.065035 19 6 0 -3.819561 -0.746843 0.120906 20 1 0 -3.475973 -1.733821 0.446435 21 1 0 -4.651007 -0.383490 0.733941 22 1 0 -4.068399 -0.748683 -0.946274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098972 0.000000 3 C 1.337828 2.140140 0.000000 4 H 2.145288 3.130210 1.096350 0.000000 5 C 2.440787 2.702371 1.476068 2.192884 0.000000 6 H 3.203303 3.408648 2.203730 2.710918 1.091259 7 C 3.070830 3.089813 2.427804 3.144720 1.338087 8 H 4.106273 3.986005 3.454993 4.125866 2.152090 9 C 1.474346 2.170092 2.471323 2.767119 3.805475 10 C 3.016831 3.046586 2.804020 3.458353 2.451576 11 O 2.431271 3.299378 2.989719 2.848670 4.404647 12 O 2.307125 2.390600 3.574337 4.056604 4.735782 13 O 3.289791 3.012011 3.537202 4.312996 3.354632 14 O 3.504768 3.906923 3.047630 3.265490 2.994050 15 C 4.123472 4.548036 3.997021 4.099029 4.295960 16 H 5.016894 5.536206 4.692759 4.595487 4.921273 17 H 4.565822 4.756599 4.652887 4.945303 4.835390 18 H 3.651077 4.211577 3.709428 3.716754 4.378995 19 C 3.660662 3.801417 4.850753 5.161358 6.083333 20 H 4.013923 4.081230 5.184183 5.534098 6.318087 21 H 4.307512 4.254755 5.563377 5.957681 6.730654 22 H 4.011396 4.409920 5.024580 5.103034 6.388855 6 7 8 9 10 6 H 0.000000 7 C 2.141674 0.000000 8 H 2.556117 1.089457 0.000000 9 C 4.576239 4.352064 5.420756 0.000000 10 C 3.471933 1.490575 2.191062 3.935109 0.000000 11 O 5.186779 4.936088 6.023547 1.210363 4.405716 12 O 5.460599 5.184708 6.184303 1.377639 4.700233 13 O 4.356824 2.441017 2.973425 4.023088 1.206607 14 O 3.987518 2.318998 3.001218 4.108492 1.376809 15 C 5.333863 3.683140 4.362020 4.249772 2.420032 16 H 5.880857 4.314917 4.878047 5.116305 3.233237 17 H 5.896962 4.022303 4.575288 4.698419 2.580530 18 H 5.423205 4.062872 4.920693 3.446461 2.878201 19 C 6.851074 6.454726 7.464034 2.413967 5.767373 20 H 7.196534 6.469786 7.440636 2.852962 5.560463 21 H 7.416546 7.141352 8.109959 3.236836 6.544114 22 H 7.122761 6.874778 7.931382 2.583972 6.225344 11 12 13 14 15 11 O 0.000000 12 O 2.268384 0.000000 13 O 4.618249 4.459864 0.000000 14 O 4.191325 5.116337 2.269018 0.000000 15 C 4.085442 5.141903 2.718522 1.453418 0.000000 16 H 4.775166 6.102762 3.687137 2.008246 1.094900 17 H 4.691129 5.348046 2.413840 2.111521 1.095276 18 H 3.114039 4.356949 3.095730 2.064797 1.096037 19 C 2.703327 1.451566 5.412670 6.010861 5.709604 20 H 3.042291 2.066136 5.055160 5.766919 5.255832 21 H 3.688167 2.006314 6.107311 6.932595 6.702267 22 H 2.416449 2.109057 6.036419 6.257069 5.901213 16 17 18 19 20 16 H 0.000000 17 H 1.814975 0.000000 18 H 1.813466 1.808676 0.000000 19 C 6.607223 5.843181 4.795504 0.000000 20 H 6.156621 5.233043 4.383346 1.094600 0.000000 21 H 7.637482 6.765901 5.833405 1.095053 1.812942 22 H 6.679124 6.190311 4.885819 1.095808 1.805852 21 22 21 H 0.000000 22 H 1.815467 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3896833 0.5781772 0.5079656 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4450330577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000183 0.000032 -0.000096 Rot= 1.000000 0.000027 0.000046 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) = -0.218571635876 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=5.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.60D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000024938 -0.000756328 0.000324320 2 1 0.000032252 -0.000137275 0.000018130 3 6 -0.000365047 -0.000154484 0.000234998 4 1 -0.000072146 0.000044466 0.000027309 5 6 -0.000193157 -0.000078150 -0.000128924 6 1 -0.000033973 -0.000002544 -0.000021419 7 6 0.000279960 0.000148123 -0.000374183 8 1 0.000033489 0.000036375 -0.000067441 9 6 -0.000376820 -0.000049332 -0.000015638 10 6 0.000681466 0.000041435 0.000059516 11 8 -0.001040039 0.001159240 -0.000535624 12 8 -0.000401444 -0.000528566 0.000061607 13 8 0.001830761 0.000109777 0.000603581 14 8 0.000240156 -0.000150656 0.000025639 15 6 0.000433591 -0.000315074 0.000581375 16 1 0.000041245 -0.000044540 0.000065876 17 1 0.000042237 0.000007755 0.000067272 18 1 0.000037138 -0.000052551 0.000044022 19 6 -0.000890681 0.000526215 -0.000742187 20 1 -0.000142751 0.000025495 -0.000102817 21 1 -0.000065290 0.000065094 -0.000067111 22 1 -0.000046009 0.000105524 -0.000058301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830761 RMS 0.000410755 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005978811 at pt 71 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.17397 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662456 1.098880 0.082300 2 1 0 -0.718957 1.175691 1.177073 3 6 0 0.379887 1.558131 -0.619406 4 1 0 0.421003 1.542863 -1.714953 5 6 0 1.608747 1.994836 0.071698 6 1 0 1.878603 3.049809 -0.001031 7 6 0 2.338352 1.094110 0.740065 8 1 0 3.264298 1.318548 1.268548 9 6 0 -1.757813 0.322377 -0.526865 10 6 0 1.898234 -0.328644 0.799346 11 8 0 -1.807002 -0.225314 -1.605111 12 8 0 -2.763210 0.201001 0.407100 13 8 0 1.366404 -0.927561 1.701791 14 8 0 2.166166 -0.905927 -0.421501 15 6 0 1.639257 -2.238607 -0.663958 16 1 0 2.324140 -2.643673 -1.416058 17 1 0 1.639982 -2.836250 0.253936 18 1 0 0.624397 -2.121050 -1.060744 19 6 0 -3.827008 -0.742437 0.114805 20 1 0 -3.489764 -1.732752 0.436773 21 1 0 -4.657739 -0.376990 0.727551 22 1 0 -4.073548 -0.738253 -0.952933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098917 0.000000 3 C 1.337828 2.140340 0.000000 4 H 2.145023 3.130198 1.096425 0.000000 5 C 2.441560 2.703897 1.475951 2.192519 0.000000 6 H 3.204692 3.412853 2.203098 2.707954 1.091366 7 C 3.072056 3.089461 2.428799 3.147177 1.338038 8 H 4.107899 3.986865 3.455662 4.127460 2.151898 9 C 1.474397 2.170431 2.470914 2.765570 3.806458 10 C 3.018131 3.042267 2.806806 3.465033 2.451904 11 O 2.431220 3.299576 2.989110 2.846493 4.405462 12 O 2.307564 2.392039 3.574155 4.054987 4.737547 13 O 3.293248 3.007944 3.541163 4.320986 3.355047 14 O 3.503451 3.900321 3.049843 3.273406 2.994727 15 C 4.122329 4.539603 4.000402 4.109532 4.296994 16 H 5.017124 5.529223 4.697865 4.608509 4.923512 17 H 4.562447 4.744728 4.654154 4.953692 4.834623 18 H 3.651094 4.204869 3.713615 3.727414 4.380854 19 C 3.661406 3.803631 4.850737 5.159090 6.086210 20 H 4.017145 4.084661 5.188413 5.536576 6.326374 21 H 4.307763 4.257569 5.562074 5.953594 6.732351 22 H 4.010276 4.410600 5.021724 5.097564 6.388124 6 7 8 9 10 6 H 0.000000 7 C 2.141344 0.000000 8 H 2.555239 1.089515 0.000000 9 C 4.575905 4.356518 5.425630 0.000000 10 C 3.472022 1.490452 2.190781 3.943266 0.000000 11 O 5.184901 4.942134 6.029885 1.210372 4.418243 12 O 5.461567 5.189841 6.190465 1.377623 4.707807 13 O 4.356768 2.440646 2.972323 4.036085 1.206628 14 O 3.988401 2.319275 3.001741 4.113082 1.376776 15 C 5.335176 3.683343 4.362188 4.256468 2.419976 16 H 5.883583 4.315100 4.877520 5.123520 3.232456 17 H 5.896409 4.021414 4.574952 4.704422 2.579196 18 H 5.425294 4.064211 4.921942 3.454025 2.880159 19 C 6.851901 6.463398 7.474316 2.413946 5.780849 20 H 7.203050 6.484602 7.457857 2.855137 5.579740 21 H 7.416033 7.149096 8.119495 3.236085 6.556545 22 H 7.119244 6.880135 7.937846 2.582460 6.237023 11 12 13 14 15 11 O 0.000000 12 O 2.268275 0.000000 13 O 4.636729 4.472537 0.000000 14 O 4.201217 5.119631 2.269021 0.000000 15 C 4.100710 5.145927 2.718466 1.453428 0.000000 16 H 4.790672 6.107144 3.685550 2.008447 1.094897 17 H 4.706882 5.351304 2.411270 2.111689 1.095311 18 H 3.130791 4.361464 3.099450 2.064511 1.095992 19 C 2.702952 1.451612 5.433628 6.019342 5.720581 20 H 3.045216 2.065953 5.082417 5.780122 5.270137 21 H 3.686599 2.006490 6.127199 6.940156 6.712233 22 H 2.413643 2.109235 6.056111 6.264548 5.913604 16 17 18 19 20 16 H 0.000000 17 H 1.814948 0.000000 18 H 1.813425 1.808675 0.000000 19 C 6.617768 5.855884 4.805985 0.000000 20 H 6.169622 5.250279 4.395413 1.094586 0.000000 21 H 7.647192 6.777430 5.843005 1.095045 1.812956 22 H 6.691452 6.205042 4.898412 1.095840 1.805856 21 22 21 H 0.000000 22 H 1.815438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3906087 0.5762685 0.5066017 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2853793928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000175 0.000033 -0.000090 Rot= 1.000000 0.000027 0.000046 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) = -0.218737310553 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=5.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000023936 -0.000746065 0.000304724 2 1 0.000031714 -0.000135276 0.000015728 3 6 -0.000358847 -0.000151538 0.000224492 4 1 -0.000070777 0.000044031 0.000027037 5 6 -0.000194733 -0.000078337 -0.000124930 6 1 -0.000033623 -0.000002680 -0.000020592 7 6 0.000261353 0.000143545 -0.000360240 8 1 0.000031196 0.000035625 -0.000064844 9 6 -0.000370584 -0.000048631 -0.000022444 10 6 0.000661663 0.000038512 0.000059860 11 8 -0.001029225 0.001148899 -0.000525800 12 8 -0.000386791 -0.000523213 0.000058910 13 8 0.001798536 0.000099272 0.000587615 14 8 0.000227614 -0.000144119 0.000026431 15 6 0.000449791 -0.000315756 0.000574402 16 1 0.000043058 -0.000042809 0.000064647 17 1 0.000045059 0.000007192 0.000066131 18 1 0.000038332 -0.000054164 0.000044255 19 6 -0.000871176 0.000528631 -0.000715558 20 1 -0.000140042 0.000026717 -0.000101477 21 1 -0.000062576 0.000064736 -0.000063153 22 1 -0.000046008 0.000105427 -0.000055195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798536 RMS 0.000403706 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006131315 at pt 48 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.35116 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662696 1.092581 0.084852 2 1 0 -0.715827 1.162231 1.180218 3 6 0 0.376925 1.556884 -0.617570 4 1 0 0.414101 1.547352 -1.713396 5 6 0 1.607050 1.994218 0.070630 6 1 0 1.875221 3.049664 -0.003092 7 6 0 2.340533 1.095291 0.737075 8 1 0 3.267769 1.322192 1.262356 9 6 0 -1.760943 0.322091 -0.526861 10 6 0 1.903845 -0.328246 0.799746 11 8 0 -1.813546 -0.218154 -1.608705 12 8 0 -2.765551 0.197790 0.407547 13 8 0 1.377698 -0.927042 1.705624 14 8 0 2.167607 -0.906806 -0.421368 15 6 0 1.643136 -2.241305 -0.659113 16 1 0 2.328659 -2.648032 -1.409728 17 1 0 1.644684 -2.835808 0.260858 18 1 0 0.628177 -2.126628 -1.056365 19 6 0 -3.834419 -0.737938 0.108822 20 1 0 -3.503520 -1.731573 0.427077 21 1 0 -4.664315 -0.370411 0.721444 22 1 0 -4.078793 -0.727653 -0.959405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098863 0.000000 3 C 1.337829 2.140537 0.000000 4 H 2.144762 3.130185 1.096498 0.000000 5 C 2.442314 2.705392 1.475835 2.192160 0.000000 6 H 3.206077 3.417039 2.202468 2.704986 1.091474 7 C 3.073236 3.089044 2.429792 3.149652 1.337989 8 H 4.109476 3.987652 3.456325 4.129070 2.151701 9 C 1.474447 2.170765 2.470510 2.764045 3.807412 10 C 3.019429 3.037921 2.809624 3.471756 2.452252 11 O 2.431176 3.299779 2.988523 2.844359 4.406272 12 O 2.307983 2.393436 3.573955 4.053382 4.739231 13 O 3.296814 3.003991 3.545232 4.329070 3.355528 14 O 3.502060 3.893608 3.052017 3.281313 2.995368 15 C 4.121303 4.531215 4.003906 4.120190 4.298080 16 H 5.017385 5.522211 4.702989 4.621579 4.925715 17 H 4.559300 4.733028 4.655598 4.962268 4.833918 18 H 3.651306 4.198243 3.718055 3.738402 4.382886 19 C 3.662131 3.805805 4.850699 5.156836 6.088984 20 H 4.020353 4.088099 5.192599 5.539018 6.334548 21 H 4.307964 4.260285 5.560713 5.949501 6.733874 22 H 4.009170 4.411257 5.018903 5.092175 6.387360 6 7 8 9 10 6 H 0.000000 7 C 2.141013 0.000000 8 H 2.554351 1.089574 0.000000 9 C 4.575552 4.360903 5.430418 0.000000 10 C 3.472124 1.490329 2.190489 3.951391 0.000000 11 O 5.183013 4.948150 6.036176 1.210379 4.430774 12 O 5.462470 5.194823 6.196445 1.377609 4.715273 13 O 4.356768 2.440281 2.971180 4.049122 1.206650 14 O 3.989248 2.319545 3.002286 4.117623 1.376743 15 C 5.336533 3.683555 4.362338 4.263360 2.419924 16 H 5.886252 4.315248 4.876950 5.130879 3.231663 17 H 5.895896 4.020514 4.574535 4.710745 2.577874 18 H 5.427569 4.065631 4.923239 3.461862 2.882127 19 C 6.852623 6.471898 7.484375 2.413930 5.794213 20 H 7.209447 6.499247 7.474860 2.857290 5.598911 21 H 7.415349 7.156565 8.128681 3.235335 6.568763 22 H 7.115683 6.885413 7.944184 2.580986 6.248688 11 12 13 14 15 11 O 0.000000 12 O 2.268170 0.000000 13 O 4.655249 4.485172 0.000000 14 O 4.211127 5.122820 2.269022 0.000000 15 C 4.116251 5.150094 2.718405 1.453438 0.000000 16 H 4.806429 6.111642 3.683958 2.008646 1.094893 17 H 4.723000 5.354849 2.408737 2.111855 1.095346 18 H 3.147914 4.366159 3.103123 2.064227 1.095948 19 C 2.702592 1.451655 5.454513 6.027764 5.731793 20 H 3.048091 2.065773 5.109622 5.793253 5.284667 21 H 3.685059 2.006661 6.146900 6.947583 6.722360 22 H 2.410918 2.109409 6.075807 6.272089 5.926364 16 17 18 19 20 16 H 0.000000 17 H 1.814922 0.000000 18 H 1.813386 1.808673 0.000000 19 C 6.628574 5.868965 4.816730 0.000000 20 H 6.182885 5.267918 4.407673 1.094573 0.000000 21 H 7.657097 6.789241 5.852809 1.095038 1.812970 22 H 6.704184 6.220253 4.911425 1.095871 1.805858 21 22 21 H 0.000000 22 H 1.815409 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3915158 0.5743696 0.5052429 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1257854707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000169 0.000035 -0.000085 Rot= 1.000000 0.000027 0.000045 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) = -0.218900133226 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000023457 -0.000735238 0.000285587 2 1 0.000031083 -0.000133143 0.000013412 3 6 -0.000352603 -0.000149099 0.000214319 4 1 -0.000069368 0.000043450 0.000026748 5 6 -0.000196084 -0.000078713 -0.000120986 6 1 -0.000033282 -0.000002826 -0.000019791 7 6 0.000243748 0.000138977 -0.000346625 8 1 0.000029018 0.000034890 -0.000062328 9 6 -0.000364732 -0.000047603 -0.000029147 10 6 0.000642675 0.000035638 0.000060277 11 8 -0.001018413 0.001138709 -0.000515967 12 8 -0.000373062 -0.000517534 0.000055826 13 8 0.001766250 0.000089563 0.000571834 14 8 0.000216675 -0.000138439 0.000027716 15 6 0.000464614 -0.000315837 0.000567121 16 1 0.000044665 -0.000041098 0.000063341 17 1 0.000047692 0.000006633 0.000064936 18 1 0.000039438 -0.000055537 0.000044502 19 6 -0.000851698 0.000529940 -0.000689276 20 1 -0.000137256 0.000027861 -0.000100093 21 1 -0.000059928 0.000064208 -0.000059274 22 1 -0.000045974 0.000105197 -0.000052135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766250 RMS 0.000396749 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006283892 at pt 48 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.52835 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662937 1.086266 0.087287 2 1 0 -0.712706 1.148749 1.183190 3 6 0 0.373965 1.555635 -0.615787 4 1 0 0.407221 1.551861 -1.711846 5 6 0 1.605314 1.993584 0.069579 6 1 0 1.871813 3.049496 -0.005108 7 6 0 2.342604 1.096456 0.734147 8 1 0 3.271070 1.325825 1.256302 9 6 0 -1.764077 0.321809 -0.526910 10 6 0 1.909395 -0.327865 0.800155 11 8 0 -1.820136 -0.210932 -1.612303 12 8 0 -2.767846 0.194560 0.407984 13 8 0 1.388983 -0.926576 1.709425 14 8 0 2.169009 -0.907664 -0.421223 15 6 0 1.647207 -2.244051 -0.654247 16 1 0 2.333408 -2.652291 -1.403417 17 1 0 1.649734 -2.835421 0.267780 18 1 0 0.632108 -2.132438 -1.051894 19 6 0 -3.841795 -0.733351 0.102958 20 1 0 -3.517231 -1.730285 0.417351 21 1 0 -4.670735 -0.363768 0.715624 22 1 0 -4.084130 -0.716893 -0.965686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098810 0.000000 3 C 1.337829 2.140731 0.000000 4 H 2.144504 3.130171 1.096570 0.000000 5 C 2.443052 2.706860 1.475718 2.191808 0.000000 6 H 3.207455 3.421202 2.201840 2.702017 1.091582 7 C 3.074379 3.088574 2.430783 3.152139 1.337941 8 H 4.111009 3.988379 3.456985 4.130693 2.151501 9 C 1.474497 2.171095 2.470112 2.762542 3.808336 10 C 3.020735 3.033565 2.812473 3.478512 2.452617 11 O 2.431140 3.299987 2.987956 2.842264 4.407077 12 O 2.308382 2.394791 3.573739 4.051789 4.740837 13 O 3.300491 3.000165 3.549400 4.337234 3.356073 14 O 3.500609 3.886805 3.054158 3.289204 2.995977 15 C 4.120395 4.522882 4.007523 4.130984 4.299213 16 H 5.017678 5.515183 4.708122 4.634675 4.927879 17 H 4.556386 4.721515 4.657214 4.971016 4.833275 18 H 3.651703 4.191695 3.722729 3.749689 4.385076 19 C 3.662839 3.807939 4.850638 5.154594 6.091657 20 H 4.023543 4.091541 5.196735 5.541415 6.342603 21 H 4.308115 4.262901 5.559296 5.945409 6.735227 22 H 4.008079 4.411892 5.016117 5.086869 6.386567 6 7 8 9 10 6 H 0.000000 7 C 2.140680 0.000000 8 H 2.553452 1.089635 0.000000 9 C 4.575178 4.365223 5.435126 0.000000 10 C 3.472237 1.490207 2.190187 3.959492 0.000000 11 O 5.181115 4.954139 6.042424 1.210386 4.443312 12 O 5.463309 5.199663 6.202250 1.377596 4.722638 13 O 4.356822 2.439922 2.969997 4.062197 1.206671 14 O 3.990062 2.319809 3.002849 4.122128 1.376710 15 C 5.337928 3.683776 4.362470 4.270447 2.419876 16 H 5.888863 4.315363 4.876342 5.138377 3.230862 17 H 5.895425 4.019605 4.574043 4.717387 2.576564 18 H 5.430016 4.067123 4.924577 3.469963 2.884099 19 C 6.853242 6.480229 7.494214 2.413919 5.807468 20 H 7.215717 6.513715 7.491640 2.859417 5.617970 21 H 7.414497 7.163765 8.137526 3.234589 6.580771 22 H 7.112078 6.890615 7.950402 2.579549 6.260342 11 12 13 14 15 11 O 0.000000 12 O 2.268069 0.000000 13 O 4.673806 4.497768 0.000000 14 O 4.221064 5.125917 2.269022 0.000000 15 C 4.132059 5.154402 2.718339 1.453447 0.000000 16 H 4.822426 6.116250 3.682365 2.008844 1.094890 17 H 4.739478 5.358680 2.406246 2.112018 1.095380 18 H 3.165398 4.371024 3.106741 2.063948 1.095904 19 C 2.702249 1.451697 5.475317 6.036134 5.743232 20 H 3.050912 2.065598 5.136763 5.806310 5.299406 21 H 3.683548 2.006828 6.166407 6.954880 6.732638 22 H 2.408274 2.109578 6.095503 6.279696 5.939481 16 17 18 19 20 16 H 0.000000 17 H 1.814895 0.000000 18 H 1.813349 1.808669 0.000000 19 C 6.639625 5.882410 4.827726 0.000000 20 H 6.196391 5.285945 4.420116 1.094560 0.000000 21 H 7.667183 6.801320 5.862803 1.095031 1.812983 22 H 6.717303 6.235928 4.924846 1.095901 1.805860 21 22 21 H 0.000000 22 H 1.815381 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3924061 0.5724801 0.5038886 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9662258620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000162 0.000036 -0.000079 Rot= 1.000000 0.000027 0.000045 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) = -0.219060129857 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=5.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.59D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000023494 -0.000723850 0.000266914 2 1 0.000030364 -0.000130885 0.000011185 3 6 -0.000346303 -0.000147132 0.000204434 4 1 -0.000067923 0.000042733 0.000026433 5 6 -0.000197182 -0.000079276 -0.000117109 6 1 -0.000032950 -0.000002979 -0.000019009 7 6 0.000227085 0.000134429 -0.000333350 8 1 0.000026945 0.000034168 -0.000059883 9 6 -0.000359224 -0.000046213 -0.000035704 10 6 0.000624434 0.000032799 0.000060750 11 8 -0.001007547 0.001128621 -0.000506081 12 8 -0.000360184 -0.000511580 0.000052419 13 8 0.001733900 0.000080593 0.000556264 14 8 0.000207191 -0.000133533 0.000029421 15 6 0.000478123 -0.000315353 0.000559550 16 1 0.000046079 -0.000039408 0.000061967 17 1 0.000050147 0.000006086 0.000063696 18 1 0.000040454 -0.000056691 0.000044757 19 6 -0.000832259 0.000530183 -0.000663380 20 1 -0.000134413 0.000028921 -0.000098671 21 1 -0.000057342 0.000063520 -0.000055483 22 1 -0.000045900 0.000104847 -0.000049121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733900 RMS 0.000389869 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006433509 at pt 48 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.70554 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663185 1.079942 0.089604 2 1 0 -0.709602 1.135258 1.185986 3 6 0 0.371010 1.554379 -0.614058 4 1 0 0.400368 1.556375 -1.710304 5 6 0 1.603538 1.992931 0.068544 6 1 0 1.868376 3.049306 -0.007078 7 6 0 2.344568 1.097603 0.731281 8 1 0 3.274204 1.329447 1.250383 9 6 0 -1.767220 0.321536 -0.527014 10 6 0 1.914886 -0.327501 0.800573 11 8 0 -1.826772 -0.203648 -1.615905 12 8 0 -2.770099 0.191312 0.408407 13 8 0 1.400255 -0.926159 1.713193 14 8 0 2.170378 -0.908505 -0.421063 15 6 0 1.651466 -2.246842 -0.649363 16 1 0 2.338374 -2.656448 -1.397131 17 1 0 1.655125 -2.835089 0.274696 18 1 0 0.636188 -2.138463 -1.047328 19 6 0 -3.849131 -0.728684 0.097215 20 1 0 -3.530888 -1.728893 0.407597 21 1 0 -4.677000 -0.357076 0.710093 22 1 0 -4.089559 -0.705981 -0.971776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098758 0.000000 3 C 1.337830 2.140922 0.000000 4 H 2.144249 3.130155 1.096641 0.000000 5 C 2.443773 2.708302 1.475602 2.191461 0.000000 6 H 3.208823 3.425340 2.201213 2.699050 1.091689 7 C 3.075490 3.088063 2.431772 3.154635 1.337893 8 H 4.112504 3.989056 3.457640 4.132323 2.151297 9 C 1.474547 2.171420 2.469717 2.761058 3.809233 10 C 3.022056 3.029215 2.815353 3.485292 2.453001 11 O 2.431110 3.300201 2.987407 2.840201 4.407874 12 O 2.308763 2.396104 3.573507 4.050210 4.742367 13 O 3.304280 2.996478 3.553661 4.345466 3.356677 14 O 3.499112 3.879931 3.056268 3.297076 2.996557 15 C 4.119608 4.514615 4.011246 4.141895 4.300391 16 H 5.018003 5.508148 4.713257 4.647776 4.930002 17 H 4.553712 4.710206 4.658999 4.979919 4.832695 18 H 3.652276 4.185223 3.727617 3.761247 4.387409 19 C 3.663528 3.810031 4.850554 5.152364 6.094227 20 H 4.026711 4.094986 5.200814 5.543759 6.350533 21 H 4.308218 4.265417 5.557827 5.941321 6.736415 22 H 4.007005 4.412506 5.013368 5.081646 6.385746 6 7 8 9 10 6 H 0.000000 7 C 2.140345 0.000000 8 H 2.552543 1.089698 0.000000 9 C 4.574781 4.369483 5.439759 0.000000 10 C 3.472361 1.490085 2.189875 3.967573 0.000000 11 O 5.179204 4.960102 6.048631 1.210392 4.455862 12 O 5.464084 5.204367 6.207888 1.377584 4.729910 13 O 4.356924 2.439568 2.968776 4.075311 1.206694 14 O 3.990847 2.320067 3.003430 4.126609 1.376676 15 C 5.339360 3.684003 4.362585 4.277727 2.419829 16 H 5.891416 4.315447 4.875702 5.146008 3.230053 17 H 5.894996 4.018691 4.573482 4.724348 2.575271 18 H 5.432620 4.068678 4.925952 3.478317 2.886068 19 C 6.853756 6.488395 7.503838 2.413913 5.820614 20 H 7.221856 6.528005 7.508196 2.861518 5.636913 21 H 7.413483 7.170702 8.146037 3.233848 6.592573 22 H 7.108433 6.895746 7.956504 2.578151 6.271987 11 12 13 14 15 11 O 0.000000 12 O 2.267972 0.000000 13 O 4.692399 4.510328 0.000000 14 O 4.231038 5.128932 2.269020 0.000000 15 C 4.148130 5.158848 2.718268 1.453456 0.000000 16 H 4.838650 6.120965 3.680772 2.009039 1.094887 17 H 4.756307 5.362797 2.403799 2.112178 1.095415 18 H 3.183231 4.376050 3.110298 2.063673 1.095861 19 C 2.701921 1.451737 5.496037 6.044455 5.754889 20 H 3.053677 2.065427 5.163830 5.819292 5.314342 21 H 3.682066 2.006992 6.185717 6.962053 6.743058 22 H 2.405711 2.109742 6.115193 6.287377 5.952946 16 17 18 19 20 16 H 0.000000 17 H 1.814869 0.000000 18 H 1.813315 1.808664 0.000000 19 C 6.650907 5.896208 4.838960 0.000000 20 H 6.210124 5.304344 4.432728 1.094547 0.000000 21 H 7.677434 6.813657 5.872975 1.095025 1.812997 22 H 6.730793 6.252054 4.938663 1.095930 1.805860 21 22 21 H 0.000000 22 H 1.815353 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3932810 0.5705994 0.5025384 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8066748119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000155 0.000037 -0.000074 Rot= 1.000000 0.000028 0.000044 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) = -0.219217322136 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023991 -0.000711904 0.000248729 2 1 0.000029564 -0.000128503 0.000009053 3 6 -0.000339940 -0.000145592 0.000194820 4 1 -0.000066441 0.000041886 0.000026089 5 6 -0.000198036 -0.000079999 -0.000113323 6 1 -0.000032621 -0.000003140 -0.000018252 7 6 0.000211309 0.000129892 -0.000320401 8 1 0.000024972 0.000033457 -0.000057509 9 6 -0.000354025 -0.000044513 -0.000042092 10 6 0.000606882 0.000030004 0.000061274 11 8 -0.000996594 0.001118603 -0.000496118 12 8 -0.000348091 -0.000505366 0.000048741 13 8 0.001701491 0.000072305 0.000540909 14 8 0.000199012 -0.000129322 0.000031483 15 6 0.000490382 -0.000314347 0.000551710 16 1 0.000047309 -0.000037743 0.000060532 17 1 0.000052431 0.000005548 0.000062413 18 1 0.000041388 -0.000057640 0.000045016 19 6 -0.000812878 0.000529411 -0.000637913 20 1 -0.000131516 0.000029903 -0.000097218 21 1 -0.000054821 0.000062681 -0.000051787 22 1 -0.000045787 0.000104379 -0.000046156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701491 RMS 0.000383055 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= -0.0000004548 Current lowest Hessian eigenvalue = 0.0000007467 Pt155 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 = 0.006580742 at pt 48 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.88273 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663443 1.073614 0.091803 2 1 0 -0.706526 1.121773 1.188607 3 6 0 0.368059 1.553113 -0.612383 4 1 0 0.393547 1.560880 -1.708770 5 6 0 1.601725 1.992258 0.067525 6 1 0 1.864912 3.049091 -0.009005 7 6 0 2.346430 1.098733 0.728476 8 1 0 3.277177 1.333058 1.244598 9 6 0 -1.770372 0.321274 -0.527172 10 6 0 1.920321 -0.327156 0.801003 11 8 0 -1.833455 -0.196298 -1.619508 12 8 0 -2.772315 0.188048 0.408815 13 8 0 1.411512 -0.925788 1.716927 14 8 0 2.171722 -0.909333 -0.420885 15 6 0 1.655907 -2.249673 -0.644462 16 1 0 2.343547 -2.660504 -1.390881 17 1 0 1.660850 -2.834815 0.281601 18 1 0 0.640411 -2.144691 -1.042663 19 6 0 -3.856426 -0.723942 0.091594 20 1 0 -3.544484 -1.727399 0.397818 21 1 0 -4.683111 -0.350349 0.704854 22 1 0 -4.095077 -0.694924 -0.977672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098706 0.000000 3 C 1.337832 2.141110 0.000000 4 H 2.143997 3.130139 1.096711 0.000000 5 C 2.444480 2.709722 1.475485 2.191119 0.000000 6 H 3.210180 3.429449 2.200588 2.696087 1.091797 7 C 3.076576 3.087522 2.432759 3.157135 1.337845 8 H 4.113968 3.989695 3.458291 4.133958 2.151090 9 C 1.474597 2.171742 2.469327 2.759592 3.810104 10 C 3.023401 3.024889 2.818260 3.492088 2.453401 11 O 2.431088 3.300423 2.986872 2.838166 4.408664 12 O 2.309126 2.397374 3.573261 4.048644 4.743825 13 O 3.308183 2.992944 3.558010 4.353754 3.357336 14 O 3.497583 3.873005 3.058351 3.304922 2.997110 15 C 4.118945 4.506427 4.015067 4.152905 4.301608 16 H 5.018364 5.501120 4.718387 4.660862 4.932082 17 H 4.551283 4.699119 4.660947 4.988965 4.832179 18 H 3.653017 4.178827 3.732703 3.773049 4.389873 19 C 3.664198 3.812082 4.850447 5.150145 6.096698 20 H 4.029852 4.098431 5.204830 5.546042 6.358333 21 H 4.308275 4.267832 5.556311 5.937242 6.737445 22 H 4.005947 4.413098 5.010657 5.076505 6.384899 6 7 8 9 10 6 H 0.000000 7 C 2.140009 0.000000 8 H 2.551624 1.089761 0.000000 9 C 4.574361 4.373689 5.444321 0.000000 10 C 3.472496 1.489962 2.189554 3.975641 0.000000 11 O 5.177276 4.966042 6.054799 1.210396 4.468426 12 O 5.464798 5.208942 6.213367 1.377574 4.737095 13 O 4.357072 2.439219 2.967522 4.088464 1.206716 14 O 3.991604 2.320320 3.004028 4.131077 1.376643 15 C 5.340823 3.684237 4.362685 4.285197 2.419784 16 H 5.893908 4.315500 4.875033 5.153768 3.229240 17 H 5.894611 4.017775 4.572859 4.731627 2.573996 18 H 5.435368 4.070287 4.927356 3.486917 2.888029 19 C 6.854167 6.496398 7.513252 2.413911 5.833652 20 H 7.227857 6.542111 7.524526 2.863588 5.655734 21 H 7.412314 7.177384 8.154224 3.233112 6.604172 22 H 7.104747 6.900808 7.962495 2.576793 6.283625 11 12 13 14 15 11 O 0.000000 12 O 2.267879 0.000000 13 O 4.711026 4.522852 0.000000 14 O 4.241056 5.131875 2.269016 0.000000 15 C 4.164458 5.163431 2.718190 1.453465 0.000000 16 H 4.855093 6.125781 3.679184 2.009232 1.094884 17 H 4.773484 5.367200 2.401398 2.112334 1.095449 18 H 3.201405 4.381227 3.113785 2.063403 1.095819 19 C 2.701609 1.451775 5.516668 6.052732 5.766754 20 H 3.056385 2.065261 5.190812 5.832196 5.329464 21 H 3.680616 2.007151 6.204825 6.969109 6.753609 22 H 2.403230 2.109902 6.134875 6.295137 5.966749 16 17 18 19 20 16 H 0.000000 17 H 1.814843 0.000000 18 H 1.813282 1.808657 0.000000 19 C 6.662407 5.910349 4.850423 0.000000 20 H 6.224069 5.323099 4.445499 1.094535 0.000000 21 H 7.687838 6.826240 5.883312 1.095019 1.813011 22 H 6.744637 6.268620 4.952867 1.095959 1.805860 21 22 21 H 0.000000 22 H 1.815326 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3941420 0.5687270 0.5011920 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6471071788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000149 0.000038 -0.000069 Rot= 1.000000 0.000028 0.000043 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) = -0.219371728186 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024919 -0.000699417 0.000231049 2 1 0.000028690 -0.000126001 0.000007018 3 6 -0.000333502 -0.000144440 0.000185447 4 1 -0.000064925 0.000040922 0.000025713 5 6 -0.000198639 -0.000080866 -0.000109642 6 1 -0.000032293 -0.000003310 -0.000017523 7 6 0.000196372 0.000125370 -0.000307778 8 1 0.000023097 0.000032755 -0.000055205 9 6 -0.000349097 -0.000042519 -0.000048283 10 6 0.000589959 0.000027250 0.000061837 11 8 -0.000985516 0.001108622 -0.000486044 12 8 -0.000336727 -0.000498916 0.000044839 13 8 0.001669025 0.000064647 0.000525781 14 8 0.000192008 -0.000125730 0.000033842 15 6 0.000501449 -0.000312863 0.000543621 16 1 0.000048367 -0.000036104 0.000059043 17 1 0.000054553 0.000005026 0.000061092 18 1 0.000042242 -0.000058397 0.000045273 19 6 -0.000793569 0.000527667 -0.000612909 20 1 -0.000128575 0.000030805 -0.000095737 21 1 -0.000052367 0.000061698 -0.000048191 22 1 -0.000045633 0.000103801 -0.000043241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669025 RMS 0.000376298 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006725912 at pt 48 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.05991 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663715 1.067286 0.093884 2 1 0 -0.703485 1.108309 1.191051 3 6 0 0.365113 1.551833 -0.610761 4 1 0 0.386764 1.565364 -1.707244 5 6 0 1.599875 1.991562 0.066521 6 1 0 1.861419 3.048851 -0.010889 7 6 0 2.348193 1.099844 0.725734 8 1 0 3.279994 1.336658 1.238946 9 6 0 -1.773537 0.321027 -0.527385 10 6 0 1.925703 -0.326829 0.801445 11 8 0 -1.840184 -0.188883 -1.623112 12 8 0 -2.774495 0.184768 0.409206 13 8 0 1.422754 -0.925462 1.720629 14 8 0 2.173046 -0.910152 -0.420687 15 6 0 1.660527 -2.252542 -0.639546 16 1 0 2.348917 -2.664455 -1.384672 17 1 0 1.666905 -2.834598 0.288490 18 1 0 0.644773 -2.151109 -1.037896 19 6 0 -3.863678 -0.719132 0.086096 20 1 0 -3.558009 -1.725805 0.388016 21 1 0 -4.689068 -0.343601 0.699906 22 1 0 -4.100683 -0.683729 -0.983373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098654 0.000000 3 C 1.337833 2.141295 0.000000 4 H 2.143747 3.130121 1.096780 0.000000 5 C 2.445174 2.711120 1.475368 2.190782 0.000000 6 H 3.211522 3.433525 2.199964 2.693132 1.091905 7 C 3.077642 3.086961 2.433746 3.159635 1.337798 8 H 4.115406 3.990306 3.458937 4.135592 2.150879 9 C 1.474647 2.172061 2.468939 2.758141 3.810948 10 C 3.024778 3.020603 2.821194 3.498892 2.453816 11 O 2.431073 3.300653 2.986349 2.836152 4.409445 12 O 2.309471 2.398602 3.573001 4.047093 4.745213 13 O 3.312203 2.989576 3.562439 4.362087 3.358046 14 O 3.496035 3.866047 3.060412 3.312735 2.997639 15 C 4.118407 4.498328 4.018979 4.163995 4.302862 16 H 5.018762 5.494111 4.723505 4.673914 4.934117 17 H 4.549105 4.688270 4.663056 4.998138 4.831726 18 H 3.653920 4.172506 3.737971 3.785071 4.392456 19 C 3.664849 3.814091 4.850316 5.147937 6.099071 20 H 4.032965 4.101874 5.208776 5.548256 6.365999 21 H 4.308287 4.270145 5.554752 5.933177 6.738321 22 H 4.004907 4.413669 5.007984 5.071448 6.384028 6 7 8 9 10 6 H 0.000000 7 C 2.139671 0.000000 8 H 2.550695 1.089827 0.000000 9 C 4.573915 4.377844 5.448817 0.000000 10 C 3.472640 1.489840 2.189224 3.983702 0.000000 11 O 5.175331 4.971961 6.060930 1.210400 4.481006 12 O 5.465450 5.213394 6.218694 1.377565 4.744200 13 O 4.357263 2.438876 2.966234 4.101655 1.206738 14 O 3.992336 2.320568 3.004641 4.135542 1.376609 15 C 5.342315 3.684476 4.362770 4.292858 2.419741 16 H 5.896338 4.315525 4.874339 5.161654 3.228423 17 H 5.894271 4.016860 4.572176 4.739226 2.572742 18 H 5.438249 4.071943 4.928784 3.495755 2.889975 19 C 6.854476 6.504241 7.522459 2.413914 5.846585 20 H 7.233717 6.556032 7.540626 2.865627 5.674430 21 H 7.410994 7.183818 8.162095 3.232382 6.615572 22 H 7.101023 6.905807 7.968378 2.575473 6.295258 11 12 13 14 15 11 O 0.000000 12 O 2.267790 0.000000 13 O 4.729685 4.535342 0.000000 14 O 4.251126 5.134757 2.269010 0.000000 15 C 4.181037 5.168150 2.718107 1.453474 0.000000 16 H 4.871743 6.130694 3.677604 2.009422 1.094882 17 H 4.791003 5.371887 2.399048 2.112487 1.095482 18 H 3.219910 4.386549 3.117198 2.063138 1.095777 19 C 2.701312 1.451812 5.537204 6.060970 5.778819 20 H 3.059034 2.065099 5.217701 5.845022 5.344759 21 H 3.679198 2.007305 6.223729 6.976054 6.764285 22 H 2.400832 2.110056 6.154543 6.302980 5.980880 16 17 18 19 20 16 H 0.000000 17 H 1.814817 0.000000 18 H 1.813252 1.808649 0.000000 19 C 6.674113 5.924822 4.862103 0.000000 20 H 6.238210 5.342196 4.458417 1.094522 0.000000 21 H 7.698381 6.839059 5.893802 1.095014 1.813025 22 H 6.758820 6.285614 4.967446 1.095987 1.805858 21 22 21 H 0.000000 22 H 1.815300 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3949904 0.5668624 0.4998489 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4874984254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000142 0.000039 -0.000063 Rot= 1.000000 0.000028 0.000042 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) = -0.219523363200 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.11D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026245 -0.000686405 0.000213886 2 1 0.000027747 -0.000123386 0.000005085 3 6 -0.000326989 -0.000143635 0.000176295 4 1 -0.000063375 0.000039846 0.000025300 5 6 -0.000198989 -0.000081863 -0.000106079 6 1 -0.000031962 -0.000003486 -0.000016822 7 6 0.000182230 0.000120866 -0.000295480 8 1 0.000021311 0.000032060 -0.000052968 9 6 -0.000344401 -0.000040240 -0.000054256 10 6 0.000573607 0.000024536 0.000062427 11 8 -0.000974286 0.001098641 -0.000475844 12 8 -0.000326037 -0.000492249 0.000040756 13 8 0.001636511 0.000057568 0.000510890 14 8 0.000186056 -0.000122692 0.000036449 15 6 0.000511378 -0.000310933 0.000535299 16 1 0.000049263 -0.000034494 0.000057507 17 1 0.000056520 0.000004518 0.000059739 18 1 0.000043019 -0.000058979 0.000045525 19 6 -0.000774347 0.000524995 -0.000588397 20 1 -0.000125597 0.000031631 -0.000094233 21 1 -0.000049977 0.000060581 -0.000044702 22 1 -0.000045438 0.000103119 -0.000040378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636511 RMS 0.000369589 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006869288 at pt 48 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.23710 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664005 1.060965 0.095848 2 1 0 -0.700488 1.094878 1.193320 3 6 0 0.362173 1.550535 -0.609193 4 1 0 0.380022 1.569813 -1.705727 5 6 0 1.597989 1.990841 0.065531 6 1 0 1.857896 3.048583 -0.012732 7 6 0 2.349860 1.100935 0.723052 8 1 0 3.282659 1.340248 1.233425 9 6 0 -1.776717 0.320797 -0.527653 10 6 0 1.931034 -0.326520 0.801900 11 8 0 -1.846960 -0.181399 -1.626716 12 8 0 -2.776643 0.181474 0.409578 13 8 0 1.433977 -0.925177 1.724297 14 8 0 2.174358 -0.910964 -0.420466 15 6 0 1.665321 -2.255446 -0.634618 16 1 0 2.354473 -2.668301 -1.378513 17 1 0 1.673284 -2.834439 0.295360 18 1 0 0.649272 -2.157703 -1.033025 19 6 0 -3.870887 -0.714262 0.080721 20 1 0 -3.571457 -1.724115 0.378193 21 1 0 -4.694874 -0.336845 0.695251 22 1 0 -4.106374 -0.672403 -0.988878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098603 0.000000 3 C 1.337835 2.141478 0.000000 4 H 2.143499 3.130102 1.096848 0.000000 5 C 2.445855 2.712500 1.475251 2.190448 0.000000 6 H 3.212849 3.437565 2.199341 2.690187 1.092014 7 C 3.078694 3.086391 2.434730 3.162131 1.337750 8 H 4.116823 3.990899 3.459581 4.137223 2.150665 9 C 1.474697 2.172377 2.468554 2.756705 3.811766 10 C 3.026194 3.016371 2.824154 3.505697 2.454246 11 O 2.431065 3.300892 2.985837 2.834155 4.410216 12 O 2.309799 2.399787 3.572728 4.045557 4.746534 13 O 3.316343 2.986386 3.566944 4.370453 3.358804 14 O 3.494479 3.859074 3.062451 3.320510 2.998144 15 C 4.117999 4.490332 4.022975 4.175149 4.304149 16 H 5.019200 5.487133 4.728603 4.686911 4.936106 17 H 4.547185 4.677677 4.665321 5.007425 4.831337 18 H 3.654979 4.166263 3.743406 3.797288 4.395147 19 C 3.665481 3.816057 4.850163 5.145738 6.101346 20 H 4.036046 4.105316 5.212649 5.550393 6.373526 21 H 4.308256 4.272356 5.553153 5.929132 6.739051 22 H 4.003886 4.414219 5.005350 5.066474 6.383135 6 7 8 9 10 6 H 0.000000 7 C 2.139331 0.000000 8 H 2.549758 1.089893 0.000000 9 C 4.573443 4.381953 5.453253 0.000000 10 C 3.472794 1.489718 2.188886 3.991760 0.000000 11 O 5.173364 4.977860 6.067027 1.210403 4.493604 12 O 5.466041 5.217729 6.223875 1.377557 4.751231 13 O 4.357493 2.438537 2.964917 4.114886 1.206761 14 O 3.993045 2.320812 3.005269 4.140014 1.376575 15 C 5.343833 3.684719 4.362841 4.300708 2.419698 16 H 5.898704 4.315523 4.873625 5.169661 3.227605 17 H 5.893975 4.015948 4.571440 4.747143 2.571512 18 H 5.441249 4.073638 4.930232 3.504823 2.891902 19 C 6.854684 6.511928 7.531464 2.413920 5.859414 20 H 7.239430 6.569766 7.556497 2.867631 5.692996 21 H 7.409532 7.190011 8.169657 3.231660 6.626775 22 H 7.097261 6.910744 7.974158 2.574194 6.306886 11 12 13 14 15 11 O 0.000000 12 O 2.267704 0.000000 13 O 4.748373 4.547799 0.000000 14 O 4.261256 5.137587 2.269003 0.000000 15 C 4.197862 5.173003 2.718016 1.453483 0.000000 16 H 4.888592 6.135701 3.676033 2.009609 1.094879 17 H 4.808858 5.376860 2.396750 2.112637 1.095516 18 H 3.238738 4.392009 3.120530 2.062880 1.095736 19 C 2.701030 1.451847 5.557644 6.069173 5.791075 20 H 3.061621 2.064942 5.244489 5.857769 5.360218 21 H 3.677813 2.007455 6.242426 6.982892 6.775076 22 H 2.398515 2.110206 6.174196 6.310911 5.995330 16 17 18 19 20 16 H 0.000000 17 H 1.814792 0.000000 18 H 1.813225 1.808640 0.000000 19 C 6.686011 5.939617 4.873991 0.000000 20 H 6.252531 5.361621 4.471474 1.094510 0.000000 21 H 7.709051 6.852104 5.904435 1.095009 1.813039 22 H 6.773327 6.303024 4.982392 1.096015 1.805856 21 22 21 H 0.000000 22 H 1.815274 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3958275 0.5650052 0.4985088 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3278243954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000136 0.000039 -0.000058 Rot= 1.000000 0.000028 0.000042 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) = -0.219672239986 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.31D-07 Max=5.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.57D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.26D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027921 -0.000672876 0.000197261 2 1 0.000026743 -0.000120665 0.000003257 3 6 -0.000320396 -0.000143144 0.000167347 4 1 -0.000061795 0.000038669 0.000024849 5 6 -0.000199083 -0.000082971 -0.000102648 6 1 -0.000031627 -0.000003668 -0.000016151 7 6 0.000168833 0.000116365 -0.000283499 8 1 0.000019611 0.000031372 -0.000050795 9 6 -0.000339927 -0.000037706 -0.000060000 10 6 0.000557791 0.000021882 0.000063041 11 8 -0.000962874 0.001088631 -0.000465498 12 8 -0.000315967 -0.000485379 0.000036532 13 8 0.001603951 0.000051024 0.000496239 14 8 0.000181041 -0.000120147 0.000039247 15 6 0.000520220 -0.000308597 0.000526767 16 1 0.000050005 -0.000032914 0.000055929 17 1 0.000058340 0.000004030 0.000058355 18 1 0.000043722 -0.000059399 0.000045770 19 6 -0.000755223 0.000521434 -0.000564402 20 1 -0.000122589 0.000032381 -0.000092710 21 1 -0.000047654 0.000059339 -0.000041322 22 1 -0.000045200 0.000102339 -0.000037568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603951 RMS 0.000362921 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007011473 at pt 48 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.41429 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664315 1.054656 0.097694 2 1 0 -0.697544 1.081496 1.195414 3 6 0 0.359241 1.549216 -0.607679 4 1 0 0.373328 1.574213 -1.704220 5 6 0 1.596069 1.990095 0.064556 6 1 0 1.854344 3.048287 -0.014534 7 6 0 2.351434 1.102006 0.720430 8 1 0 3.285175 1.343828 1.228035 9 6 0 -1.779914 0.320587 -0.527975 10 6 0 1.936318 -0.326231 0.802368 11 8 0 -1.853783 -0.173845 -1.630319 12 8 0 -2.778762 0.178167 0.409929 13 8 0 1.445180 -0.924932 1.727931 14 8 0 2.175662 -0.911773 -0.420220 15 6 0 1.670284 -2.258382 -0.629679 16 1 0 2.360205 -2.672042 -1.372410 17 1 0 1.679982 -2.834338 0.302205 18 1 0 0.653903 -2.164463 -1.028046 19 6 0 -3.878050 -0.709336 0.075470 20 1 0 -3.584820 -1.722333 0.368349 21 1 0 -4.700530 -0.330096 0.690887 22 1 0 -4.112149 -0.660953 -0.994186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098551 0.000000 3 C 1.337837 2.141659 0.000000 4 H 2.143253 3.130082 1.096916 0.000000 5 C 2.446525 2.713863 1.475133 2.190119 0.000000 6 H 3.214157 3.441566 2.198720 2.687255 1.092122 7 C 3.079738 3.085822 2.435714 3.164619 1.337703 8 H 4.118224 3.991483 3.460220 4.138847 2.150447 9 C 1.474747 2.172690 2.468171 2.755282 3.812560 10 C 3.027657 3.012211 2.827137 3.512493 2.454690 11 O 2.431064 3.301142 2.985332 2.832171 4.410977 12 O 2.310110 2.400929 3.572445 4.044038 4.747790 13 O 3.320604 2.983387 3.571519 4.378842 3.359608 14 O 3.492928 3.852105 3.064472 3.328241 2.998629 15 C 4.117724 4.482451 4.027049 4.186350 4.305465 16 H 5.019682 5.480201 4.733676 4.699836 4.938046 17 H 4.545529 4.667356 4.667739 5.016813 4.831011 18 H 3.656189 4.160101 3.748993 3.809677 4.397933 19 C 3.666094 3.817980 4.849988 5.143549 6.103525 20 H 4.039093 4.108754 5.216443 5.552449 6.380911 21 H 4.308183 4.274463 5.551519 5.925113 6.739639 22 H 4.002883 4.414749 5.002755 5.061583 6.382221 6 7 8 9 10 6 H 0.000000 7 C 2.138991 0.000000 8 H 2.548811 1.089960 0.000000 9 C 4.572943 4.386019 5.457630 0.000000 10 C 3.472956 1.489596 2.188540 3.999821 0.000000 11 O 5.171373 4.983740 6.073089 1.210405 4.506224 12 O 5.466574 5.221953 6.228916 1.377550 4.758193 13 O 4.357760 2.438202 2.963570 4.128155 1.206784 14 O 3.993732 2.321052 3.005911 4.144503 1.376541 15 C 5.345373 3.684965 4.362900 4.308746 2.419657 16 H 5.901007 4.315495 4.872894 5.177787 3.226789 17 H 5.893725 4.015042 4.570654 4.755379 2.570305 18 H 5.444358 4.075365 4.931694 3.514116 2.893804 19 C 6.854792 6.519463 7.540270 2.413930 5.872140 20 H 7.244993 6.583309 7.572136 2.869600 5.711431 21 H 7.407933 7.195969 8.176921 3.230946 6.637785 22 H 7.093463 6.915622 7.979838 2.572954 6.318512 11 12 13 14 15 11 O 0.000000 12 O 2.267621 0.000000 13 O 4.767088 4.560224 0.000000 14 O 4.271452 5.140373 2.268994 0.000000 15 C 4.214929 5.177989 2.717919 1.453491 0.000000 16 H 4.905630 6.140798 3.674477 2.009793 1.094877 17 H 4.827046 5.382117 2.394506 2.112783 1.095549 18 H 3.257880 4.397599 3.123775 2.062629 1.095696 19 C 2.700763 1.451880 5.577982 6.077344 5.803516 20 H 3.064144 2.064790 5.271168 5.870435 5.375829 21 H 3.676463 2.007601 6.260913 6.989629 6.785975 22 H 2.396279 2.110351 6.193828 6.318933 6.010090 16 17 18 19 20 16 H 0.000000 17 H 1.814767 0.000000 18 H 1.813199 1.808629 0.000000 19 C 6.698089 5.954726 4.886076 0.000000 20 H 6.267018 5.381364 4.484660 1.094498 0.000000 21 H 7.719837 6.865365 5.915199 1.095004 1.813053 22 H 6.788144 6.320839 4.997693 1.096041 1.805852 21 22 21 H 0.000000 22 H 1.815249 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3966546 0.5631550 0.4971713 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1680616205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000130 0.000040 -0.000053 Rot= 1.000000 0.000028 0.000041 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) = -0.219818369497 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.28D-07 Max=5.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000029930 -0.000658864 0.000181178 2 1 0.000025683 -0.000117843 0.000001534 3 6 -0.000313721 -0.000142924 0.000158582 4 1 -0.000060186 0.000037401 0.000024356 5 6 -0.000198923 -0.000084176 -0.000099353 6 1 -0.000031286 -0.000003856 -0.000015508 7 6 0.000156149 0.000111891 -0.000271835 8 1 0.000017993 0.000030688 -0.000048685 9 6 -0.000335627 -0.000034927 -0.000065484 10 6 0.000542457 0.000019266 0.000063665 11 8 -0.000951261 0.001078563 -0.000455000 12 8 -0.000306473 -0.000478321 0.000032197 13 8 0.001571356 0.000044973 0.000481836 14 8 0.000176851 -0.000118034 0.000042192 15 6 0.000528026 -0.000305888 0.000518042 16 1 0.000050602 -0.000031367 0.000054318 17 1 0.000060019 0.000003561 0.000056947 18 1 0.000044356 -0.000059669 0.000046006 19 6 -0.000736211 0.000517029 -0.000540947 20 1 -0.000119556 0.000033058 -0.000091173 21 1 -0.000045396 0.000057977 -0.000038057 22 1 -0.000044920 0.000101463 -0.000034811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571356 RMS 0.000356288 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007152900 at pt 48 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.59148 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664651 1.048365 0.099423 2 1 0 -0.694660 1.068177 1.197335 3 6 0 0.356317 1.547872 -0.606219 4 1 0 0.366685 1.578553 -1.702724 5 6 0 1.594116 1.989321 0.063594 6 1 0 1.850764 3.047960 -0.016299 7 6 0 2.352918 1.103056 0.717869 8 1 0 3.287548 1.347397 1.222774 9 6 0 -1.783129 0.320400 -0.528352 10 6 0 1.941556 -0.325962 0.802850 11 8 0 -1.860652 -0.166219 -1.633917 12 8 0 -2.780855 0.174846 0.410257 13 8 0 1.456362 -0.924725 1.731532 14 8 0 2.176964 -0.912581 -0.419948 15 6 0 1.675415 -2.261349 -0.624731 16 1 0 2.366105 -2.675676 -1.366370 17 1 0 1.686996 -2.834296 0.309023 18 1 0 0.658663 -2.171379 -1.022957 19 6 0 -3.885166 -0.704361 0.070342 20 1 0 -3.598093 -1.720462 0.358486 21 1 0 -4.706037 -0.323368 0.686815 22 1 0 -4.118005 -0.649385 -0.999297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098500 0.000000 3 C 1.337839 2.141837 0.000000 4 H 2.143009 3.130061 1.096983 0.000000 5 C 2.447184 2.715211 1.475016 2.189794 0.000000 6 H 3.215445 3.445523 2.198100 2.684339 1.092231 7 C 3.080778 3.085262 2.436696 3.167095 1.337656 8 H 4.119613 3.992066 3.460855 4.140460 2.150227 9 C 1.474798 2.173000 2.467788 2.753870 3.813329 10 C 3.029174 3.008135 2.830143 3.519275 2.455147 11 O 2.431070 3.301403 2.984832 2.830193 4.411725 12 O 2.310406 2.402028 3.572152 4.042536 4.748986 13 O 3.324990 2.980591 3.576159 4.387244 3.360455 14 O 3.491394 3.845157 3.066477 3.335921 2.999093 15 C 4.117585 4.474697 4.031194 4.197581 4.306807 16 H 5.020210 5.473326 4.738717 4.712672 4.939936 17 H 4.544142 4.657325 4.670307 5.026289 4.830750 18 H 3.657547 4.154022 3.754719 3.822215 4.400806 19 C 3.666689 3.819860 4.849790 5.141371 6.105611 20 H 4.042103 4.112188 5.220155 5.554417 6.388151 21 H 4.308072 4.276467 5.549856 5.921124 6.740093 22 H 4.001899 4.415258 5.000201 5.056775 6.381288 6 7 8 9 10 6 H 0.000000 7 C 2.138648 0.000000 8 H 2.547855 1.090029 0.000000 9 C 4.572413 4.390046 5.461953 0.000000 10 C 3.473125 1.489474 2.188187 4.007888 0.000000 11 O 5.169356 4.989603 6.079119 1.210406 4.518865 12 O 5.467049 5.226072 6.233825 1.377545 4.765093 13 O 4.358061 2.437872 2.962198 4.141463 1.206807 14 O 3.994400 2.321289 3.006566 4.149016 1.376508 15 C 5.346933 3.685214 4.362945 4.316972 2.419615 16 H 5.903244 4.315442 4.872150 5.186028 3.225975 17 H 5.893521 4.014143 4.569821 4.763934 2.569126 18 H 5.447565 4.077119 4.933166 3.523627 2.895678 19 C 6.854802 6.526848 7.548883 2.413944 5.884764 20 H 7.250403 6.596661 7.587542 2.871531 5.729729 21 H 7.406204 7.201701 8.183893 3.230241 6.648606 22 H 7.089630 6.920445 7.985421 2.571754 6.330136 11 12 13 14 15 11 O 0.000000 12 O 2.267543 0.000000 13 O 4.785830 4.572618 0.000000 14 O 4.281720 5.143123 2.268983 0.000000 15 C 4.232233 5.183106 2.717816 1.453499 0.000000 16 H 4.922848 6.145981 3.672937 2.009973 1.094874 17 H 4.845561 5.387660 2.392319 2.112925 1.095581 18 H 3.277330 4.403313 3.126928 2.062384 1.095656 19 C 2.700509 1.451912 5.598217 6.085487 5.816132 20 H 3.066601 2.064643 5.297732 5.883019 5.391582 21 H 3.675147 2.007741 6.279190 6.996270 6.796973 22 H 2.394125 2.110491 6.213438 6.327049 6.025151 16 17 18 19 20 16 H 0.000000 17 H 1.814743 0.000000 18 H 1.813175 1.808617 0.000000 19 C 6.710336 5.970141 4.898350 0.000000 20 H 6.281657 5.401411 4.497965 1.094486 0.000000 21 H 7.730725 6.878834 5.926084 1.095000 1.813067 22 H 6.803255 6.339051 5.013341 1.096067 1.805848 21 22 21 H 0.000000 22 H 1.815225 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3974727 0.5613114 0.4958362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0081872774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000124 0.000041 -0.000049 Rot= 1.000000 0.000028 0.000040 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) = -0.219961761275 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.25D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.56D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000032225 -0.000644387 0.000165654 2 1 0.000024573 -0.000114929 -0.000000079 3 6 -0.000306964 -0.000142942 0.000149992 4 1 -0.000058551 0.000036049 0.000023823 5 6 -0.000198512 -0.000085457 -0.000096206 6 1 -0.000030935 -0.000004049 -0.000014897 7 6 0.000144133 0.000107428 -0.000260481 8 1 0.000016452 0.000030008 -0.000046636 9 6 -0.000331488 -0.000031929 -0.000070709 10 6 0.000527569 0.000016704 0.000064295 11 8 -0.000939431 0.001068413 -0.000444338 12 8 -0.000297515 -0.000471087 0.000027781 13 8 0.001538737 0.000039377 0.000467684 14 8 0.000173391 -0.000116304 0.000045242 15 6 0.000534840 -0.000302840 0.000509145 16 1 0.000051062 -0.000029853 0.000052677 17 1 0.000061564 0.000003113 0.000055515 18 1 0.000044924 -0.000059801 0.000046229 19 6 -0.000717318 0.000511822 -0.000518049 20 1 -0.000116504 0.000033663 -0.000089624 21 1 -0.000043203 0.000056504 -0.000034908 22 1 -0.000044598 0.000100498 -0.000032108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538737 RMS 0.000349686 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007294497 at pt 36 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.76867 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665014 1.042097 0.101037 2 1 0 -0.691844 1.054934 1.199083 3 6 0 0.353401 1.546501 -0.604814 4 1 0 0.360100 1.582819 -1.701242 5 6 0 1.592130 1.988517 0.062644 6 1 0 1.847154 3.047603 -0.018028 7 6 0 2.354316 1.104084 0.715367 8 1 0 3.289780 1.350956 1.217640 9 6 0 -1.786365 0.320240 -0.528782 10 6 0 1.946750 -0.325712 0.803346 11 8 0 -1.867568 -0.158519 -1.637511 12 8 0 -2.782926 0.171515 0.410562 13 8 0 1.467521 -0.924553 1.735101 14 8 0 2.178268 -0.913392 -0.419648 15 6 0 1.680709 -2.264342 -0.619775 16 1 0 2.372163 -2.679204 -1.360400 17 1 0 1.694321 -2.834313 0.315809 18 1 0 0.663551 -2.178441 -1.017754 19 6 0 -3.892234 -0.699343 0.065337 20 1 0 -3.611269 -1.718505 0.348604 21 1 0 -4.711398 -0.316673 0.683034 22 1 0 -4.123942 -0.637705 -1.004210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098449 0.000000 3 C 1.337841 2.142013 0.000000 4 H 2.142767 3.130038 1.097050 0.000000 5 C 2.447833 2.716544 1.474899 2.189472 0.000000 6 H 3.216709 3.449434 2.197481 2.681442 1.092340 7 C 3.081818 3.084719 2.437677 3.169556 1.337609 8 H 4.120994 3.992656 3.461487 4.142060 2.150003 9 C 1.474848 2.173308 2.467407 2.752469 3.814075 10 C 3.030752 3.004159 2.833171 3.526034 2.455617 11 O 2.431082 3.301675 2.984336 2.828219 4.412460 12 O 2.310685 2.403085 3.571851 4.041053 4.750122 13 O 3.329502 2.978010 3.580862 4.395651 3.361342 14 O 3.489886 3.838247 3.068468 3.343544 2.999540 15 C 4.117587 4.467085 4.035405 4.208827 4.308173 16 H 5.020789 5.466523 4.743721 4.725400 4.941774 17 H 4.543032 4.647601 4.673022 5.035841 4.830551 18 H 3.659049 4.148033 3.760572 3.834881 4.403755 19 C 3.667265 3.821696 4.849570 5.139203 6.107605 20 H 4.045074 4.115618 5.223780 5.556292 6.395244 21 H 4.307922 4.278367 5.548167 5.917172 6.740419 22 H 4.000935 4.415747 4.997687 5.052050 6.380337 6 7 8 9 10 6 H 0.000000 7 C 2.138305 0.000000 8 H 2.546891 1.090099 0.000000 9 C 4.571853 4.394037 5.466225 0.000000 10 C 3.473302 1.489352 2.187826 4.015965 0.000000 11 O 5.167311 4.995449 6.085116 1.210407 4.531530 12 O 5.467468 5.230090 6.238606 1.377541 4.771934 13 O 4.358395 2.437546 2.960800 4.154811 1.206829 14 O 3.995049 2.321521 3.007232 4.153562 1.376475 15 C 5.348510 3.685464 4.362979 4.325384 2.419574 16 H 5.905413 4.315367 4.871396 5.194382 3.225166 17 H 5.893363 4.013254 4.568946 4.772810 2.567974 18 H 5.450862 4.078893 4.934644 3.533354 2.897518 19 C 6.854715 6.534086 7.557304 2.413961 5.897287 20 H 7.255658 6.609820 7.602715 2.873423 5.747890 21 H 7.404352 7.207212 8.190582 3.229546 6.659241 22 H 7.085762 6.925215 7.990911 2.570594 6.341759 11 12 13 14 15 11 O 0.000000 12 O 2.267467 0.000000 13 O 4.804596 4.584982 0.000000 14 O 4.292064 5.145844 2.268971 0.000000 15 C 4.249770 5.188355 2.717705 1.453507 0.000000 16 H 4.940239 6.151247 3.671417 2.010149 1.094872 17 H 4.864400 5.393488 2.390190 2.113064 1.095613 18 H 3.297081 4.409147 3.129986 2.062146 1.095617 19 C 2.700269 1.451943 5.618345 6.093605 5.828918 20 H 3.068991 2.064501 5.324174 5.895520 5.407469 21 H 3.673868 2.007877 6.297253 7.002819 6.808065 22 H 2.392052 2.110626 6.233022 6.335264 6.040505 16 17 18 19 20 16 H 0.000000 17 H 1.814719 0.000000 18 H 1.813153 1.808603 0.000000 19 C 6.722740 5.985852 4.910803 0.000000 20 H 6.296435 5.421751 4.511381 1.094474 0.000000 21 H 7.741705 6.892503 5.937081 1.094996 1.813080 22 H 6.818648 6.357650 5.029327 1.096092 1.805843 21 22 21 H 0.000000 22 H 1.815202 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3982830 0.5594739 0.4945031 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8481793405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000118 0.000041 -0.000044 Rot= 1.000000 0.000028 0.000039 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) = -0.220102423851 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000034781 -0.000629475 0.000150694 2 1 0.000023421 -0.000111931 -0.000001582 3 6 -0.000300125 -0.000143161 0.000141561 4 1 -0.000056892 0.000034624 0.000023245 5 6 -0.000197849 -0.000086804 -0.000093208 6 1 -0.000030575 -0.000004245 -0.000014315 7 6 0.000132756 0.000102987 -0.000249439 8 1 0.000014985 0.000029332 -0.000044646 9 6 -0.000327479 -0.000028720 -0.000075654 10 6 0.000513092 0.000014192 0.000064920 11 8 -0.000927371 0.001058153 -0.000433517 12 8 -0.000289048 -0.000463688 0.000023314 13 8 0.001506099 0.000034201 0.000453787 14 8 0.000170567 -0.000114906 0.000048359 15 6 0.000540706 -0.000299486 0.000500093 16 1 0.000051392 -0.000028374 0.000051013 17 1 0.000062982 0.000002688 0.000054064 18 1 0.000045427 -0.000059807 0.000046439 19 6 -0.000698557 0.000505847 -0.000495722 20 1 -0.000113439 0.000034198 -0.000088068 21 1 -0.000041074 0.000054927 -0.000031878 22 1 -0.000044235 0.000099448 -0.000029460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506099 RMS 0.000343111 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007436183 at pt 36 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 15.94586 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665409 1.035858 0.102535 2 1 0 -0.689104 1.041782 1.200661 3 6 0 0.350496 1.545098 -0.603464 4 1 0 0.353577 1.586999 -1.699776 5 6 0 1.590114 1.987682 0.061706 6 1 0 1.843516 3.047212 -0.019722 7 6 0 2.355630 1.105090 0.712924 8 1 0 3.291875 1.354504 1.212633 9 6 0 -1.789624 0.320108 -0.529265 10 6 0 1.951903 -0.325483 0.803859 11 8 0 -1.874529 -0.150744 -1.641098 12 8 0 -2.784975 0.168172 0.410842 13 8 0 1.478655 -0.924416 1.738636 14 8 0 2.179580 -0.914207 -0.419318 15 6 0 1.686163 -2.267362 -0.614813 16 1 0 2.378371 -2.682624 -1.354505 17 1 0 1.701955 -2.834388 0.322561 18 1 0 0.668562 -2.185639 -1.012435 19 6 0 -3.899252 -0.694288 0.060454 20 1 0 -3.624341 -1.716467 0.338704 21 1 0 -4.716614 -0.310024 0.679541 22 1 0 -4.129955 -0.625918 -1.008926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098397 0.000000 3 C 1.337843 2.142187 0.000000 4 H 2.142526 3.130013 1.097117 0.000000 5 C 2.448473 2.717864 1.474782 2.189153 0.000000 6 H 3.217949 3.453296 2.196863 2.678567 1.092449 7 C 3.082863 3.084202 2.438657 3.171999 1.337562 8 H 4.122372 3.993261 3.462115 4.143643 2.149777 9 C 1.474899 2.173615 2.467026 2.751076 3.814797 10 C 3.032396 3.000297 2.836219 3.532764 2.456098 11 O 2.431101 3.301961 2.983840 2.826243 4.413180 12 O 2.310951 2.404097 3.571544 4.039590 4.751202 13 O 3.334143 2.975657 3.585621 4.404054 3.362267 14 O 3.488416 3.831393 3.070446 3.351104 2.999970 15 C 4.117735 4.459627 4.039677 4.220075 4.309560 16 H 5.021421 5.459806 4.748682 4.738005 4.943558 17 H 4.542205 4.638202 4.675881 5.045457 4.830416 18 H 3.660694 4.142137 3.766540 3.847656 4.406773 19 C 3.667822 3.823488 4.849330 5.137046 6.109510 20 H 4.048005 4.119044 5.227315 5.558068 6.402186 21 H 4.307737 4.280161 5.546457 5.913264 6.740623 22 H 3.999991 4.416215 4.995213 5.047409 6.379369 6 7 8 9 10 6 H 0.000000 7 C 2.137960 0.000000 8 H 2.545919 1.090170 0.000000 9 C 4.571261 4.397995 5.470449 0.000000 10 C 3.473486 1.489229 2.187460 4.024057 0.000000 11 O 5.165234 5.001279 6.091083 1.210407 4.544220 12 O 5.467832 5.234013 6.243265 1.377538 4.778721 13 O 4.358758 2.437224 2.959379 4.168197 1.206852 14 O 3.995680 2.321750 3.007909 4.158149 1.376442 15 C 5.350101 3.685716 4.363002 4.333984 2.419532 16 H 5.907515 4.315270 4.870636 5.202846 3.224364 17 H 5.893252 4.012376 4.568030 4.782005 2.566851 18 H 5.454239 4.080681 4.936123 3.543290 2.899322 19 C 6.854534 6.541180 7.565539 2.413980 5.909711 20 H 7.260755 6.622785 7.617654 2.875273 5.765908 21 H 7.402385 7.212510 8.196995 3.228862 6.669693 22 H 7.081862 6.929933 7.996309 2.569473 6.353381 11 12 13 14 15 11 O 0.000000 12 O 2.267394 0.000000 13 O 4.823383 4.597318 0.000000 14 O 4.302491 5.148545 2.268957 0.000000 15 C 4.267536 5.193733 2.717588 1.453515 0.000000 16 H 4.957794 6.156593 3.669919 2.010321 1.094870 17 H 4.883558 5.399602 2.388122 2.113198 1.095644 18 H 3.317127 4.415095 3.132942 2.061917 1.095579 19 C 2.700042 1.451972 5.638364 6.101700 5.841867 20 H 3.071310 2.064365 5.350488 5.907937 5.423480 21 H 3.672626 2.008009 6.315103 7.009281 6.819243 22 H 2.390058 2.110756 6.252576 6.343578 6.056145 16 17 18 19 20 16 H 0.000000 17 H 1.814696 0.000000 18 H 1.813133 1.808588 0.000000 19 C 6.735291 6.001854 4.923429 0.000000 20 H 6.311337 5.442374 4.524900 1.094463 0.000000 21 H 7.752766 6.906364 5.948179 1.094992 1.813094 22 H 6.834309 6.376627 5.045643 1.096117 1.805837 21 22 21 H 0.000000 22 H 1.815180 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3990866 0.5576424 0.4931717 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6880165038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000112 0.000041 -0.000039 Rot= 1.000000 0.000028 0.000038 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) = -0.220240365101 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.20D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037561 -0.000614151 0.000136311 2 1 0.000022233 -0.000108857 -0.000002975 3 6 -0.000293208 -0.000143551 0.000133283 4 1 -0.000055212 0.000033136 0.000022625 5 6 -0.000196939 -0.000088196 -0.000090364 6 1 -0.000030205 -0.000004444 -0.000013763 7 6 0.000121985 0.000098564 -0.000238701 8 1 0.000013588 0.000028657 -0.000042713 9 6 -0.000323588 -0.000025327 -0.000080318 10 6 0.000498988 0.000011733 0.000065534 11 8 -0.000915068 0.001047763 -0.000422530 12 8 -0.000281037 -0.000456131 0.000018817 13 8 0.001473460 0.000029415 0.000440144 14 8 0.000168295 -0.000113800 0.000051507 15 6 0.000545663 -0.000295855 0.000490905 16 1 0.000051599 -0.000026931 0.000049332 17 1 0.000064277 0.000002287 0.000052595 18 1 0.000045871 -0.000059698 0.000046635 19 6 -0.000679934 0.000499148 -0.000473981 20 1 -0.000110366 0.000034666 -0.000086507 21 1 -0.000039009 0.000053254 -0.000028969 22 1 -0.000043832 0.000098317 -0.000026865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473460 RMS 0.000336560 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007579709 at pt 36 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.12305 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665838 1.029653 0.103920 2 1 0 -0.686447 1.028734 1.202072 3 6 0 0.347602 1.543662 -0.602170 4 1 0 0.347121 1.591083 -1.698328 5 6 0 1.588068 1.986815 0.060777 6 1 0 1.839850 3.046787 -0.021385 7 6 0 2.356863 1.106072 0.710540 8 1 0 3.293836 1.358041 1.207752 9 6 0 -1.792907 0.320009 -0.529800 10 6 0 1.957015 -0.325275 0.804387 11 8 0 -1.881536 -0.142892 -1.644677 12 8 0 -2.787007 0.164819 0.411095 13 8 0 1.489764 -0.924311 1.742139 14 8 0 2.180903 -0.915029 -0.418957 15 6 0 1.691774 -2.270405 -0.609846 16 1 0 2.384721 -2.685938 -1.348691 17 1 0 1.709894 -2.834522 0.329275 18 1 0 0.673695 -2.192965 -1.006998 19 6 0 -3.906221 -0.689203 0.055693 20 1 0 -3.637305 -1.714351 0.328784 21 1 0 -4.721688 -0.303437 0.676336 22 1 0 -4.136044 -0.614031 -1.013444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 C 1.337845 2.142358 0.000000 4 H 2.142286 3.129988 1.097184 0.000000 5 C 2.449104 2.719172 1.474666 2.188836 0.000000 6 H 3.219162 3.457103 2.196246 2.675715 1.092559 7 C 3.083918 3.083719 2.439636 3.174420 1.337515 8 H 4.123749 3.993887 3.462740 4.145207 2.149547 9 C 1.474951 2.173919 2.466646 2.749692 3.815496 10 C 3.034114 2.996563 2.839285 3.539459 2.456591 11 O 2.431126 3.302261 2.983344 2.824262 4.413884 12 O 2.311202 2.405067 3.571231 4.038150 4.752228 13 O 3.338916 2.973542 3.590434 4.412443 3.363228 14 O 3.486994 3.824610 3.072413 3.358593 3.000383 15 C 4.118031 4.452336 4.044004 4.231309 4.310964 16 H 5.022112 5.453187 4.753595 4.750470 4.945288 17 H 4.541667 4.629144 4.678881 5.055127 4.830344 18 H 3.662480 4.136342 3.772613 3.860520 4.409851 19 C 3.668361 3.825236 4.849070 5.134901 6.111326 20 H 4.050894 4.122464 5.230756 5.559742 6.408977 21 H 4.307518 4.281851 5.544732 5.909404 6.740711 22 H 3.999066 4.416663 4.992782 5.042853 6.378386 6 7 8 9 10 6 H 0.000000 7 C 2.137613 0.000000 8 H 2.544939 1.090242 0.000000 9 C 4.570637 4.401923 5.474628 0.000000 10 C 3.473677 1.489107 2.187087 4.032166 0.000000 11 O 5.163123 5.007093 6.097018 1.210406 4.556935 12 O 5.468143 5.237845 6.247807 1.377536 4.785459 13 O 4.359151 2.436907 2.957935 4.181622 1.206875 14 O 3.996294 2.321976 3.008596 4.162783 1.376410 15 C 5.351704 3.685967 4.363013 4.342770 2.419491 16 H 5.909548 4.315153 4.869872 5.211418 3.223570 17 H 5.893186 4.011510 4.567075 4.791523 2.565759 18 H 5.457688 4.082479 4.937601 3.553433 2.901085 19 C 6.854261 6.548133 7.573590 2.414003 5.922037 20 H 7.265692 6.635553 7.632358 2.877081 5.783783 21 H 7.400310 7.217601 8.203142 3.228190 6.679967 22 H 7.077929 6.934603 8.001619 2.568392 6.365003 11 12 13 14 15 11 O 0.000000 12 O 2.267325 0.000000 13 O 4.842190 4.609626 0.000000 14 O 4.313003 5.151231 2.268941 0.000000 15 C 4.285526 5.199242 2.717463 1.453523 0.000000 16 H 4.975504 6.162016 3.668447 2.010489 1.094868 17 H 4.903033 5.406003 2.386115 2.113327 1.095675 18 H 3.337461 4.421153 3.135794 2.061695 1.095542 19 C 2.699826 1.452000 5.658270 6.109776 5.854971 20 H 3.073558 2.064234 5.376668 5.920268 5.439605 21 H 3.671422 2.008135 6.332737 7.015659 6.830500 22 H 2.388145 2.110881 6.272099 6.351995 6.072062 16 17 18 19 20 16 H 0.000000 17 H 1.814673 0.000000 18 H 1.813115 1.808571 0.000000 19 C 6.747977 6.018138 4.936217 0.000000 20 H 6.326350 5.463270 4.538513 1.094451 0.000000 21 H 7.763897 6.920412 5.959370 1.094989 1.813108 22 H 6.850224 6.395973 5.062279 1.096140 1.805830 21 22 21 H 0.000000 22 H 1.815159 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3998842 0.5558164 0.4918418 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5276784938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000106 0.000041 -0.000035 Rot= 1.000000 0.000028 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) = -0.220375592559 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.55D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.12D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040538 -0.000598453 0.000122506 2 1 0.000021013 -0.000105714 -0.000004258 3 6 -0.000286217 -0.000144073 0.000125152 4 1 -0.000053514 0.000031593 0.000021961 5 6 -0.000195786 -0.000089621 -0.000087675 6 1 -0.000029821 -0.000004645 -0.000013241 7 6 0.000111787 0.000094169 -0.000228267 8 1 0.000012259 0.000027984 -0.000040837 9 6 -0.000319784 -0.000021764 -0.000084688 10 6 0.000485231 0.000009328 0.000066130 11 8 -0.000902517 0.001037225 -0.000411386 12 8 -0.000273449 -0.000448426 0.000014313 13 8 0.001440827 0.000024986 0.000426760 14 8 0.000166498 -0.000112944 0.000054654 15 6 0.000549750 -0.000291977 0.000481602 16 1 0.000051689 -0.000025525 0.000047637 17 1 0.000065456 0.000001912 0.000051111 18 1 0.000046258 -0.000059483 0.000046815 19 6 -0.000661461 0.000491761 -0.000452836 20 1 -0.000107288 0.000035069 -0.000084945 21 1 -0.000037007 0.000051490 -0.000026182 22 1 -0.000043389 0.000097108 -0.000024325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440827 RMS 0.000330032 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 = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007725200 at pt 36 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.30024 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666305 1.023489 0.105193 2 1 0 -0.683880 1.015804 1.203319 3 6 0 0.344720 1.542190 -0.600933 4 1 0 0.340737 1.595058 -1.696902 5 6 0 1.585994 1.985914 0.059857 6 1 0 1.836157 3.046326 -0.023018 7 6 0 2.358016 1.107030 0.708213 8 1 0 3.295667 1.361567 1.202994 9 6 0 -1.796215 0.319945 -0.530387 10 6 0 1.962089 -0.325089 0.804932 11 8 0 -1.888588 -0.134961 -1.648245 12 8 0 -2.789024 0.161457 0.411321 13 8 0 1.500844 -0.924238 1.745610 14 8 0 2.182240 -0.915860 -0.418564 15 6 0 1.697540 -2.273470 -0.604875 16 1 0 2.391205 -2.689144 -1.342963 17 1 0 1.718138 -2.834714 0.335950 18 1 0 0.678947 -2.200413 -1.001438 19 6 0 -3.913138 -0.684093 0.051053 20 1 0 -3.650154 -1.712162 0.318845 21 1 0 -4.726623 -0.296922 0.673415 22 1 0 -4.142207 -0.602047 -1.017764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098293 0.000000 3 C 1.337847 2.142528 0.000000 4 H 2.142048 3.129961 1.097250 0.000000 5 C 2.449728 2.720468 1.474549 2.188523 0.000000 6 H 3.220345 3.460854 2.195631 2.672891 1.092668 7 C 3.084985 3.083275 2.440613 3.176817 1.337468 8 H 4.125129 3.994540 3.463361 4.146749 2.149315 9 C 1.475002 2.174222 2.466265 2.748315 3.816173 10 C 3.035910 2.992968 2.842370 3.546113 2.457095 11 O 2.431158 3.302574 2.982845 2.822273 4.414572 12 O 2.311439 2.405992 3.570915 4.036733 4.753204 13 O 3.343822 2.971677 3.595296 4.420813 3.364223 14 O 3.485629 3.817915 3.074370 3.366006 3.000781 15 C 4.118482 4.445227 4.048382 4.242516 4.312384 16 H 5.022865 5.446682 4.758456 4.762781 4.946962 17 H 4.541426 4.620444 4.682021 5.064840 4.830335 18 H 3.664407 4.130654 3.778781 3.873456 4.412982 19 C 3.668882 3.826940 4.848791 5.132770 6.113057 20 H 4.053738 4.125878 5.234102 5.561308 6.415613 21 H 4.307266 4.283435 5.542997 5.905601 6.740692 22 H 3.998162 4.417089 4.990393 5.038381 6.377390 6 7 8 9 10 6 H 0.000000 7 C 2.137266 0.000000 8 H 2.543952 1.090315 0.000000 9 C 4.569978 4.405822 5.478763 0.000000 10 C 3.473873 1.488985 2.186708 4.040296 0.000000 11 O 5.160976 5.012892 6.102922 1.210405 4.569675 12 O 5.468402 5.241591 6.252237 1.377535 4.792152 13 O 4.359571 2.436593 2.956471 4.195086 1.206897 14 O 3.996892 2.322199 3.009293 4.167472 1.376379 15 C 5.353316 3.686218 4.363014 4.351743 2.419448 16 H 5.911510 4.315016 4.869108 5.220094 3.222786 17 H 5.893167 4.010657 4.566085 4.801363 2.564698 18 H 5.461200 4.084282 4.939073 3.563779 2.902803 19 C 6.853897 6.554949 7.581462 2.414027 5.934265 20 H 7.270467 6.648125 7.646827 2.878844 5.801510 21 H 7.398135 7.222493 8.209030 3.227531 6.690063 22 H 7.073965 6.939225 8.006842 2.567350 6.376625 11 12 13 14 15 11 O 0.000000 12 O 2.267259 0.000000 13 O 4.861014 4.621907 0.000000 14 O 4.323605 5.153910 2.268924 0.000000 15 C 4.303737 5.204879 2.717332 1.453530 0.000000 16 H 4.993363 6.167513 3.667004 2.010651 1.094866 17 H 4.922821 5.412691 2.384172 2.113453 1.095706 18 H 3.358078 4.427317 3.138536 2.061483 1.095505 19 C 2.699622 1.452026 5.678062 6.117834 5.868224 20 H 3.075731 2.064109 5.402709 5.932511 5.455836 21 H 3.670256 2.008257 6.350155 7.021958 6.841829 22 H 2.386310 2.111002 6.291587 6.360515 6.088249 16 17 18 19 20 16 H 0.000000 17 H 1.814652 0.000000 18 H 1.813099 1.808553 0.000000 19 C 6.760788 6.034700 4.949162 0.000000 20 H 6.341461 5.484430 4.552213 1.094440 0.000000 21 H 7.775087 6.934638 5.970644 1.094986 1.813122 22 H 6.866382 6.415683 5.079229 1.096163 1.805823 21 22 21 H 0.000000 22 H 1.815139 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4006769 0.5539958 0.4905131 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3671458655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000100 0.000041 -0.000030 Rot= 1.000000 0.000028 0.000037 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) = -0.220508113701 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.24D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043682 -0.000582411 0.000109289 2 1 0.000019769 -0.000102513 -0.000005429 3 6 -0.000279155 -0.000144700 0.000117160 4 1 -0.000051802 0.000030005 0.000021257 5 6 -0.000194394 -0.000091066 -0.000085143 6 1 -0.000029424 -0.000004846 -0.000012750 7 6 0.000102138 0.000089803 -0.000218133 8 1 0.000010996 0.000027311 -0.000039017 9 6 -0.000316051 -0.000018048 -0.000088765 10 6 0.000471794 0.000006975 0.000066699 11 8 -0.000889712 0.001026518 -0.000400088 12 8 -0.000266248 -0.000440577 0.000009825 13 8 0.001408214 0.000020892 0.000413632 14 8 0.000165103 -0.000112304 0.000057775 15 6 0.000553001 -0.000287875 0.000472196 16 1 0.000051670 -0.000024157 0.000045935 17 1 0.000066524 0.000001563 0.000049614 18 1 0.000046589 -0.000059172 0.000046980 19 6 -0.000643146 0.000483724 -0.000432296 20 1 -0.000104210 0.000035410 -0.000083385 21 1 -0.000035066 0.000049643 -0.000023518 22 1 -0.000042907 0.000095825 -0.000021838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408214 RMS 0.000323523 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007874096 at pt 36 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.47742 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666812 1.017371 0.106354 2 1 0 -0.681410 1.003005 1.204404 3 6 0 0.341851 1.540679 -0.599754 4 1 0 0.334430 1.598915 -1.695499 5 6 0 1.583893 1.984977 0.058944 6 1 0 1.832438 3.045828 -0.024624 7 6 0 2.359093 1.107963 0.705943 8 1 0 3.297370 1.365080 1.198360 9 6 0 -1.799550 0.319919 -0.531024 10 6 0 1.967125 -0.324923 0.805493 11 8 0 -1.895684 -0.126950 -1.651801 12 8 0 -2.791027 0.158086 0.411519 13 8 0 1.511896 -0.924194 1.749048 14 8 0 2.183596 -0.916702 -0.418138 15 6 0 1.703457 -2.276555 -0.599902 16 1 0 2.397816 -2.692243 -1.337328 17 1 0 1.726683 -2.834964 0.342582 18 1 0 0.684315 -2.207974 -0.995754 19 6 0 -3.920002 -0.678964 0.046532 20 1 0 -3.662883 -1.709904 0.308885 21 1 0 -4.731419 -0.290494 0.670777 22 1 0 -4.148441 -0.589973 -1.021886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 C 1.337850 2.142695 0.000000 4 H 2.141811 3.129932 1.097317 0.000000 5 C 2.450344 2.721755 1.474433 2.188213 0.000000 6 H 3.221497 3.464545 2.195016 2.670095 1.092778 7 C 3.086068 3.082879 2.441588 3.179186 1.337421 8 H 4.126514 3.995226 3.463978 4.148267 2.149080 9 C 1.475054 2.174523 2.465883 2.746944 3.816827 10 C 3.037791 2.989525 2.845471 3.552719 2.457609 11 O 2.431195 3.302903 2.982341 2.820271 4.415240 12 O 2.311663 2.406873 3.570597 4.035343 4.754132 13 O 3.348864 2.970072 3.600205 4.429155 3.365251 14 O 3.484330 3.811322 3.076318 3.373336 3.001165 15 C 4.119092 4.438313 4.052807 4.253685 4.313818 16 H 5.023684 5.440303 4.763259 4.774923 4.948579 17 H 4.541488 4.612121 4.685297 5.074586 4.830390 18 H 3.666475 4.125080 3.785036 3.886446 4.416160 19 C 3.669384 3.828599 4.848495 5.130653 6.114704 20 H 4.056537 4.129287 5.237348 5.562764 6.422093 21 H 4.306985 4.284912 5.541256 5.901861 6.740570 22 H 3.997277 4.417494 4.988046 5.033996 6.376380 6 7 8 9 10 6 H 0.000000 7 C 2.136918 0.000000 8 H 2.542958 1.090389 0.000000 9 C 4.569284 4.409696 5.482858 0.000000 10 C 3.474076 1.488863 2.186323 4.048449 0.000000 11 O 5.158791 5.018675 6.108796 1.210403 4.582442 12 O 5.468611 5.245254 6.256559 1.377535 4.798804 13 O 4.360016 2.436283 2.954988 4.208589 1.206920 14 O 3.997476 2.322418 3.009998 4.172221 1.376348 15 C 5.354936 3.686468 4.363005 4.360903 2.419405 16 H 5.913401 4.314861 4.868345 5.228875 3.222015 17 H 5.893195 4.009819 4.565061 4.811527 2.563670 18 H 5.464771 4.086085 4.940537 3.574326 2.904474 19 C 6.853446 6.561629 7.589156 2.414054 5.946396 20 H 7.275079 6.660497 7.661059 2.880562 5.819087 21 H 7.395867 7.227191 8.214666 3.226885 6.699987 22 H 7.069972 6.943802 8.011981 2.566348 6.388248 11 12 13 14 15 11 O 0.000000 12 O 2.267195 0.000000 13 O 4.879854 4.634162 0.000000 14 O 4.334301 5.156586 2.268906 0.000000 15 C 4.322165 5.210646 2.717194 1.453538 0.000000 16 H 5.011363 6.173081 3.665593 2.010808 1.094865 17 H 4.942919 5.419668 2.382293 2.113574 1.095736 18 H 3.378972 4.433583 3.141165 2.061278 1.095469 19 C 2.699430 1.452052 5.697738 6.125876 5.881621 20 H 3.077828 2.063990 5.428604 5.944666 5.472165 21 H 3.669130 2.008373 6.367356 7.028180 6.853225 22 H 2.384554 2.111117 6.311038 6.369142 6.104698 16 17 18 19 20 16 H 0.000000 17 H 1.814631 0.000000 18 H 1.813084 1.808533 0.000000 19 C 6.773713 6.051532 4.962254 0.000000 20 H 6.356656 5.505844 4.565992 1.094429 0.000000 21 H 7.786326 6.949038 5.981992 1.094983 1.813135 22 H 6.882770 6.435748 5.096483 1.096185 1.805814 21 22 21 H 0.000000 22 H 1.815120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014654 0.5521802 0.4891854 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2064005742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000094 0.000041 -0.000026 Rot= 1.000000 0.000028 0.000036 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) = -0.220637936154 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.12D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.54D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000046958 -0.000566057 0.000096660 2 1 0.000018507 -0.000099260 -0.000006492 3 6 -0.000272032 -0.000145399 0.000109307 4 1 -0.000050078 0.000028379 0.000020512 5 6 -0.000192772 -0.000092512 -0.000082766 6 1 -0.000029013 -0.000005047 -0.000012286 7 6 0.000093012 0.000085464 -0.000208301 8 1 0.000009794 0.000026640 -0.000037250 9 6 -0.000312377 -0.000014198 -0.000092537 10 6 0.000458655 0.000004683 0.000067237 11 8 -0.000876652 0.001015626 -0.000388646 12 8 -0.000259404 -0.000432594 0.000005365 13 8 0.001375634 0.000017107 0.000400762 14 8 0.000164041 -0.000111849 0.000060842 15 6 0.000555452 -0.000283579 0.000462708 16 1 0.000051544 -0.000022828 0.000044229 17 1 0.000067484 0.000001242 0.000048106 18 1 0.000046870 -0.000058772 0.000047128 19 6 -0.000624997 0.000475074 -0.000412366 20 1 -0.000101136 0.000035690 -0.000081829 21 1 -0.000033185 0.000047719 -0.000020979 22 1 -0.000042389 0.000094473 -0.000019405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375634 RMS 0.000317034 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008027081 at pt 36 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.65461 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667362 1.011305 0.107406 2 1 0 -0.679044 0.990351 1.205331 3 6 0 0.338997 1.539127 -0.598633 4 1 0 0.328204 1.602642 -1.694124 5 6 0 1.581768 1.984003 0.058038 6 1 0 1.828694 3.045292 -0.026206 7 6 0 2.360096 1.108870 0.703730 8 1 0 3.298949 1.368581 1.193848 9 6 0 -1.802914 0.319934 -0.531709 10 6 0 1.972124 -0.324780 0.806072 11 8 0 -1.902824 -0.118858 -1.655343 12 8 0 -2.793019 0.154708 0.411687 13 8 0 1.522916 -0.924179 1.752456 14 8 0 2.184974 -0.917556 -0.417677 15 6 0 1.709523 -2.279658 -0.594927 16 1 0 2.404545 -2.695236 -1.331789 17 1 0 1.735530 -2.835271 0.349170 18 1 0 0.689798 -2.215642 -0.989942 19 6 0 -3.926814 -0.673823 0.042130 20 1 0 -3.675486 -1.707581 0.298904 21 1 0 -4.736080 -0.284167 0.668420 22 1 0 -4.154745 -0.577814 -1.025811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 C 1.337852 2.142861 0.000000 4 H 2.141575 3.129902 1.097383 0.000000 5 C 2.450952 2.723031 1.474317 2.187905 0.000000 6 H 3.222616 3.468172 2.194403 2.667332 1.092888 7 C 3.087171 3.082535 2.442563 3.181525 1.337375 8 H 4.127909 3.995950 3.464591 4.149758 2.148842 9 C 1.475107 2.174823 2.465501 2.745581 3.817460 10 C 3.039761 2.986247 2.848588 3.559271 2.458132 11 O 2.431237 3.303246 2.981830 2.818253 4.415889 12 O 2.311874 2.407709 3.570279 4.033979 4.755013 13 O 3.354043 2.968737 3.605158 4.437463 3.366310 14 O 3.483108 3.804848 3.078257 3.380578 3.001535 15 C 4.119866 4.431607 4.057275 4.264801 4.315263 16 H 5.024574 5.434064 4.768001 4.786881 4.950138 17 H 4.541859 4.604189 4.688709 5.084357 4.830508 18 H 3.668684 4.119629 3.791369 3.899477 4.419377 19 C 3.669869 3.830212 4.848182 5.128552 6.116270 20 H 4.059288 4.132689 5.240493 5.564106 6.428416 21 H 4.306675 4.286282 5.539516 5.898190 6.740354 22 H 3.996413 4.417877 4.985744 5.029698 6.375360 6 7 8 9 10 6 H 0.000000 7 C 2.136569 0.000000 8 H 2.541957 1.090463 0.000000 9 C 4.568555 4.413546 5.486913 0.000000 10 C 3.474284 1.488741 2.185934 4.056628 0.000000 11 O 5.156565 5.024443 6.114638 1.210401 4.595236 12 O 5.468772 5.248839 6.260778 1.377536 4.805418 13 O 4.360487 2.435977 2.953487 4.222129 1.206942 14 O 3.998044 2.322634 3.010710 4.177037 1.376318 15 C 5.356561 3.686717 4.362985 4.370251 2.419361 16 H 5.915220 4.314689 4.867588 5.237756 3.221258 17 H 5.893268 4.008996 4.564004 4.822017 2.562675 18 H 5.468392 4.087885 4.941990 3.585071 2.906095 19 C 6.852909 6.568176 7.596678 2.414083 5.958432 20 H 7.279526 6.672671 7.675054 2.882232 5.836511 21 H 7.393515 7.231702 8.220058 3.226254 6.709740 22 H 7.065950 6.948336 8.017038 2.565384 6.399871 11 12 13 14 15 11 O 0.000000 12 O 2.267134 0.000000 13 O 4.898707 4.646392 0.000000 14 O 4.345092 5.159265 2.268886 0.000000 15 C 4.340805 5.216541 2.717049 1.453545 0.000000 16 H 5.029497 6.178718 3.664216 2.010959 1.094863 17 H 4.963324 5.426936 2.380481 2.113690 1.095765 18 H 3.400140 4.439948 3.143677 2.061084 1.095434 19 C 2.699247 1.452076 5.717294 6.133904 5.895154 20 H 3.079846 2.063877 5.454349 5.956729 5.488582 21 H 3.668043 2.008484 6.384339 7.034329 6.864681 22 H 2.382877 2.111228 6.330448 6.377875 6.121404 16 17 18 19 20 16 H 0.000000 17 H 1.814611 0.000000 18 H 1.813071 1.808512 0.000000 19 C 6.786742 6.068629 4.975488 0.000000 20 H 6.371923 5.527505 4.579842 1.094419 0.000000 21 H 7.797603 6.963605 5.993406 1.094981 1.813149 22 H 6.899376 6.456162 5.114036 1.096206 1.805805 21 22 21 H 0.000000 22 H 1.815102 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4022504 0.5503695 0.4878586 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0454256872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000088 0.000040 -0.000022 Rot= 1.000000 0.000028 0.000035 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220765067887 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000050338 -0.000549423 0.000084626 2 1 0.000017230 -0.000095966 -0.000007446 3 6 -0.000264857 -0.000146145 0.000101594 4 1 -0.000048346 0.000026726 0.000019728 5 6 -0.000190921 -0.000093947 -0.000080539 6 1 -0.000028587 -0.000005247 -0.000011852 7 6 0.000084384 0.000081159 -0.000198768 8 1 0.000008652 0.000025967 -0.000035538 9 6 -0.000308745 -0.000010238 -0.000096009 10 6 0.000445791 0.000002450 0.000067735 11 8 -0.000863336 0.001004536 -0.000377071 12 8 -0.000252890 -0.000424483 0.000000953 13 8 0.001343101 0.000013610 0.000388150 14 8 0.000163257 -0.000111551 0.000063833 15 6 0.000557129 -0.000279107 0.000453155 16 1 0.000051318 -0.000021538 0.000042525 17 1 0.000068342 0.000000949 0.000046588 18 1 0.000047103 -0.000058293 0.000047262 19 6 -0.000607021 0.000465850 -0.000393054 20 1 -0.000098069 0.000035914 -0.000080281 21 1 -0.000031364 0.000045724 -0.000018563 22 1 -0.000041835 0.000093054 -0.000017026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343101 RMS 0.000310565 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008185505 at pt 36 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 16.83180 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667958 1.005295 0.108350 2 1 0 -0.676787 0.977854 1.206105 3 6 0 0.336159 1.537532 -0.597573 4 1 0 0.322065 1.606230 -1.692779 5 6 0 1.579618 1.982991 0.057136 6 1 0 1.824926 3.044717 -0.027765 7 6 0 2.361026 1.109751 0.701573 8 1 0 3.300407 1.372068 1.189456 9 6 0 -1.806308 0.319992 -0.532443 10 6 0 1.977089 -0.324659 0.806669 11 8 0 -1.910007 -0.110683 -1.658868 12 8 0 -2.795003 0.151322 0.411825 13 8 0 1.533905 -0.924192 1.755832 14 8 0 2.186376 -0.918425 -0.417183 15 6 0 1.715737 -2.282779 -0.589952 16 1 0 2.411385 -2.698123 -1.326353 17 1 0 1.744676 -2.835635 0.355710 18 1 0 0.695393 -2.223412 -0.983998 19 6 0 -3.933571 -0.668675 0.037846 20 1 0 -3.687959 -1.705197 0.288899 21 1 0 -4.740608 -0.277953 0.666340 22 1 0 -4.161117 -0.565573 -1.029537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098134 0.000000 3 C 1.337854 2.143024 0.000000 4 H 2.141340 3.129871 1.097450 0.000000 5 C 2.451553 2.724297 1.474201 2.187600 0.000000 6 H 3.223700 3.471732 2.193791 2.664603 1.092998 7 C 3.088296 3.082249 2.443535 3.183831 1.337328 8 H 4.129314 3.996717 3.465201 4.151220 2.148601 9 C 1.475160 2.175121 2.465118 2.744223 3.818071 10 C 3.041825 2.983144 2.851719 3.565765 2.458665 11 O 2.431285 3.303606 2.981311 2.816218 4.416517 12 O 2.312074 2.408501 3.569963 4.032646 4.755852 13 O 3.359363 2.967682 3.610151 4.445730 3.367398 14 O 3.481969 3.798505 3.080190 3.387726 3.001891 15 C 4.120808 4.425124 4.061782 4.275856 4.316717 16 H 5.025538 5.427979 4.772678 4.798643 4.951637 17 H 4.542547 4.596668 4.692255 5.094143 4.830688 18 H 3.671035 4.114309 3.797772 3.912531 4.422629 19 C 3.670337 3.831779 4.847855 5.126470 6.117758 20 H 4.061991 4.136084 5.243533 5.565329 6.434580 21 H 4.306339 4.287545 5.537781 5.894595 6.740049 22 H 3.995569 4.418237 4.983486 5.025489 6.374330 6 7 8 9 10 6 H 0.000000 7 C 2.136219 0.000000 8 H 2.540949 1.090539 0.000000 9 C 4.567788 4.417373 5.490932 0.000000 10 C 3.474497 1.488619 2.185539 4.064835 0.000000 11 O 5.154296 5.030195 6.120450 1.210399 4.608055 12 O 5.468886 5.252350 6.264898 1.377538 4.811998 13 O 4.360980 2.435676 2.951969 4.235708 1.206964 14 O 3.998598 2.322847 3.011430 4.181924 1.376289 15 C 5.358189 3.686963 4.362955 4.379786 2.419316 16 H 5.916965 4.314502 4.866837 5.246736 3.220516 17 H 5.893389 4.008189 4.562915 4.832834 2.561714 18 H 5.472057 4.089678 4.943428 3.596013 2.907662 19 C 6.852289 6.574594 7.604029 2.414113 5.970371 20 H 7.283808 6.684643 7.688811 2.883852 5.853780 21 H 7.391086 7.236033 8.225214 3.225638 6.719325 22 H 7.061901 6.952827 8.022014 2.564460 6.411494 11 12 13 14 15 11 O 0.000000 12 O 2.267076 0.000000 13 O 4.917570 4.658597 0.000000 14 O 4.355982 5.161952 2.268865 0.000000 15 C 4.359656 5.222565 2.716897 1.453552 0.000000 16 H 5.047756 6.184422 3.662877 2.011105 1.094862 17 H 4.984034 5.434496 2.378736 2.113801 1.095793 18 H 3.421576 4.446408 3.146069 2.060898 1.095399 19 C 2.699074 1.452099 5.736728 6.141919 5.908818 20 H 3.081782 2.063770 5.479938 5.968699 5.505080 21 H 3.666998 2.008590 6.401104 7.040408 6.876190 22 H 2.381277 2.111334 6.349816 6.386716 6.138358 16 17 18 19 20 16 H 0.000000 17 H 1.814592 0.000000 18 H 1.813060 1.808489 0.000000 19 C 6.799864 6.085987 4.988855 0.000000 20 H 6.387248 5.549403 4.593755 1.094408 0.000000 21 H 7.808909 6.978334 6.004876 1.094979 1.813163 22 H 6.916187 6.476919 5.131879 1.096227 1.805794 21 22 21 H 0.000000 22 H 1.815085 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4030326 0.5485635 0.4865324 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8842056514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000083 0.000040 -0.000018 Rot= 1.000000 0.000028 0.000034 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220889517413 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.07D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.13D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000053799 -0.000532552 0.000073181 2 1 0.000015947 -0.000092638 -0.000008294 3 6 -0.000257633 -0.000146906 0.000094022 4 1 -0.000046609 0.000025053 0.000018907 5 6 -0.000188852 -0.000095360 -0.000078467 6 1 -0.000028147 -0.000005446 -0.000011445 7 6 0.000076234 0.000076893 -0.000189532 8 1 0.000007568 0.000025294 -0.000033878 9 6 -0.000305133 -0.000006174 -0.000099172 10 6 0.000433183 0.000000275 0.000068189 11 8 -0.000849766 0.000993231 -0.000365375 12 8 -0.000246675 -0.000416250 -0.000003398 13 8 0.001310628 0.000010385 0.000375791 14 8 0.000162694 -0.000111384 0.000066728 15 6 0.000558065 -0.000274485 0.000443552 16 1 0.000050995 -0.000020287 0.000040825 17 1 0.000069101 0.000000686 0.000045062 18 1 0.000047289 -0.000057742 0.000047379 19 6 -0.000589230 0.000456088 -0.000374364 20 1 -0.000095013 0.000036082 -0.000078742 21 1 -0.000029600 0.000043664 -0.000016272 22 1 -0.000041247 0.000091572 -0.000014698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310628 RMS 0.000304114 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008350718 at pt 36 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.00899 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668603 0.999348 0.109188 2 1 0 -0.674645 0.965528 1.206730 3 6 0 0.333337 1.535891 -0.596573 4 1 0 0.316018 1.609669 -1.691470 5 6 0 1.577447 1.981940 0.056237 6 1 0 1.821136 3.044101 -0.029304 7 6 0 2.361886 1.110604 0.699471 8 1 0 3.301745 1.375541 1.185184 9 6 0 -1.809733 0.320097 -0.533224 10 6 0 1.982019 -0.324561 0.807284 11 8 0 -1.917232 -0.102423 -1.662374 12 8 0 -2.796980 0.147931 0.411932 13 8 0 1.544859 -0.924230 1.759178 14 8 0 2.187805 -0.919310 -0.416653 15 6 0 1.722094 -2.285917 -0.584977 16 1 0 2.418329 -2.700905 -1.321023 17 1 0 1.754122 -2.836055 0.362201 18 1 0 0.701098 -2.231278 -0.977921 19 6 0 -3.940272 -0.663527 0.033677 20 1 0 -3.700295 -1.702757 0.278868 21 1 0 -4.745006 -0.271865 0.664534 22 1 0 -4.167554 -0.553257 -1.033066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098079 0.000000 3 C 1.337856 2.143185 0.000000 4 H 2.141106 3.129839 1.097517 0.000000 5 C 2.452148 2.725554 1.474086 2.187297 0.000000 6 H 3.224746 3.475222 2.193179 2.661911 1.093109 7 C 3.089446 3.082026 2.444506 3.186101 1.337281 8 H 4.130732 3.997531 3.465806 4.152652 2.148358 9 C 1.475213 2.175418 2.464734 2.742871 3.818661 10 C 3.043989 2.980227 2.854864 3.572195 2.459207 11 O 2.431339 3.303982 2.980783 2.814162 4.417123 12 O 2.312262 2.409248 3.569650 4.031344 4.756650 13 O 3.364823 2.966915 3.615183 4.453950 3.368515 14 O 3.480923 3.792309 3.082116 3.394773 3.002235 15 C 4.121925 4.418877 4.066325 4.286836 4.318180 16 H 5.026581 5.422061 4.777285 4.810196 4.953076 17 H 4.543559 4.589572 4.695933 5.103937 4.830932 18 H 3.673531 4.109128 3.804239 3.925597 4.425910 19 C 3.670787 3.833300 4.847513 5.124407 6.119169 20 H 4.064643 4.139472 5.246468 5.566432 6.440584 21 H 4.305979 4.288700 5.536058 5.891085 6.739664 22 H 3.994745 4.418575 4.981273 5.021370 6.373291 6 7 8 9 10 6 H 0.000000 7 C 2.135868 0.000000 8 H 2.539936 1.090615 0.000000 9 C 4.566983 4.421181 5.494915 0.000000 10 C 3.474715 1.488497 2.185139 4.073073 0.000000 11 O 5.151982 5.035931 6.126229 1.210396 4.620899 12 O 5.468956 5.255789 6.268923 1.377541 4.818546 13 O 4.361496 2.435378 2.950434 4.249323 1.206986 14 O 3.999139 2.323056 3.012156 4.186887 1.376261 15 C 5.359820 3.687207 4.362916 4.389509 2.419270 16 H 5.918637 4.314300 4.866097 5.255814 3.219792 17 H 5.893556 4.007399 4.561795 4.843980 2.560788 18 H 5.475763 4.091459 4.944849 3.607151 2.909172 19 C 6.851590 6.580883 7.611214 2.414144 5.982215 20 H 7.287923 6.696413 7.702330 2.885422 5.870889 21 H 7.388589 7.240190 8.230140 3.225038 6.728745 22 H 7.057827 6.957278 8.026912 2.563574 6.423117 11 12 13 14 15 11 O 0.000000 12 O 2.267020 0.000000 13 O 4.936442 4.670778 0.000000 14 O 4.366973 5.164653 2.268842 0.000000 15 C 4.378713 5.228717 2.716738 1.453559 0.000000 16 H 5.066134 6.190189 3.661579 2.011245 1.094861 17 H 5.005046 5.442350 2.377059 2.113908 1.095821 18 H 3.443276 4.452962 3.148336 2.060723 1.095365 19 C 2.698910 1.452122 5.756039 6.149923 5.922607 20 H 3.083635 2.063669 5.505367 5.980574 5.521650 21 H 3.665995 2.008691 6.417649 7.046418 6.887747 22 H 2.379754 2.111435 6.369138 6.395666 6.155555 16 17 18 19 20 16 H 0.000000 17 H 1.814574 0.000000 18 H 1.813050 1.808464 0.000000 19 C 6.813070 6.103600 5.002348 0.000000 20 H 6.402617 5.571533 4.607723 1.094398 0.000000 21 H 7.820232 6.993220 6.016394 1.094978 1.813176 22 H 6.933193 6.498014 5.150006 1.096246 1.805783 21 22 21 H 0.000000 22 H 1.815070 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4038125 0.5467621 0.4852066 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7227264330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000077 0.000039 -0.000014 Rot= 1.000000 0.000028 0.000034 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221011293901 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.05D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.53D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000057314 -0.000515478 0.000062329 2 1 0.000014661 -0.000089286 -0.000009039 3 6 -0.000250372 -0.000147659 0.000086590 4 1 -0.000044871 0.000023369 0.000018054 5 6 -0.000186570 -0.000096738 -0.000076539 6 1 -0.000027691 -0.000005640 -0.000011065 7 6 0.000068539 0.000072676 -0.000180593 8 1 0.000006541 0.000024622 -0.000032271 9 6 -0.000301531 -0.000002033 -0.000102042 10 6 0.000420816 -0.000001845 0.000068593 11 8 -0.000835943 0.000981706 -0.000353562 12 8 -0.000240739 -0.000407903 -0.000007671 13 8 0.001278230 0.000007414 0.000363686 14 8 0.000162299 -0.000111323 0.000069511 15 6 0.000558283 -0.000269732 0.000433918 16 1 0.000050579 -0.000019079 0.000039134 17 1 0.000069765 0.000000453 0.000043525 18 1 0.000047437 -0.000057124 0.000047481 19 6 -0.000571629 0.000445824 -0.000356298 20 1 -0.000091971 0.000036200 -0.000077216 21 1 -0.000027892 0.000041546 -0.000014105 22 1 -0.000040627 0.000090030 -0.000012422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278230 RMS 0.000297683 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008524636 at pt 36 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.18618 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669298 0.993470 0.109922 2 1 0 -0.672625 0.953385 1.207210 3 6 0 0.330533 1.534203 -0.595634 4 1 0 0.310066 1.612950 -1.690198 5 6 0 1.575255 1.980848 0.055340 6 1 0 1.817325 3.043442 -0.030826 7 6 0 2.362678 1.111429 0.697423 8 1 0 3.302966 1.378998 1.181030 9 6 0 -1.813189 0.320251 -0.534050 10 6 0 1.986915 -0.324487 0.807917 11 8 0 -1.924498 -0.094079 -1.665860 12 8 0 -2.798953 0.144534 0.412007 13 8 0 1.555778 -0.924294 1.762494 14 8 0 2.189263 -0.920213 -0.416087 15 6 0 1.728595 -2.289069 -0.580003 16 1 0 2.425369 -2.703581 -1.315805 17 1 0 1.763867 -2.836531 0.368641 18 1 0 0.706911 -2.239235 -0.971705 19 6 0 -3.946917 -0.658384 0.029622 20 1 0 -3.712490 -1.700266 0.268811 21 1 0 -4.749274 -0.265919 0.663000 22 1 0 -4.174055 -0.540870 -1.036397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098024 0.000000 3 C 1.337858 2.143344 0.000000 4 H 2.140874 3.129805 1.097584 0.000000 5 C 2.452736 2.726802 1.473972 2.186997 0.000000 6 H 3.225754 3.478638 2.192569 2.659258 1.093220 7 C 3.090623 3.081871 2.445476 3.188335 1.337234 8 H 4.132165 3.998395 3.466408 4.154051 2.148113 9 C 1.475266 2.175713 2.464349 2.741525 3.819230 10 C 3.046256 2.977506 2.858021 3.578556 2.459757 11 O 2.431397 3.304375 2.980243 2.812084 4.417705 12 O 2.312439 2.409949 3.569342 4.030075 4.757410 13 O 3.370427 2.966446 3.620249 4.462118 3.369660 14 O 3.479977 3.786273 3.084035 3.401714 3.002566 15 C 4.123221 4.412878 4.070901 4.297734 4.319649 16 H 5.027708 5.416324 4.781820 4.821527 4.954453 17 H 4.544901 4.582919 4.699743 5.113730 4.831239 18 H 3.676173 4.104097 3.810765 3.938661 4.429215 19 C 3.671220 3.834775 4.847160 5.122367 6.120506 20 H 4.067244 4.142853 5.249294 5.567411 6.446426 21 H 4.305596 4.289747 5.534351 5.887666 6.739205 22 H 3.993942 4.418889 4.979108 5.017344 6.372246 6 7 8 9 10 6 H 0.000000 7 C 2.135517 0.000000 8 H 2.538917 1.090693 0.000000 9 C 4.566140 4.424970 5.498863 0.000000 10 C 3.474938 1.488375 2.184734 4.081342 0.000000 11 O 5.149622 5.041650 6.131976 1.210394 4.633769 12 O 5.468984 5.259162 6.272855 1.377545 4.825065 13 O 4.362034 2.435084 2.948885 4.262974 1.207007 14 O 3.999666 2.323262 3.012887 4.191932 1.376234 15 C 5.361450 3.687448 4.362866 4.399420 2.419223 16 H 5.920233 4.314084 4.865369 5.264986 3.219088 17 H 5.893769 4.006627 4.560645 4.855456 2.559898 18 H 5.479503 4.093227 4.946250 3.618483 2.910624 19 C 6.850814 6.587047 7.618233 2.414176 5.993963 20 H 7.291872 6.707980 7.715610 2.886939 5.887836 21 H 7.386033 7.244180 8.234846 3.224456 6.738002 22 H 7.053730 6.961689 8.031733 2.562727 6.434740 11 12 13 14 15 11 O 0.000000 12 O 2.266966 0.000000 13 O 4.955320 4.682936 0.000000 14 O 4.378067 5.167371 2.268818 0.000000 15 C 4.397972 5.234997 2.716574 1.453565 0.000000 16 H 5.084623 6.196017 3.660324 2.011378 1.094860 17 H 5.026358 5.450500 2.375453 2.114009 1.095849 18 H 3.465236 4.459607 3.150475 2.060558 1.095332 19 C 2.698755 1.452143 5.775224 6.157916 5.936515 20 H 3.085401 2.063575 5.530630 5.992350 5.538282 21 H 3.665034 2.008786 6.433974 7.052364 6.899346 22 H 2.378309 2.111530 6.388411 6.404726 6.172987 16 17 18 19 20 16 H 0.000000 17 H 1.814557 0.000000 18 H 1.813042 1.808438 0.000000 19 C 6.826349 6.121463 5.015961 0.000000 20 H 6.418018 5.593885 4.621739 1.094388 0.000000 21 H 7.831562 7.008259 6.027951 1.094976 1.813190 22 H 6.950381 6.519441 5.168410 1.096265 1.805771 21 22 21 H 0.000000 22 H 1.815055 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4045906 0.5449651 0.4838812 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5609754821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000071 0.000038 -0.000010 Rot= 1.000000 0.000028 0.000033 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221130407246 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.03D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060848 -0.000498234 0.000052066 2 1 0.000013378 -0.000085919 -0.000009682 3 6 -0.000243085 -0.000148375 0.000079307 4 1 -0.000043137 0.000021678 0.000017172 5 6 -0.000184084 -0.000098069 -0.000074754 6 1 -0.000027220 -0.000005831 -0.000010710 7 6 0.000061284 0.000068499 -0.000171952 8 1 0.000005567 0.000023948 -0.000030714 9 6 -0.000297939 0.000002177 -0.000104583 10 6 0.000408672 -0.000003896 0.000068945 11 8 -0.000821876 0.000969935 -0.000341674 12 8 -0.000235045 -0.000399449 -0.000011863 13 8 0.001245924 0.000004685 0.000351831 14 8 0.000162035 -0.000111354 0.000072162 15 6 0.000557807 -0.000264866 0.000424261 16 1 0.000050077 -0.000017908 0.000037457 17 1 0.000070337 0.000000251 0.000041984 18 1 0.000047541 -0.000056447 0.000047568 19 6 -0.000554225 0.000435098 -0.000338857 20 1 -0.000088948 0.000036270 -0.000075705 21 1 -0.000026239 0.000039375 -0.000012063 22 1 -0.000039975 0.000088431 -0.000010197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245924 RMS 0.000291272 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008707279 at pt 36 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.36337 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670046 0.987665 0.110554 2 1 0 -0.670732 0.941436 1.207549 3 6 0 0.327748 1.532467 -0.594759 4 1 0 0.304214 1.616066 -1.688969 5 6 0 1.573044 1.979715 0.054443 6 1 0 1.813494 3.042741 -0.032334 7 6 0 2.363404 1.112225 0.695429 8 1 0 3.304074 1.382439 1.176994 9 6 0 -1.816679 0.320458 -0.534919 10 6 0 1.991778 -0.324435 0.808569 11 8 0 -1.931805 -0.085647 -1.669323 12 8 0 -2.800922 0.141133 0.412049 13 8 0 1.566659 -0.924383 1.765781 14 8 0 2.190753 -0.921135 -0.415485 15 6 0 1.735235 -2.292236 -0.575031 16 1 0 2.432499 -2.706154 -1.310703 17 1 0 1.773911 -2.837061 0.375028 18 1 0 0.712830 -2.247279 -0.965348 19 6 0 -3.953505 -0.653252 0.025680 20 1 0 -3.724537 -1.697727 0.258723 21 1 0 -4.753416 -0.260126 0.661734 22 1 0 -4.180619 -0.528416 -1.039530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097969 0.000000 3 C 1.337860 2.143500 0.000000 4 H 2.140643 3.129770 1.097651 0.000000 5 C 2.453317 2.728041 1.473858 2.186699 0.000000 6 H 3.226721 3.481978 2.191961 2.656646 1.093330 7 C 3.091830 3.081788 2.446443 3.190528 1.337187 8 H 4.133615 3.999312 3.467006 4.155416 2.147865 9 C 1.475320 2.176007 2.463963 2.740185 3.819778 10 C 3.048629 2.974991 2.861190 3.584845 2.460315 11 O 2.431460 3.304784 2.979691 2.809981 4.418264 12 O 2.312606 2.410605 3.569040 4.028843 4.758135 13 O 3.376174 2.966281 3.625349 4.470228 3.370830 14 O 3.479139 3.780411 3.085950 3.408545 3.002886 15 C 4.124700 4.407142 4.075507 4.308538 4.321123 16 H 5.028921 5.410780 4.786278 4.832624 4.955769 17 H 4.546581 4.576725 4.703684 5.123517 4.831609 18 H 3.678964 4.099223 3.817342 3.951712 4.432541 19 C 3.671637 3.836202 4.846797 5.120351 6.121772 20 H 4.069791 4.146225 5.252009 5.568263 6.452106 21 H 4.305193 4.290685 5.532666 5.884345 6.738678 22 H 3.993159 4.419179 4.976990 5.013412 6.371196 6 7 8 9 10 6 H 0.000000 7 C 2.135165 0.000000 8 H 2.537893 1.090771 0.000000 9 C 4.565257 4.428741 5.502778 0.000000 10 C 3.475166 1.488254 2.184326 4.089645 0.000000 11 O 5.147214 5.047353 6.137689 1.210391 4.646662 12 O 5.468971 5.262470 6.276700 1.377549 4.831559 13 O 4.362592 2.434795 2.947322 4.276661 1.207028 14 O 4.000179 2.323465 3.013623 4.197062 1.376208 15 C 5.363079 3.687685 4.362807 4.409520 2.419174 16 H 5.921754 4.313856 4.864655 5.274251 3.218405 17 H 5.894029 4.005873 4.559466 4.867265 2.559045 18 H 5.483273 4.094978 4.947629 3.630008 2.912013 19 C 6.849965 6.593088 7.625091 2.414210 6.005616 20 H 7.295652 6.719343 7.728649 2.888401 5.904619 21 H 7.383425 7.248007 8.239336 3.223892 6.747099 22 H 7.049610 6.966062 8.036478 2.561919 6.446361 11 12 13 14 15 11 O 0.000000 12 O 2.266915 0.000000 13 O 4.974200 4.695070 0.000000 14 O 4.389264 5.170111 2.268793 0.000000 15 C 4.417430 5.241406 2.716402 1.453572 0.000000 16 H 5.103216 6.201904 3.659117 2.011504 1.094859 17 H 5.047968 5.458948 2.373917 2.114105 1.095875 18 H 3.487453 4.466340 3.152482 2.060404 1.095299 19 C 2.698607 1.452163 5.794280 6.165898 5.950536 20 H 3.087077 2.063488 5.555722 6.004025 5.554970 21 H 3.664117 2.008876 6.450078 7.058245 6.910980 22 H 2.376940 2.111621 6.407634 6.413895 6.190650 16 17 18 19 20 16 H 0.000000 17 H 1.814542 0.000000 18 H 1.813035 1.808409 0.000000 19 C 6.839690 6.139573 5.029686 0.000000 20 H 6.433437 5.616453 4.635794 1.094378 0.000000 21 H 7.842890 7.023446 6.039538 1.094975 1.813204 22 H 6.967740 6.541196 5.187084 1.096284 1.805758 21 22 21 H 0.000000 22 H 1.815042 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4053675 0.5431725 0.4825560 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3989424612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000066 0.000037 -0.000006 Rot= 1.000000 0.000028 0.000032 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221246868216 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064385 -0.000480858 0.000042389 2 1 0.000012103 -0.000082543 -0.000010227 3 6 -0.000235785 -0.000149043 0.000072176 4 1 -0.000041408 0.000019994 0.000016263 5 6 -0.000181402 -0.000099338 -0.000073102 6 1 -0.000026734 -0.000006017 -0.000010381 7 6 0.000054450 0.000064372 -0.000163606 8 1 0.000004646 0.000023274 -0.000029212 9 6 -0.000294323 0.000006427 -0.000106840 10 6 0.000396743 -0.000005881 0.000069229 11 8 -0.000807568 0.000957925 -0.000329694 12 8 -0.000229584 -0.000390894 -0.000015952 13 8 0.001213720 0.000002180 0.000340226 14 8 0.000161856 -0.000111455 0.000074676 15 6 0.000556664 -0.000259904 0.000414600 16 1 0.000049489 -0.000016778 0.000035796 17 1 0.000070820 0.000000080 0.000040437 18 1 0.000047607 -0.000055715 0.000047641 19 6 -0.000537029 0.000423942 -0.000322044 20 1 -0.000085946 0.000036295 -0.000074210 21 1 -0.000024639 0.000037157 -0.000010145 22 1 -0.000039296 0.000086780 -0.000008021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213720 RMS 0.000284882 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.008901898 at pt 36 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.54056 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670850 0.981939 0.111087 2 1 0 -0.668970 0.929694 1.207754 3 6 0 0.324983 1.530680 -0.593947 4 1 0 0.298467 1.619007 -1.687785 5 6 0 1.570816 1.978539 0.053544 6 1 0 1.809647 3.041995 -0.033831 7 6 0 2.364065 1.112991 0.693487 8 1 0 3.305070 1.385863 1.173073 9 6 0 -1.820203 0.320719 -0.535831 10 6 0 1.996609 -0.324408 0.809240 11 8 0 -1.939151 -0.077129 -1.672760 12 8 0 -2.802891 0.137729 0.412059 13 8 0 1.577502 -0.924494 1.769037 14 8 0 2.192276 -0.922077 -0.414847 15 6 0 1.742013 -2.295416 -0.570062 16 1 0 2.439710 -2.708623 -1.305721 17 1 0 1.784255 -2.837645 0.381360 18 1 0 0.718854 -2.255405 -0.958846 19 6 0 -3.960035 -0.648138 0.021848 20 1 0 -3.736432 -1.695147 0.248602 21 1 0 -4.757434 -0.254500 0.660733 22 1 0 -4.187243 -0.515900 -1.042466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097912 0.000000 3 C 1.337862 2.143654 0.000000 4 H 2.140414 3.129733 1.097718 0.000000 5 C 2.453892 2.729270 1.473744 2.186404 0.000000 6 H 3.227645 3.485238 2.191353 2.654077 1.093441 7 C 3.093069 3.081780 2.447408 3.192680 1.337140 8 H 4.135083 4.000286 3.467600 4.156745 2.147614 9 C 1.475374 2.176299 2.463576 2.738852 3.820306 10 C 3.051113 2.972691 2.864370 3.591055 2.460881 11 O 2.431527 3.305210 2.979126 2.807852 4.418797 12 O 2.312763 2.411215 3.568747 4.027648 4.758826 13 O 3.382066 2.966427 3.630479 4.478275 3.372026 14 O 3.478416 3.774734 3.087860 3.415259 3.003194 15 C 4.126369 4.401682 4.080142 4.319240 4.322601 16 H 5.030226 5.405442 4.790656 4.843478 4.957021 17 H 4.548605 4.571005 4.707756 5.133291 4.832043 18 H 3.681906 4.094517 3.823968 3.964738 4.435882 19 C 3.672037 3.837582 4.846425 5.118362 6.122968 20 H 4.072283 4.149589 5.254611 5.568987 6.457622 21 H 4.304772 4.291514 5.531009 5.881130 6.738092 22 H 3.992396 4.419444 4.974922 5.009577 6.370142 6 7 8 9 10 6 H 0.000000 7 C 2.134813 0.000000 8 H 2.536864 1.090849 0.000000 9 C 4.564335 4.432496 5.506661 0.000000 10 C 3.475398 1.488132 2.183913 4.097982 0.000000 11 O 5.144755 5.053037 6.143368 1.210388 4.659579 12 O 5.468919 5.265717 6.280459 1.377555 4.838028 13 O 4.363171 2.434509 2.945746 4.290381 1.207049 14 O 4.000680 2.323665 3.014364 4.202281 1.376184 15 C 5.364706 3.687918 4.362738 4.419809 2.419124 16 H 5.923199 4.313617 4.863958 5.283606 3.217744 17 H 5.894335 4.005137 4.558257 4.879407 2.558229 18 H 5.487069 4.096708 4.948983 3.641725 2.913337 19 C 6.849044 6.599009 7.631791 2.414243 6.017174 20 H 7.299265 6.730499 7.741448 2.889807 5.921232 21 H 7.380775 7.251679 8.243619 3.223348 6.756037 22 H 7.045470 6.970399 8.041149 2.561150 6.457980 11 12 13 14 15 11 O 0.000000 12 O 2.266866 0.000000 13 O 4.993080 4.707180 0.000000 14 O 4.400566 5.172877 2.268767 0.000000 15 C 4.437084 5.247943 2.716224 1.453578 0.000000 16 H 5.121904 6.207846 3.657958 2.011623 1.094859 17 H 5.069873 5.467696 2.372454 2.114196 1.095901 18 H 3.509922 4.473159 3.154354 2.060261 1.095267 19 C 2.698466 1.452182 5.813205 6.173870 5.964665 20 H 3.088661 2.063407 5.580638 6.015595 5.571704 21 H 3.663245 2.008960 6.465960 7.064064 6.922644 22 H 2.375649 2.111707 6.426802 6.423174 6.208536 16 17 18 19 20 16 H 0.000000 17 H 1.814527 0.000000 18 H 1.813029 1.808379 0.000000 19 C 6.853084 6.157926 5.043517 0.000000 20 H 6.448859 5.639230 4.649880 1.094368 0.000000 21 H 7.854205 7.038777 6.051147 1.094975 1.813218 22 H 6.985259 6.563275 5.206021 1.096301 1.805744 21 22 21 H 0.000000 22 H 1.815030 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4061435 0.5413843 0.4812309 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2366186274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000060 0.000036 -0.000003 Rot= 1.000000 0.000028 0.000031 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221360688442 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.99D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.52D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.14D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000067890 -0.000463385 0.000033295 2 1 0.000010841 -0.000079168 -0.000010677 3 6 -0.000228482 -0.000149632 0.000065212 4 1 -0.000039687 0.000018320 0.000015332 5 6 -0.000178539 -0.000100534 -0.000071585 6 1 -0.000026233 -0.000006197 -0.000010075 7 6 0.000048023 0.000060295 -0.000155557 8 1 0.000003775 0.000022600 -0.000027761 9 6 -0.000290687 0.000010700 -0.000108803 10 6 0.000385023 -0.000007798 0.000069450 11 8 -0.000793027 0.000945660 -0.000317654 12 8 -0.000224325 -0.000382248 -0.000019931 13 8 0.001181633 -0.000000108 0.000328866 14 8 0.000161725 -0.000111612 0.000077036 15 6 0.000554871 -0.000254862 0.000404947 16 1 0.000048819 -0.000015689 0.000034155 17 1 0.000071216 -0.000000058 0.000038884 18 1 0.000047639 -0.000054935 0.000047701 19 6 -0.000520051 0.000412395 -0.000305856 20 1 -0.000082967 0.000036281 -0.000072734 21 1 -0.000023089 0.000034897 -0.000008351 22 1 -0.000038589 0.000085078 -0.000005895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181633 RMS 0.000278515 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009110081 at pt 48 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.71775 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671711 0.976298 0.111522 2 1 0 -0.667344 0.918171 1.207829 3 6 0 0.322240 1.528843 -0.593201 4 1 0 0.292828 1.621766 -1.686652 5 6 0 1.568572 1.977319 0.052643 6 1 0 1.805783 3.041204 -0.035318 7 6 0 2.364664 1.113726 0.691597 8 1 0 3.305958 1.389269 1.169267 9 6 0 -1.823761 0.321037 -0.536784 10 6 0 2.001407 -0.324405 0.809929 11 8 0 -1.946536 -0.068522 -1.676170 12 8 0 -2.804860 0.134322 0.412035 13 8 0 1.588303 -0.924628 1.772265 14 8 0 2.193835 -0.923041 -0.414172 15 6 0 1.748927 -2.298608 -0.565095 16 1 0 2.446995 -2.710990 -1.300864 17 1 0 1.794900 -2.838281 0.387635 18 1 0 0.724979 -2.263610 -0.952195 19 6 0 -3.966505 -0.643048 0.018125 20 1 0 -3.748168 -1.692529 0.238444 21 1 0 -4.761330 -0.249057 0.659992 22 1 0 -4.193927 -0.503326 -1.045204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097855 0.000000 3 C 1.337863 2.143806 0.000000 4 H 2.140186 3.129696 1.097786 0.000000 5 C 2.454461 2.730489 1.473631 2.186112 0.000000 6 H 3.228525 3.488415 2.190747 2.651554 1.093552 7 C 3.094341 3.081852 2.448372 3.194789 1.337093 8 H 4.136570 4.001318 3.468191 4.158038 2.147362 9 C 1.475428 2.176590 2.463188 2.737525 3.820814 10 C 3.053712 2.970615 2.867560 3.597185 2.461455 11 O 2.431598 3.305653 2.978546 2.805697 4.419303 12 O 2.312911 2.411780 3.568465 4.026493 4.759486 13 O 3.388104 2.966891 3.635638 4.486256 3.373246 14 O 3.477814 3.769256 3.089766 3.421853 3.003491 15 C 4.128233 4.396509 4.084802 4.329833 4.324082 16 H 5.031626 5.400321 4.794951 4.854076 4.958211 17 H 4.550980 4.565775 4.711957 5.143045 4.832541 18 H 3.685002 4.089988 3.830636 3.977730 4.439237 19 C 3.672420 3.838914 4.846046 5.116401 6.124099 20 H 4.074719 4.152943 5.257099 5.569578 6.462974 21 H 4.304335 4.292233 5.529385 5.878029 6.737453 22 H 3.991655 4.419683 4.972904 5.005841 6.369086 6 7 8 9 10 6 H 0.000000 7 C 2.134461 0.000000 8 H 2.535831 1.090929 0.000000 9 C 4.563372 4.436235 5.510512 0.000000 10 C 3.475634 1.488011 2.183496 4.106354 0.000000 11 O 5.142245 5.058703 6.149012 1.210384 4.672517 12 O 5.468831 5.268905 6.284137 1.377561 4.844476 13 O 4.363769 2.434228 2.944158 4.304134 1.207069 14 O 4.001169 2.323861 3.015107 4.207593 1.376160 15 C 5.366329 3.688147 4.362659 4.430287 2.419073 16 H 5.924567 4.313367 4.863279 5.293049 3.217109 17 H 5.894688 4.004420 4.557019 4.891886 2.557450 18 H 5.490888 4.098416 4.950310 3.653635 2.914595 19 C 6.848056 6.604810 7.638334 2.414277 6.028636 20 H 7.302708 6.741449 7.754005 2.891154 5.937674 21 H 7.378092 7.255202 8.247702 3.222823 6.764818 22 H 7.041313 6.974701 8.045748 2.560420 6.469597 11 12 13 14 15 11 O 0.000000 12 O 2.266818 0.000000 13 O 5.011957 4.719267 0.000000 14 O 4.411973 5.175672 2.268740 0.000000 15 C 4.456929 5.254608 2.716040 1.453584 0.000000 16 H 5.140682 6.213840 3.656852 2.011735 1.094859 17 H 5.092072 5.476747 2.371065 2.114282 1.095926 18 H 3.532640 4.480063 3.156087 2.060129 1.095235 19 C 2.698331 1.452201 5.831997 6.181833 5.978895 20 H 3.090150 2.063334 5.605373 6.027057 5.588476 21 H 3.662419 2.009039 6.481619 7.069823 6.934331 22 H 2.374435 2.111788 6.445914 6.432562 6.226641 16 17 18 19 20 16 H 0.000000 17 H 1.814514 0.000000 18 H 1.813025 1.808348 0.000000 19 C 6.866520 6.176518 5.057446 0.000000 20 H 6.464270 5.662209 4.663990 1.094359 0.000000 21 H 7.865496 7.054247 6.062768 1.094974 1.813232 22 H 7.002927 6.585673 5.225216 1.096317 1.805729 21 22 21 H 0.000000 22 H 1.815019 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4069189 0.5396003 0.4799059 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0739972546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000054 0.000034 0.000001 Rot= 1.000000 0.000028 0.000030 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) = -0.221471880513 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000071356 -0.000445857 0.000024773 2 1 0.000009596 -0.000075801 -0.000011037 3 6 -0.000221184 -0.000150133 0.000058411 4 1 -0.000037980 0.000016663 0.000014383 5 6 -0.000175496 -0.000101653 -0.000070185 6 1 -0.000025717 -0.000006371 -0.000009793 7 6 0.000041988 0.000056284 -0.000147805 8 1 0.000002955 0.000021926 -0.000026361 9 6 -0.000287012 0.000014987 -0.000110466 10 6 0.000373490 -0.000009651 0.000069596 11 8 -0.000778260 0.000933133 -0.000305568 12 8 -0.000219252 -0.000373517 -0.000023789 13 8 0.001149682 -0.000002188 0.000317749 14 8 0.000161615 -0.000111808 0.000079234 15 6 0.000552449 -0.000249755 0.000395318 16 1 0.000048070 -0.000014640 0.000032538 17 1 0.000071528 -0.000000163 0.000037324 18 1 0.000047638 -0.000054110 0.000047748 19 6 -0.000503295 0.000400493 -0.000290296 20 1 -0.000080017 0.000036230 -0.000071279 21 1 -0.000021588 0.000032601 -0.000006680 22 1 -0.000037856 0.000083329 -0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149682 RMS 0.000272170 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009333938 at pt 48 Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 17.89494 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672631 0.970746 0.111862 2 1 0 -0.665860 0.906878 1.207779 3 6 0 0.319519 1.526953 -0.592520 4 1 0 0.287302 1.624337 -1.685573 5 6 0 1.566314 1.976055 0.051737 6 1 0 1.801906 3.040367 -0.036799 7 6 0 2.365202 1.114429 0.689758 8 1 0 3.306738 1.392654 1.165574 9 6 0 -1.827355 0.321416 -0.537776 10 6 0 2.006173 -0.324426 0.810637 11 8 0 -1.953957 -0.059826 -1.679550 12 8 0 -2.806831 0.130914 0.411976 13 8 0 1.599061 -0.924784 1.775465 14 8 0 2.195430 -0.924028 -0.413461 15 6 0 1.755974 -2.301812 -0.560131 16 1 0 2.454347 -2.713257 -1.296137 17 1 0 1.805846 -2.838969 0.393852 18 1 0 0.731205 -2.271890 -0.945389 19 6 0 -3.972915 -0.637987 0.014508 20 1 0 -3.759742 -1.689878 0.228246 21 1 0 -4.765106 -0.243808 0.659509 22 1 0 -4.200668 -0.490698 -1.047744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097797 0.000000 3 C 1.337865 2.143955 0.000000 4 H 2.139959 3.129657 1.097854 0.000000 5 C 2.455023 2.731698 1.473519 2.185823 0.000000 6 H 3.229360 3.491507 2.190141 2.649079 1.093664 7 C 3.095648 3.082005 2.449333 3.196853 1.337046 8 H 4.138078 4.002411 3.468777 4.159292 2.147106 9 C 1.475482 2.176878 2.462800 2.736204 3.821302 10 C 3.056427 2.968769 2.870759 3.603229 2.462036 11 O 2.431673 3.306113 2.977951 2.803513 4.419782 12 O 2.313050 2.412298 3.568194 4.025380 4.760118 13 O 3.394288 2.967679 3.640823 4.494164 3.374489 14 O 3.477341 3.763989 3.091668 3.428321 3.003777 15 C 4.130295 4.391638 4.089486 4.340307 4.325564 16 H 5.033123 5.395430 4.799161 4.864408 4.959336 17 H 4.553712 4.561050 4.716288 5.152774 4.833102 18 H 3.688255 4.085644 3.837344 3.990678 4.442602 19 C 3.672788 3.840197 4.845661 5.114473 6.125166 20 H 4.077097 4.156288 5.259470 5.570035 6.468160 21 H 4.303883 4.292843 5.527801 5.875049 6.736769 22 H 3.990934 4.419895 4.970939 5.002207 6.368031 6 7 8 9 10 6 H 0.000000 7 C 2.134109 0.000000 8 H 2.534793 1.091009 0.000000 9 C 4.562368 4.439959 5.514333 0.000000 10 C 3.475874 1.487890 2.183075 4.114762 0.000000 11 O 5.139682 5.064349 6.154620 1.210381 4.685475 12 O 5.468709 5.272039 6.287737 1.377569 4.850904 13 O 4.364386 2.433952 2.942558 4.317919 1.207088 14 O 4.001645 2.324053 3.015854 4.213001 1.376138 15 C 5.367947 3.688372 4.362569 4.440954 2.419021 16 H 5.925858 4.313108 4.862622 5.302577 3.216499 17 H 5.895088 4.003723 4.555751 4.904703 2.556710 18 H 5.494726 4.100099 4.951608 3.665735 2.915783 19 C 6.847005 6.610495 7.644724 2.414311 6.040002 20 H 7.305983 6.752190 7.766320 2.892441 5.953941 21 H 7.375385 7.258582 8.251592 3.222321 6.773445 22 H 7.037139 6.978968 8.050276 2.559729 6.481211 11 12 13 14 15 11 O 0.000000 12 O 2.266773 0.000000 13 O 5.030827 4.731330 0.000000 14 O 4.423487 5.178500 2.268711 0.000000 15 C 4.476963 5.261401 2.715849 1.453589 0.000000 16 H 5.159539 6.219884 3.655802 2.011839 1.094859 17 H 5.114563 5.486102 2.369751 2.114362 1.095951 18 H 3.555603 4.487049 3.157676 2.060009 1.095204 19 C 2.698202 1.452219 5.850652 6.189786 5.993221 20 H 3.091539 2.063268 5.629922 6.038409 5.605277 21 H 3.661640 2.009111 6.497053 7.075522 6.946034 22 H 2.373297 2.111863 6.464967 6.442061 6.244957 16 17 18 19 20 16 H 0.000000 17 H 1.814503 0.000000 18 H 1.813022 1.808314 0.000000 19 C 6.879988 6.195345 5.071467 0.000000 20 H 6.479657 5.685385 4.678115 1.094350 0.000000 21 H 7.876752 7.069854 6.074392 1.094974 1.813246 22 H 7.020733 6.608387 5.244663 1.096333 1.805713 21 22 21 H 0.000000 22 H 1.815009 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076940 0.5378207 0.4785808 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9110739259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000049 0.000033 0.000004 Rot= 1.000000 0.000028 0.000029 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) = -0.221580457928 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.95D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000074748 -0.000428306 0.000016818 2 1 0.000008372 -0.000072450 -0.000011310 3 6 -0.000213907 -0.000150519 0.000051791 4 1 -0.000036289 0.000015029 0.000013421 5 6 -0.000172285 -0.000102682 -0.000068906 6 1 -0.000025187 -0.000006537 -0.000009531 7 6 0.000036328 0.000052336 -0.000140348 8 1 0.000002184 0.000021251 -0.000025012 9 6 -0.000283296 0.000019263 -0.000111842 10 6 0.000362148 -0.000011429 0.000069665 11 8 -0.000763275 0.000920338 -0.000293454 12 8 -0.000214342 -0.000364712 -0.000027520 13 8 0.001117878 -0.000004073 0.000306870 14 8 0.000161493 -0.000112035 0.000081263 15 6 0.000549415 -0.000244595 0.000385723 16 1 0.000047243 -0.000013632 0.000030946 17 1 0.000071759 -0.000000235 0.000035760 18 1 0.000047608 -0.000053244 0.000047783 19 6 -0.000486770 0.000388274 -0.000275357 20 1 -0.000077096 0.000036146 -0.000069846 21 1 -0.000020134 0.000030274 -0.000005132 22 1 -0.000037100 0.000081536 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117878 RMS 0.000265850 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009575298 at pt 48 Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.07212 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673612 0.965290 0.112111 2 1 0 -0.664520 0.895825 1.207612 3 6 0 0.316822 1.525010 -0.591907 4 1 0 0.281893 1.626714 -1.684551 5 6 0 1.564044 1.974747 0.050824 6 1 0 1.798018 3.039482 -0.038277 7 6 0 2.365681 1.115100 0.687968 8 1 0 3.307415 1.396019 1.161991 9 6 0 -1.830985 0.321858 -0.538805 10 6 0 2.010907 -0.324472 0.811364 11 8 0 -1.961414 -0.051040 -1.682899 12 8 0 -2.808806 0.127505 0.411883 13 8 0 1.609774 -0.924960 1.778636 14 8 0 2.197062 -0.925040 -0.412713 15 6 0 1.763153 -2.305027 -0.555171 16 1 0 2.461758 -2.715423 -1.291543 17 1 0 1.817094 -2.839707 0.400008 18 1 0 0.737528 -2.280243 -0.938425 19 6 0 -3.979263 -0.632961 0.010996 20 1 0 -3.771146 -1.687199 0.218004 21 1 0 -4.768764 -0.238770 0.659279 22 1 0 -4.207465 -0.478021 -1.050086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097739 0.000000 3 C 1.337866 2.144102 0.000000 4 H 2.139734 3.129617 1.097923 0.000000 5 C 2.455578 2.732897 1.473408 2.185536 0.000000 6 H 3.230146 3.494510 2.189538 2.646653 1.093775 7 C 3.096991 3.082244 2.450292 3.198870 1.336999 8 H 4.139608 4.003566 3.469358 4.160506 2.146849 9 C 1.475536 2.177165 2.462411 2.734891 3.821770 10 C 3.059262 2.967161 2.873966 3.609184 2.462624 11 O 2.431752 3.306590 2.977340 2.801300 4.420233 12 O 2.313180 2.412771 3.567936 4.024312 4.760724 13 O 3.400618 2.968794 3.646033 4.501996 3.375755 14 O 3.477004 3.758943 3.093568 3.434660 3.004054 15 C 4.132561 4.387078 4.094193 4.350657 4.327048 16 H 5.034723 5.390779 4.803282 4.874466 4.960397 17 H 4.556808 4.556844 4.720749 5.162475 4.833728 18 H 3.691669 4.081497 3.844089 4.003575 4.445973 19 C 3.673140 3.841432 4.845274 5.112578 6.126172 20 H 4.079415 4.159623 5.261723 5.570355 6.473180 21 H 4.303420 4.293343 5.526261 5.872197 6.736047 22 H 3.990234 4.420081 4.969027 4.998678 6.366977 6 7 8 9 10 6 H 0.000000 7 C 2.133757 0.000000 8 H 2.533751 1.091090 0.000000 9 C 4.561323 4.443670 5.518123 0.000000 10 C 3.476119 1.487770 2.182650 4.123206 0.000000 11 O 5.137065 5.069974 6.160190 1.210378 4.698451 12 O 5.468554 5.275119 6.291260 1.377577 4.857315 13 O 4.365021 2.433679 2.940948 4.331733 1.207108 14 O 4.002108 2.324242 3.016602 4.218508 1.376117 15 C 5.369560 3.688592 4.362469 4.451811 2.418966 16 H 5.927070 4.312842 4.861987 5.312187 3.215918 17 H 5.895534 4.003045 4.554453 4.917860 2.556009 18 H 5.498580 4.101754 4.952875 3.678027 2.916898 19 C 6.845893 6.616065 7.650963 2.414345 6.051272 20 H 7.309089 6.762721 7.778392 2.893665 5.970029 21 H 7.372662 7.261824 8.255296 3.221841 6.781918 22 H 7.032952 6.983202 8.054734 2.559077 6.492821 11 12 13 14 15 11 O 0.000000 12 O 2.266730 0.000000 13 O 5.049688 4.743369 0.000000 14 O 4.435107 5.181364 2.268682 0.000000 15 C 4.497180 5.268323 2.715652 1.453595 0.000000 16 H 5.178469 6.225973 3.654810 2.011934 1.094859 17 H 5.137343 5.495766 2.368513 2.114437 1.095975 18 H 3.578809 4.494115 3.159118 2.059900 1.095174 19 C 2.698078 1.452236 5.869170 6.197728 6.007636 20 H 3.092827 2.063210 5.654281 6.049645 5.622098 21 H 3.660909 2.009178 6.512263 7.081163 6.957748 22 H 2.372237 2.111933 6.483957 6.451670 6.263479 16 17 18 19 20 16 H 0.000000 17 H 1.814492 0.000000 18 H 1.813020 1.808278 0.000000 19 C 6.893475 6.214404 5.085573 0.000000 20 H 6.495003 5.708751 4.692246 1.094340 0.000000 21 H 7.887963 7.085593 6.086010 1.094975 1.813260 22 H 7.038665 6.631414 5.264354 1.096348 1.805696 21 22 21 H 0.000000 22 H 1.815001 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4084690 0.5360455 0.4772557 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7478465131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000043 0.000031 0.000007 Rot= 1.000000 0.000029 0.000029 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) = -0.221686435143 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000078049 -0.000410766 0.000009424 2 1 0.000007174 -0.000069122 -0.000011502 3 6 -0.000206663 -0.000150782 0.000045357 4 1 -0.000034618 0.000013424 0.000012451 5 6 -0.000168919 -0.000103609 -0.000067730 6 1 -0.000024643 -0.000006694 -0.000009290 7 6 0.000031035 0.000048453 -0.000133189 8 1 0.000001459 0.000020578 -0.000023716 9 6 -0.000279527 0.000023513 -0.000112934 10 6 0.000350988 -0.000013134 0.000069654 11 8 -0.000748084 0.000907267 -0.000281329 12 8 -0.000209575 -0.000355842 -0.000031117 13 8 0.001086238 -0.000005764 0.000296227 14 8 0.000161337 -0.000112281 0.000083115 15 6 0.000545786 -0.000239392 0.000376173 16 1 0.000046343 -0.000012664 0.000029384 17 1 0.000071908 -0.000000273 0.000034188 18 1 0.000047551 -0.000052342 0.000047808 19 6 -0.000470486 0.000375773 -0.000261039 20 1 -0.000074209 0.000036035 -0.000068439 21 1 -0.000018725 0.000027922 -0.000003706 22 1 -0.000036322 0.000079701 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086238 RMS 0.000259556 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009837436 at pt 48 Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.24931 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674655 0.959933 0.112269 2 1 0 -0.663329 0.885023 1.207331 3 6 0 0.314149 1.523014 -0.591361 4 1 0 0.276603 1.628889 -1.683591 5 6 0 1.561764 1.973393 0.049904 6 1 0 1.794121 3.038550 -0.039754 7 6 0 2.366102 1.115738 0.686227 8 1 0 3.307991 1.399360 1.158518 9 6 0 -1.834651 0.322365 -0.539870 10 6 0 2.015609 -0.324544 0.812109 11 8 0 -1.968906 -0.042164 -1.686212 12 8 0 -2.810787 0.124097 0.411755 13 8 0 1.620440 -0.925155 1.781779 14 8 0 2.198734 -0.926077 -0.411928 15 6 0 1.770461 -2.308253 -0.550215 16 1 0 2.469218 -2.717492 -1.287087 17 1 0 1.828647 -2.840494 0.406103 18 1 0 0.743947 -2.288664 -0.931298 19 6 0 -3.985549 -0.627978 0.007586 20 1 0 -3.782377 -1.684497 0.207712 21 1 0 -4.772306 -0.233955 0.659299 22 1 0 -4.214317 -0.465298 -1.052230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097680 0.000000 3 C 1.337868 2.144246 0.000000 4 H 2.139512 3.129575 1.097992 0.000000 5 C 2.456127 2.734086 1.473297 2.185252 0.000000 6 H 3.230884 3.497421 2.188935 2.644278 1.093887 7 C 3.098372 3.082569 2.451248 3.200839 1.336951 8 H 4.141160 4.004785 3.469936 4.161680 2.146589 9 C 1.475591 2.177450 2.462021 2.733587 3.822219 10 C 3.062218 2.965799 2.877180 3.615046 2.463218 11 O 2.431834 3.307083 2.976713 2.799059 4.420655 12 O 2.313303 2.413198 3.567693 4.023289 4.761306 13 O 3.407094 2.970242 3.651264 4.509749 3.377042 14 O 3.476806 3.754130 3.095465 3.440867 3.004320 15 C 4.135036 4.382844 4.098920 4.360876 4.328532 16 H 5.036427 5.386380 4.807312 4.884240 4.961392 17 H 4.560275 4.553174 4.725340 5.172141 4.834419 18 H 3.695247 4.077554 3.850866 4.016413 4.449349 19 C 3.673477 3.842617 4.844884 5.110721 6.127120 20 H 4.081672 4.162947 5.263854 5.570536 6.478032 21 H 4.302947 4.293733 5.524773 5.869481 6.735294 22 H 3.989555 4.420238 4.967171 4.995258 6.365927 6 7 8 9 10 6 H 0.000000 7 C 2.133405 0.000000 8 H 2.532706 1.091171 0.000000 9 C 4.560237 4.447367 5.521884 0.000000 10 C 3.476367 1.487650 2.182222 4.131687 0.000000 11 O 5.134393 5.075578 6.165721 1.210375 4.711444 12 O 5.468370 5.278150 6.294711 1.377585 4.863708 13 O 4.365674 2.433412 2.939329 4.345574 1.207126 14 O 4.002560 2.324427 3.017351 4.224117 1.376097 15 C 5.371167 3.688806 4.362358 4.462856 2.418911 16 H 5.928205 4.312568 4.861378 5.321874 3.215367 17 H 5.896027 4.002386 4.553125 4.931358 2.555348 18 H 5.502447 4.103380 4.954107 3.690508 2.917938 19 C 6.844724 6.621523 7.657053 2.414378 6.062444 20 H 7.312026 6.773041 7.790219 2.894824 5.985934 21 H 7.369934 7.264934 8.258822 3.221384 6.790240 22 H 7.028754 6.987405 8.059124 2.558464 6.504426 11 12 13 14 15 11 O 0.000000 12 O 2.266688 0.000000 13 O 5.068535 4.755383 0.000000 14 O 4.446833 5.184266 2.268651 0.000000 15 C 4.517578 5.275371 2.715449 1.453600 0.000000 16 H 5.197463 6.232105 3.653879 2.012022 1.094859 17 H 5.160411 5.505740 2.367352 2.114505 1.095997 18 H 3.602253 4.501259 3.160409 2.059805 1.095144 19 C 2.697959 1.452252 5.887546 6.205660 6.022136 20 H 3.094008 2.063160 5.678443 6.060762 5.638930 21 H 3.660227 2.009238 6.527245 7.086745 6.969465 22 H 2.371255 2.111998 6.502882 6.461388 6.282203 16 17 18 19 20 16 H 0.000000 17 H 1.814484 0.000000 18 H 1.813020 1.808240 0.000000 19 C 6.906972 6.233692 5.099756 0.000000 20 H 6.510295 5.732301 4.706375 1.094332 0.000000 21 H 7.899117 7.101460 6.097612 1.094975 1.813274 22 H 7.056711 6.654751 5.284285 1.096362 1.805678 21 22 21 H 0.000000 22 H 1.814994 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4092442 0.5342747 0.4759306 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5843152151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000038 0.000029 0.000010 Rot= 1.000000 0.000029 0.000028 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) = -0.221789827539 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.91D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.51D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.17D-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 -0.000081242 -0.000393278 0.000002575 2 1 0.000006004 -0.000065824 -0.000011614 3 6 -0.000199462 -0.000150903 0.000039123 4 1 -0.000032969 0.000011853 0.000011476 5 6 -0.000165406 -0.000104432 -0.000066657 6 1 -0.000024086 -0.000006843 -0.000009067 7 6 0.000026094 0.000044648 -0.000126324 8 1 0.000000781 0.000019905 -0.000022470 9 6 -0.000275697 0.000027721 -0.000113744 10 6 0.000340005 -0.000014767 0.000069557 11 8 -0.000732695 0.000893916 -0.000269212 12 8 -0.000204936 -0.000346917 -0.000034571 13 8 0.001054775 -0.000007272 0.000285814 14 8 0.000161125 -0.000112532 0.000084786 15 6 0.000541578 -0.000234163 0.000366683 16 1 0.000045368 -0.000011736 0.000027854 17 1 0.000071979 -0.000000277 0.000032610 18 1 0.000047469 -0.000051406 0.000047822 19 6 -0.000454448 0.000363026 -0.000247335 20 1 -0.000071359 0.000035901 -0.000067057 21 1 -0.000017356 0.000025550 -0.000002401 22 1 -0.000035523 0.000077829 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054775 RMS 0.000253289 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010122534 at pt 48 Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.42650 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675763 0.954682 0.112341 2 1 0 -0.662290 0.874483 1.206944 3 6 0 0.311502 1.520964 -0.590884 4 1 0 0.271437 1.630858 -1.682697 5 6 0 1.559475 1.971992 0.048974 6 1 0 1.790216 3.037569 -0.041232 7 6 0 2.366468 1.116341 0.684532 8 1 0 3.308467 1.402678 1.155152 9 6 0 -1.838354 0.322940 -0.540968 10 6 0 2.020280 -0.324640 0.812872 11 8 0 -1.976430 -0.033197 -1.689489 12 8 0 -2.812773 0.120690 0.411592 13 8 0 1.631057 -0.925370 1.784895 14 8 0 2.200446 -0.927141 -0.411107 15 6 0 1.777895 -2.311489 -0.545264 16 1 0 2.476720 -2.719464 -1.282772 17 1 0 1.840505 -2.841328 0.412133 18 1 0 0.750458 -2.297151 -0.924002 19 6 0 -3.991771 -0.623042 0.004275 20 1 0 -3.793427 -1.681776 0.197366 21 1 0 -4.775735 -0.229378 0.659564 22 1 0 -4.221223 -0.452533 -1.054176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097620 0.000000 3 C 1.337869 2.144387 0.000000 4 H 2.139291 3.129533 1.098061 0.000000 5 C 2.456669 2.735263 1.473188 2.184972 0.000000 6 H 3.231572 3.500239 2.188334 2.641957 1.093998 7 C 3.099792 3.082984 2.452202 3.202758 1.336903 8 H 4.142734 4.006069 3.470510 4.162813 2.146328 9 C 1.475645 2.177733 2.461632 2.732291 3.822649 10 C 3.065299 2.964687 2.880401 3.620814 2.463819 11 O 2.431919 3.307593 2.976068 2.796789 4.421048 12 O 2.313419 2.413579 3.567467 4.022313 4.761866 13 O 3.413715 2.972026 3.656515 4.517418 3.378350 14 O 3.476756 3.749559 3.097361 3.446937 3.004578 15 C 4.137723 4.378944 4.103667 4.370957 4.330016 16 H 5.038238 5.382242 4.811248 4.893721 4.962323 17 H 4.564118 4.550051 4.730062 5.181770 4.835175 18 H 3.698991 4.073825 3.857674 4.029185 4.452727 19 C 3.673799 3.843753 4.844495 5.108902 6.128012 20 H 4.083867 4.166260 5.265863 5.570574 6.482715 21 H 4.302466 4.294014 5.523340 5.866907 6.734518 22 H 3.988897 4.420366 4.965372 4.991949 6.364883 6 7 8 9 10 6 H 0.000000 7 C 2.133054 0.000000 8 H 2.531658 1.091253 0.000000 9 C 4.559108 4.451052 5.525615 0.000000 10 C 3.476619 1.487530 2.181791 4.140205 0.000000 11 O 5.131664 5.081159 6.171212 1.210372 4.724451 12 O 5.468157 5.281132 6.298092 1.377595 4.870087 13 O 4.366343 2.433148 2.937701 4.359441 1.207144 14 O 4.003001 2.324609 3.018101 4.229830 1.376079 15 C 5.372766 3.689015 4.362236 4.474091 2.418853 16 H 5.929261 4.312289 4.860795 5.331637 3.214847 17 H 5.896567 4.001748 4.551767 4.945199 2.554727 18 H 5.506325 4.104973 4.955303 3.703180 2.918900 19 C 6.843502 6.626871 7.662998 2.414411 6.073519 20 H 7.314794 6.783148 7.801802 2.895917 6.001654 21 H 7.367209 7.267919 8.262175 3.220953 6.798411 22 H 7.024548 6.991577 8.063447 2.557891 6.516025 11 12 13 14 15 11 O 0.000000 12 O 2.266647 0.000000 13 O 5.087365 4.767372 0.000000 14 O 4.458664 5.187210 2.268619 0.000000 15 C 4.538152 5.282547 2.715240 1.453605 0.000000 16 H 5.216511 6.238275 3.653013 2.012101 1.094860 17 H 5.183764 5.516027 2.366272 2.114568 1.096020 18 H 3.625931 4.508479 3.161545 2.059722 1.095114 19 C 2.697843 1.452267 5.905778 6.213580 6.036713 20 H 3.095079 2.063118 5.702405 6.071756 5.655764 21 H 3.659596 2.009292 6.541999 7.092271 6.981179 22 H 2.370351 2.112058 6.521739 6.471215 6.301121 16 17 18 19 20 16 H 0.000000 17 H 1.814477 0.000000 18 H 1.813020 1.808200 0.000000 19 C 6.920467 6.253206 5.114009 0.000000 20 H 6.525515 5.756029 4.720492 1.094323 0.000000 21 H 7.910202 7.117453 6.109188 1.094976 1.813289 22 H 7.074862 6.678394 5.304449 1.096376 1.805659 21 22 21 H 0.000000 22 H 1.814989 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4100197 0.5325085 0.4746054 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4204828140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000032 0.000027 0.000013 Rot= 1.000000 0.000029 0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221890651382 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=4.96D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.15D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000084303 -0.000375870 -0.000003735 2 1 0.000004866 -0.000062563 -0.000011654 3 6 -0.000192318 -0.000150877 0.000033098 4 1 -0.000031346 0.000010320 0.000010502 5 6 -0.000161759 -0.000105138 -0.000065671 6 1 -0.000023518 -0.000006981 -0.000008862 7 6 0.000021496 0.000040919 -0.000119756 8 1 0.000000148 0.000019233 -0.000021276 9 6 -0.000271802 0.000031866 -0.000114283 10 6 0.000329196 -0.000016321 0.000069373 11 8 -0.000717120 0.000880281 -0.000257120 12 8 -0.000200405 -0.000337945 -0.000037876 13 8 0.001023505 -0.000008600 0.000275625 14 8 0.000160838 -0.000112785 0.000086273 15 6 0.000536806 -0.000228911 0.000357259 16 1 0.000044322 -0.000010849 0.000026360 17 1 0.000071972 -0.000000245 0.000031024 18 1 0.000047366 -0.000050440 0.000047827 19 6 -0.000438665 0.000350073 -0.000234244 20 1 -0.000068547 0.000035751 -0.000065703 21 1 -0.000016028 0.000023161 -0.000001218 22 1 -0.000034705 0.000075921 0.000004059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023505 RMS 0.000247051 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010434006 at pt 48 Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.60369 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676936 0.949541 0.112329 2 1 0 -0.661407 0.864213 1.206457 3 6 0 0.308881 1.518859 -0.590476 4 1 0 0.266397 1.632615 -1.681872 5 6 0 1.557179 1.970545 0.048034 6 1 0 1.786307 3.036539 -0.042715 7 6 0 2.366781 1.116910 0.682883 8 1 0 3.308848 1.405970 1.151891 9 6 0 -1.842093 0.323584 -0.542097 10 6 0 2.024918 -0.324763 0.813654 11 8 0 -1.983986 -0.024139 -1.692727 12 8 0 -2.814767 0.117286 0.411392 13 8 0 1.641622 -0.925601 1.787984 14 8 0 2.202199 -0.928232 -0.410250 15 6 0 1.785454 -2.314734 -0.540316 16 1 0 2.484255 -2.721340 -1.278604 17 1 0 1.852670 -2.842209 0.418098 18 1 0 0.757061 -2.305702 -0.916532 19 6 0 -3.997929 -0.618159 0.001061 20 1 0 -3.804292 -1.679041 0.186960 21 1 0 -4.779051 -0.225053 0.660069 22 1 0 -4.228182 -0.439730 -1.055922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097560 0.000000 3 C 1.337870 2.144525 0.000000 4 H 2.139072 3.129490 1.098130 0.000000 5 C 2.457205 2.736428 1.473079 2.184694 0.000000 6 H 3.232208 3.502960 2.187734 2.639690 1.094110 7 C 3.101251 3.083489 2.453153 3.204626 1.336856 8 H 4.144332 4.007418 3.471079 4.163903 2.146064 9 C 1.475699 2.178013 2.461243 2.731004 3.823060 10 C 3.068505 2.963832 2.883627 3.626483 2.464426 11 O 2.432007 3.308119 2.975405 2.794490 4.421409 12 O 2.313527 2.413916 3.567258 4.021387 4.762407 13 O 3.420481 2.974148 3.661783 4.524999 3.379678 14 O 3.476858 3.745243 3.099256 3.452867 3.004827 15 C 4.140628 4.375391 4.108432 4.380896 4.331499 16 H 5.040158 5.378374 4.815087 4.902902 4.963187 17 H 4.568344 4.547489 4.734915 5.191357 4.835997 18 H 3.702906 4.070319 3.864511 4.041885 4.456105 19 C 3.674107 3.844839 4.844108 5.107126 6.128852 20 H 4.085996 4.169561 5.267748 5.570468 6.487230 21 H 4.301980 4.294186 5.521970 5.864484 6.733725 22 H 3.988262 4.420465 4.963633 4.988754 6.363847 6 7 8 9 10 6 H 0.000000 7 C 2.132702 0.000000 8 H 2.530606 1.091336 0.000000 9 C 4.557937 4.454724 5.529317 0.000000 10 C 3.476874 1.487411 2.181357 4.148758 0.000000 11 O 5.128878 5.086716 6.176661 1.210369 4.737471 12 O 5.467919 5.284070 6.301405 1.377605 4.876451 13 O 4.367030 2.432890 2.936065 4.373330 1.207162 14 O 4.003431 2.324787 3.018851 4.235650 1.376062 15 C 5.374358 3.689219 4.362102 4.485513 2.418794 16 H 5.930238 4.312006 4.860242 5.341470 3.214361 17 H 5.897154 4.001130 4.550377 4.959385 2.554147 18 H 5.510213 4.106531 4.956461 3.716040 2.919782 19 C 6.842231 6.632110 7.668801 2.414442 6.084495 20 H 7.317393 6.793042 7.813139 2.896939 6.017184 21 H 7.364497 7.270784 8.265363 3.220548 6.806433 22 H 7.020335 6.995720 8.067705 2.557358 6.527618 11 12 13 14 15 11 O 0.000000 12 O 2.266609 0.000000 13 O 5.106174 4.779333 0.000000 14 O 4.470601 5.190198 2.268587 0.000000 15 C 4.558897 5.289849 2.715024 1.453609 0.000000 16 H 5.235605 6.244479 3.652214 2.012170 1.094861 17 H 5.207401 5.526628 2.365272 2.114625 1.096041 18 H 3.649841 4.515773 3.162520 2.059653 1.095085 19 C 2.697730 1.452282 5.923863 6.221488 6.051361 20 H 3.096036 2.063085 5.726162 6.082623 5.672591 21 H 3.659017 2.009340 6.556524 7.097739 6.992883 22 H 2.369526 2.112112 6.540525 6.481151 6.320230 16 17 18 19 20 16 H 0.000000 17 H 1.814471 0.000000 18 H 1.813022 1.808158 0.000000 19 C 6.933947 6.272944 5.128324 0.000000 20 H 6.540649 5.779931 4.734590 1.094314 0.000000 21 H 7.921206 7.133567 6.120728 1.094977 1.813303 22 H 7.093105 6.702343 5.324841 1.096388 1.805639 21 22 21 H 0.000000 22 H 1.814985 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4107955 0.5307471 0.4732801 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2563547450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000026 0.000024 0.000016 Rot= 1.000000 0.000029 0.000026 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) = -0.221988923819 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.88D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000087215 -0.000358573 -0.000009519 2 1 0.000003765 -0.000059345 -0.000011626 3 6 -0.000185245 -0.000150691 0.000027289 4 1 -0.000029752 0.000008827 0.000009534 5 6 -0.000157981 -0.000105723 -0.000064767 6 1 -0.000022938 -0.000007108 -0.000008671 7 6 0.000017227 0.000037268 -0.000113481 8 1 -0.000000442 0.000018563 -0.000020133 9 6 -0.000267841 0.000035941 -0.000114559 10 6 0.000318562 -0.000017790 0.000069094 11 8 -0.000701369 0.000866356 -0.000245072 12 8 -0.000195969 -0.000328943 -0.000041028 13 8 0.000992440 -0.000009755 0.000265661 14 8 0.000160460 -0.000113028 0.000087569 15 6 0.000531483 -0.000223650 0.000347912 16 1 0.000043207 -0.000010002 0.000024903 17 1 0.000071889 -0.000000177 0.000029429 18 1 0.000047244 -0.000049446 0.000047824 19 6 -0.000423141 0.000336944 -0.000221755 20 1 -0.000065781 0.000035587 -0.000064378 21 1 -0.000014734 0.000020763 -0.000000155 22 1 -0.000033868 0.000073981 0.000005927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992440 RMS 0.000240843 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.010775266 at pt 48 Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.78088 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678176 0.944515 0.112237 2 1 0 -0.660682 0.854224 1.205875 3 6 0 0.306289 1.516700 -0.590138 4 1 0 0.261488 1.634157 -1.681120 5 6 0 1.554878 1.969051 0.047081 6 1 0 1.782396 3.035459 -0.044205 7 6 0 2.367041 1.117442 0.681279 8 1 0 3.309135 1.409235 1.148733 9 6 0 -1.845871 0.324302 -0.543257 10 6 0 2.029525 -0.324911 0.814454 11 8 0 -1.991571 -0.014990 -1.695922 12 8 0 -2.816770 0.113885 0.411157 13 8 0 1.652133 -0.925850 1.791045 14 8 0 2.203994 -0.929353 -0.409358 15 6 0 1.793133 -2.317988 -0.535373 16 1 0 2.491813 -2.723124 -1.274586 17 1 0 1.865144 -2.843133 0.423995 18 1 0 0.763752 -2.314314 -0.908882 19 6 0 -4.004022 -0.613337 -0.002059 20 1 0 -3.814966 -1.676297 0.176487 21 1 0 -4.782257 -0.220996 0.660811 22 1 0 -4.235192 -0.426891 -1.057469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097499 0.000000 3 C 1.337870 2.144661 0.000000 4 H 2.138855 3.129446 1.098200 0.000000 5 C 2.457733 2.737581 1.472972 2.184420 0.000000 6 H 3.232790 3.505583 2.187136 2.637480 1.094222 7 C 3.102751 3.084087 2.454101 3.206443 1.336807 8 H 4.145954 4.008834 3.471643 4.164950 2.145798 9 C 1.475753 2.178291 2.460854 2.729727 3.823453 10 C 3.071839 2.963239 2.886859 3.632050 2.465039 11 O 2.432097 3.308660 2.974725 2.792164 4.421740 12 O 2.313630 2.414207 3.567068 4.020512 4.762930 13 O 3.427390 2.976609 3.667067 4.532489 3.381024 14 O 3.477117 3.741189 3.101152 3.458655 3.005068 15 C 4.143753 4.372195 4.113215 4.390686 4.332981 16 H 5.042190 5.374787 4.818827 4.911773 4.963986 17 H 4.572958 4.545502 4.739899 5.200899 4.836885 18 H 3.706994 4.067044 3.871374 4.054509 4.459480 19 C 3.674400 3.845876 4.843724 5.105393 6.129642 20 H 4.088060 4.172851 5.269505 5.570214 6.491575 21 H 4.301492 4.294249 5.520666 5.862217 6.732923 22 H 3.987648 4.420533 4.961955 4.985678 6.362821 6 7 8 9 10 6 H 0.000000 7 C 2.132352 0.000000 8 H 2.529553 1.091419 0.000000 9 C 4.556725 4.458384 5.532991 0.000000 10 C 3.477133 1.487292 2.180919 4.157348 0.000000 11 O 5.126035 5.092248 6.182068 1.210366 4.750500 12 O 5.467657 5.286965 6.304654 1.377616 4.882803 13 O 4.367731 2.432636 2.934423 4.387240 1.207179 14 O 4.003850 2.324961 3.019599 4.241577 1.376046 15 C 5.375942 3.689416 4.361957 4.497122 2.418733 16 H 5.931137 4.311719 4.859720 5.351368 3.213910 17 H 5.897788 4.000532 4.548955 4.973917 2.553609 18 H 5.514107 4.108053 4.957577 3.729089 2.920581 19 C 6.840914 6.637243 7.674462 2.414472 6.095372 20 H 7.319823 6.802721 7.824230 2.897889 6.032522 21 H 7.361808 7.273534 8.268394 3.220170 6.814307 22 H 7.016120 6.999836 8.071899 2.556866 6.539203 11 12 13 14 15 11 O 0.000000 12 O 2.266571 0.000000 13 O 5.124957 4.791267 0.000000 14 O 4.482641 5.193232 2.268553 0.000000 15 C 4.579810 5.297276 2.714802 1.453614 0.000000 16 H 5.254735 6.250712 3.651485 2.012231 1.094862 17 H 5.231319 5.537548 2.364355 2.114675 1.096061 18 H 3.673979 4.523139 3.163331 2.059597 1.095057 19 C 2.697619 1.452296 5.941799 6.229383 6.066075 20 H 3.096874 2.063060 5.749708 6.093358 5.689402 21 H 3.658491 2.009381 6.570816 7.103149 7.004569 22 H 2.368781 2.112161 6.559238 6.491197 6.339522 16 17 18 19 20 16 H 0.000000 17 H 1.814467 0.000000 18 H 1.813025 1.808114 0.000000 19 C 6.947402 6.292902 5.142695 0.000000 20 H 6.555678 5.804000 4.748657 1.094306 0.000000 21 H 7.932118 7.149799 6.132220 1.094978 1.813318 22 H 7.111429 6.726594 5.345455 1.096400 1.805618 21 22 21 H 0.000000 22 H 1.814982 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4115719 0.5289905 0.4719548 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0919389760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000021 0.000022 0.000019 Rot= 1.000000 0.000029 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) = -0.222084662800 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.86D-07 Max=4.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000089978 -0.000341435 -0.000014794 2 1 0.000002701 -0.000056175 -0.000011535 3 6 -0.000178247 -0.000150336 0.000021711 4 1 -0.000028189 0.000007385 0.000008575 5 6 -0.000154095 -0.000106183 -0.000063935 6 1 -0.000022347 -0.000007226 -0.000008498 7 6 0.000013281 0.000033722 -0.000107498 8 1 -0.000000985 0.000017896 -0.000019042 9 6 -0.000263785 0.000039917 -0.000114569 10 6 0.000308090 -0.000019190 0.000068719 11 8 -0.000685454 0.000852144 -0.000233085 12 8 -0.000191613 -0.000319912 -0.000044020 13 8 0.000961598 -0.000010742 0.000255913 14 8 0.000159978 -0.000113252 0.000088678 15 6 0.000525624 -0.000218387 0.000338652 16 1 0.000042023 -0.000009195 0.000023488 17 1 0.000071729 -0.000000074 0.000027824 18 1 0.000047106 -0.000048425 0.000047815 19 6 -0.000407889 0.000323681 -0.000209864 20 1 -0.000063056 0.000035419 -0.000063082 21 1 -0.000013475 0.000018357 0.000000787 22 1 -0.000033017 0.000072009 0.000007759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961598 RMS 0.000234667 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011150245 at pt 48 Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 18.95807 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679483 0.939608 0.112067 2 1 0 -0.660117 0.844524 1.205206 3 6 0 0.303724 1.514487 -0.589871 4 1 0 0.256710 1.635479 -1.680443 5 6 0 1.552574 1.967510 0.046113 6 1 0 1.778485 3.034329 -0.045704 7 6 0 2.367252 1.117938 0.679717 8 1 0 3.309331 1.412471 1.145674 9 6 0 -1.849685 0.325093 -0.544444 10 6 0 2.034099 -0.325086 0.815270 11 8 0 -1.999184 -0.005750 -1.699074 12 8 0 -2.818783 0.110489 0.410885 13 8 0 1.662588 -0.926114 1.794079 14 8 0 2.205831 -0.930505 -0.408429 15 6 0 1.800932 -2.321251 -0.530434 16 1 0 2.499385 -2.724816 -1.270721 17 1 0 1.877929 -2.844101 0.429823 18 1 0 0.770528 -2.322985 -0.901045 19 6 0 -4.010047 -0.608579 -0.005088 20 1 0 -3.825444 -1.673548 0.165942 21 1 0 -4.785354 -0.217221 0.661784 22 1 0 -4.242254 -0.414021 -1.058817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097437 0.000000 3 C 1.337871 2.144794 0.000000 4 H 2.138641 3.129401 1.098270 0.000000 5 C 2.458254 2.738722 1.472865 2.184149 0.000000 6 H 3.233319 3.508105 2.186539 2.635327 1.094334 7 C 3.104291 3.084779 2.455046 3.208207 1.336759 8 H 4.147600 4.010315 3.472203 4.165953 2.145530 9 C 1.475807 2.178567 2.460466 2.728462 3.823828 10 C 3.075301 2.962911 2.890095 3.637515 2.465657 11 O 2.432189 3.309216 2.974028 2.789810 4.422039 12 O 2.313727 2.414454 3.566899 4.019689 4.763438 13 O 3.434440 2.979411 3.672364 4.539885 3.382388 14 O 3.477539 3.737406 3.103049 3.464298 3.005303 15 C 4.147104 4.369364 4.118015 4.400324 4.334462 16 H 5.044334 5.371486 4.822466 4.920329 4.964719 17 H 4.577966 4.544101 4.745016 5.210394 4.837839 18 H 3.711258 4.064007 3.878263 4.067051 4.462853 19 C 3.674679 3.846863 4.843346 5.103707 6.130385 20 H 4.090055 4.176129 5.271133 5.569809 6.495748 21 H 4.301002 4.294204 5.519436 5.860114 6.732120 22 H 3.987056 4.420570 4.960340 4.982724 6.361808 6 7 8 9 10 6 H 0.000000 7 C 2.132002 0.000000 8 H 2.528497 1.091503 0.000000 9 C 4.555470 4.462032 5.536636 0.000000 10 C 3.477396 1.487174 2.180479 4.165973 0.000000 11 O 5.123133 5.097753 6.187429 1.210363 4.763536 12 O 5.467374 5.289818 6.307840 1.377628 4.889142 13 O 4.368448 2.432387 2.932775 4.401167 1.207196 14 O 4.004260 2.325132 3.020345 4.247615 1.376032 15 C 5.377518 3.689608 4.361799 4.508917 2.418670 16 H 5.931957 4.311430 4.859231 5.361328 3.213496 17 H 5.898470 3.999955 4.547500 4.988796 2.553114 18 H 5.518006 4.109536 4.958650 3.742325 2.921293 19 C 6.839556 6.642271 7.679987 2.414501 6.106149 20 H 7.322084 6.812183 7.835075 2.898765 6.047662 21 H 7.359151 7.276177 8.271274 3.219821 6.822033 22 H 7.011904 7.003925 8.076032 2.556415 6.550780 11 12 13 14 15 11 O 0.000000 12 O 2.266535 0.000000 13 O 5.143711 4.803171 0.000000 14 O 4.494784 5.196314 2.268518 0.000000 15 C 4.600885 5.304828 2.714573 1.453618 0.000000 16 H 5.273891 6.256969 3.650830 2.012281 1.094864 17 H 5.255515 5.548789 2.363523 2.114719 1.096081 18 H 3.698342 4.530574 3.163972 2.059555 1.095029 19 C 2.697510 1.452310 5.959582 6.237264 6.080847 20 H 3.097589 2.063044 5.773039 6.103957 5.706186 21 H 3.658021 2.009415 6.584875 7.108502 7.016230 22 H 2.368117 2.112204 6.577873 6.501350 6.358995 16 17 18 19 20 16 H 0.000000 17 H 1.814466 0.000000 18 H 1.813029 1.808068 0.000000 19 C 6.960818 6.313079 5.157113 0.000000 20 H 6.570588 5.828232 4.762687 1.094298 0.000000 21 H 7.942923 7.166146 6.143655 1.094980 1.813333 22 H 7.129823 6.751146 5.366285 1.096411 1.805595 21 22 21 H 0.000000 22 H 1.814981 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4123487 0.5272390 0.4706296 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9272466441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000015 0.000019 0.000021 Rot= 1.000000 0.000029 0.000025 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) = -0.222177887043 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.40D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=4.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.14D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092561 -0.000324481 -0.000019570 2 1 0.000001679 -0.000053060 -0.000011387 3 6 -0.000171342 -0.000149802 0.000016375 4 1 -0.000026661 0.000005994 0.000007634 5 6 -0.000150106 -0.000106510 -0.000063164 6 1 -0.000021746 -0.000007332 -0.000008338 7 6 0.000009647 0.000030270 -0.000101807 8 1 -0.000001486 0.000017232 -0.000018003 9 6 -0.000259645 0.000043781 -0.000114339 10 6 0.000297787 -0.000020507 0.000068244 11 8 -0.000669386 0.000837639 -0.000221170 12 8 -0.000187326 -0.000310866 -0.000046847 13 8 0.000930991 -0.000011565 0.000246380 14 8 0.000159381 -0.000113449 0.000089597 15 6 0.000519244 -0.000213131 0.000329485 16 1 0.000040772 -0.000008426 0.000022117 17 1 0.000071494 0.000000064 0.000026208 18 1 0.000046956 -0.000047379 0.000047797 19 6 -0.000392915 0.000310319 -0.000198563 20 1 -0.000060378 0.000035251 -0.000061815 21 1 -0.000012248 0.000015951 0.000001608 22 1 -0.000032150 0.000070008 0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930991 RMS 0.000228524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.011563221 at pt 48 Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.13526 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680859 0.934825 0.111823 2 1 0 -0.659716 0.835122 1.204455 3 6 0 0.301189 1.512220 -0.589673 4 1 0 0.252066 1.636578 -1.679845 5 6 0 1.550269 1.965922 0.045131 6 1 0 1.774576 3.033147 -0.047216 7 6 0 2.367414 1.118397 0.678196 8 1 0 3.309440 1.415677 1.142713 9 6 0 -1.853536 0.325961 -0.545656 10 6 0 2.038641 -0.325287 0.816104 11 8 0 -2.006824 0.003581 -1.702179 12 8 0 -2.820806 0.107099 0.410577 13 8 0 1.672984 -0.926392 1.797086 14 8 0 2.207711 -0.931687 -0.407466 15 6 0 1.808846 -2.324522 -0.525499 16 1 0 2.506960 -2.726420 -1.267015 17 1 0 1.891027 -2.845108 0.435578 18 1 0 0.777386 -2.331711 -0.893015 19 6 0 -4.016005 -0.603894 -0.008029 20 1 0 -3.835720 -1.670799 0.155317 21 1 0 -4.788345 -0.213744 0.662984 22 1 0 -4.249366 -0.401121 -1.059963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097376 0.000000 3 C 1.337871 2.144923 0.000000 4 H 2.138429 3.129355 1.098340 0.000000 5 C 2.458768 2.739849 1.472760 2.183881 0.000000 6 H 3.233793 3.510523 2.185944 2.633234 1.094446 7 C 3.105873 3.085565 2.455987 3.209916 1.336711 8 H 4.149270 4.011864 3.472759 4.166913 2.145260 9 C 1.475860 2.178839 2.460079 2.727208 3.824185 10 C 3.078892 2.962852 2.893334 3.642873 2.466282 11 O 2.432283 3.309786 2.973312 2.787430 4.422305 12 O 2.313818 2.414657 3.566751 4.018919 4.763934 13 O 3.441630 2.982554 3.677672 4.547183 3.383768 14 O 3.478127 3.733904 3.104948 3.469795 3.005530 15 C 4.150681 4.366909 4.122831 4.409806 4.335942 16 H 5.046593 5.368480 4.826001 4.928562 4.965386 17 H 4.583373 4.543298 4.750266 5.219839 4.838861 18 H 3.715702 4.061216 3.885175 4.079508 4.466220 19 C 3.674944 3.847800 4.842975 5.102069 6.131083 20 H 4.091981 4.179394 5.272630 5.569251 6.499750 21 H 4.300514 4.294053 5.518283 5.858181 6.731323 22 H 3.986487 4.420575 4.958790 4.979896 6.360809 6 7 8 9 10 6 H 0.000000 7 C 2.131653 0.000000 8 H 2.527439 1.091588 0.000000 9 C 4.554174 4.465668 5.540252 0.000000 10 C 3.477662 1.487056 2.180036 4.174633 0.000000 11 O 5.120173 5.103230 6.192745 1.210361 4.776577 12 O 5.467072 5.292633 6.310967 1.377640 4.895470 13 O 4.369179 2.432142 2.931122 4.415107 1.207211 14 O 4.004660 2.325299 3.021089 4.253764 1.376019 15 C 5.379085 3.689794 4.361629 4.520897 2.418604 16 H 5.932698 4.311141 4.858778 5.371342 3.213121 17 H 5.899198 3.999398 4.546012 5.004024 2.552663 18 H 5.521909 4.110978 4.959677 3.755747 2.921916 19 C 6.838160 6.647197 7.685376 2.414527 6.116825 20 H 7.324176 6.821429 7.845673 2.899563 6.062603 21 H 7.356536 7.278717 8.274011 3.219502 6.829613 22 H 7.007692 7.007990 8.080104 2.556005 6.562348 11 12 13 14 15 11 O 0.000000 12 O 2.266499 0.000000 13 O 5.162431 4.815045 0.000000 14 O 4.507029 5.199447 2.268483 0.000000 15 C 4.622118 5.312503 2.714338 1.453622 0.000000 16 H 5.293063 6.263244 3.650251 2.012322 1.094866 17 H 5.279988 5.560352 2.362778 2.114756 1.096099 18 H 3.722924 4.538076 3.164438 2.059528 1.095001 19 C 2.697402 1.452323 5.977210 6.245129 6.095672 20 H 3.098176 2.063038 5.796151 6.114414 5.722935 21 H 3.657606 2.009443 6.598698 7.113796 7.027859 22 H 2.367535 2.112241 6.596429 6.511613 6.378641 16 17 18 19 20 16 H 0.000000 17 H 1.814466 0.000000 18 H 1.813035 1.808019 0.000000 19 C 6.974183 6.333471 5.171572 0.000000 20 H 6.585359 5.852621 4.776668 1.094290 0.000000 21 H 7.953610 7.182604 6.155021 1.094982 1.813348 22 H 7.148274 6.775998 5.387327 1.096421 1.805572 21 22 21 H 0.000000 22 H 1.814981 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4131262 0.5254928 0.4693046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7622916336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000009 0.000016 0.000023 Rot= 1.000000 0.000029 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) = -0.222268615957 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.83D-07 Max=4.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.50D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000094943 -0.000307728 -0.000023861 2 1 0.000000700 -0.000050006 -0.000011186 3 6 -0.000164544 -0.000149092 0.000011287 4 1 -0.000025170 0.000004652 0.000006711 5 6 -0.000146019 -0.000106696 -0.000062450 6 1 -0.000021138 -0.000007424 -0.000008186 7 6 0.000006312 0.000026901 -0.000096402 8 1 -0.000001949 0.000016571 -0.000017011 9 6 -0.000255434 0.000047530 -0.000113865 10 6 0.000287654 -0.000021727 0.000067678 11 8 -0.000653178 0.000822835 -0.000209355 12 8 -0.000183088 -0.000301823 -0.000049509 13 8 0.000900634 -0.000012224 0.000237049 14 8 0.000158662 -0.000113622 0.000090320 15 6 0.000512352 -0.000207885 0.000320419 16 1 0.000039455 -0.000007696 0.000020792 17 1 0.000071184 0.000000241 0.000024580 18 1 0.000046795 -0.000046314 0.000047774 19 6 -0.000378218 0.000296889 -0.000187840 20 1 -0.000057756 0.000035087 -0.000060580 21 1 -0.000011045 0.000013549 0.000002311 22 1 -0.000031268 0.000067984 0.000011324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900634 RMS 0.000222415 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012018363 at pt 48 Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.31245 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682305 0.930170 0.111508 2 1 0 -0.659479 0.826026 1.203629 3 6 0 0.298684 1.509899 -0.589547 4 1 0 0.247559 1.637451 -1.679328 5 6 0 1.547963 1.964286 0.044132 6 1 0 1.770673 3.031915 -0.048742 7 6 0 2.367530 1.118819 0.676714 8 1 0 3.309464 1.418850 1.139845 9 6 0 -1.857425 0.326908 -0.546891 10 6 0 2.043150 -0.325514 0.816953 11 8 0 -2.014488 0.013002 -1.705235 12 8 0 -2.822840 0.103715 0.410233 13 8 0 1.683318 -0.926683 1.800067 14 8 0 2.209634 -0.932902 -0.406469 15 6 0 1.816872 -2.327802 -0.520568 16 1 0 2.514527 -2.727937 -1.263472 17 1 0 1.904439 -2.846154 0.441260 18 1 0 0.784325 -2.340492 -0.884785 19 6 0 -4.021894 -0.599285 -0.010886 20 1 0 -3.845789 -1.668053 0.144604 21 1 0 -4.791229 -0.210578 0.664407 22 1 0 -4.256529 -0.388196 -1.060908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097314 0.000000 3 C 1.337872 2.145050 0.000000 4 H 2.138220 3.129308 1.098411 0.000000 5 C 2.459275 2.740962 1.472656 2.183617 0.000000 6 H 3.234210 3.512837 2.185351 2.631201 1.094558 7 C 3.107497 3.086446 2.456926 3.211571 1.336662 8 H 4.150964 4.013479 3.473310 4.167827 2.144988 9 C 1.475913 2.179109 2.459693 2.725967 3.824524 10 C 3.082613 2.963067 2.896575 3.648123 2.466911 11 O 2.432378 3.310370 2.972579 2.785025 4.422539 12 O 2.313905 2.414818 3.566626 4.018204 4.764418 13 O 3.448958 2.986038 3.682988 4.554380 3.385164 14 O 3.478887 3.730691 3.106852 3.475144 3.005753 15 C 4.154490 4.364836 4.127663 4.419128 4.337420 16 H 5.048965 5.365775 4.829429 4.936465 4.965987 17 H 4.589184 4.543103 4.755651 5.229232 4.839951 18 H 3.720327 4.058679 3.892110 4.091876 4.469580 19 C 3.675196 3.848687 4.842612 5.100482 6.131740 20 H 4.093835 4.182647 5.273993 5.568535 6.503579 21 H 4.300031 4.293795 5.517214 5.856423 6.730538 22 H 3.985941 4.420547 4.957308 4.977198 6.359828 6 7 8 9 10 6 H 0.000000 7 C 2.131305 0.000000 8 H 2.526380 1.091672 0.000000 9 C 4.552836 4.469292 5.543839 0.000000 10 C 3.477931 1.486939 2.179591 4.183325 0.000000 11 O 5.117153 5.108678 6.198012 1.210358 4.789619 12 O 5.466753 5.295412 6.314037 1.377653 4.901787 13 O 4.369923 2.431902 2.929466 4.429059 1.207227 14 O 4.005051 2.325462 3.021829 4.260025 1.376008 15 C 5.380643 3.689973 4.361445 4.533060 2.418537 16 H 5.933362 4.310853 4.858363 5.381406 3.212786 17 H 5.899974 3.998862 4.544488 5.019601 2.552256 18 H 5.525813 4.112377 4.960656 3.769355 2.922446 19 C 6.836731 6.652023 7.690634 2.414552 6.127399 20 H 7.326099 6.830455 7.856024 2.900280 6.077340 21 H 7.353973 7.281159 8.276612 3.219214 6.837048 22 H 7.003485 7.012031 8.084118 2.555638 6.573906 11 12 13 14 15 11 O 0.000000 12 O 2.266465 0.000000 13 O 5.181112 4.826885 0.000000 14 O 4.519374 5.202632 2.268446 0.000000 15 C 4.643503 5.320300 2.714096 1.453625 0.000000 16 H 5.312238 6.269531 3.649752 2.012352 1.094868 17 H 5.304735 5.572240 2.362122 2.114787 1.096117 18 H 3.747723 4.545641 3.164723 2.059515 1.094974 19 C 2.697293 1.452336 5.994679 6.252978 6.110542 20 H 3.098630 2.063042 5.819038 6.124726 5.739638 21 H 3.657250 2.009463 6.612283 7.119032 7.039446 22 H 2.367037 2.112272 6.614901 6.521983 6.398456 16 17 18 19 20 16 H 0.000000 17 H 1.814468 0.000000 18 H 1.813041 1.807968 0.000000 19 C 6.987483 6.354076 5.186062 0.000000 20 H 6.599973 5.877163 4.790591 1.094282 0.000000 21 H 7.964162 7.199169 6.166306 1.094984 1.813363 22 H 7.166772 6.801147 5.408575 1.096430 1.805547 21 22 21 H 0.000000 22 H 1.814983 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4139042 0.5237522 0.4679798 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5970905361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= -0.000004 0.000013 0.000026 Rot= 1.000000 0.000029 0.000023 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) = -0.222356869621 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.82D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.16D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000097121 -0.000291210 -0.000027684 2 1 -0.000000234 -0.000047014 -0.000010936 3 6 -0.000157858 -0.000148201 0.000006458 4 1 -0.000023717 0.000003364 0.000005813 5 6 -0.000141852 -0.000106739 -0.000061777 6 1 -0.000020523 -0.000007503 -0.000008047 7 6 0.000003268 0.000023636 -0.000091282 8 1 -0.000002370 0.000015914 -0.000016071 9 6 -0.000251133 0.000051134 -0.000113158 10 6 0.000277691 -0.000022861 0.000067009 11 8 -0.000636842 0.000807738 -0.000197656 12 8 -0.000178891 -0.000292789 -0.000052003 13 8 0.000870540 -0.000012728 0.000227923 14 8 0.000157811 -0.000113756 0.000090853 15 6 0.000504963 -0.000202659 0.000311461 16 1 0.000038072 -0.000007005 0.000019518 17 1 0.000070801 0.000000455 0.000022936 18 1 0.000046629 -0.000045227 0.000047745 19 6 -0.000363810 0.000283427 -0.000177685 20 1 -0.000055186 0.000034937 -0.000059378 21 1 -0.000009865 0.000011152 0.000002895 22 1 -0.000030374 0.000065935 0.000013066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870540 RMS 0.000216341 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 = 0.000000003 at pt 39 Maximum DWI gradient std dev = 0.012527715 at pt 71 Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.48963 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683821 0.925648 0.111125 2 1 0 -0.659408 0.817243 1.202735 3 6 0 0.296209 1.507525 -0.589491 4 1 0 0.243191 1.638095 -1.678895 5 6 0 1.545660 1.962603 0.043114 6 1 0 1.766779 3.030632 -0.050285 7 6 0 2.367602 1.119201 0.675269 8 1 0 3.309406 1.421989 1.137069 9 6 0 -1.861350 0.327935 -0.548147 10 6 0 2.047626 -0.325768 0.817818 11 8 0 -2.022175 0.022513 -1.708240 12 8 0 -2.824887 0.100339 0.409851 13 8 0 1.693587 -0.926987 1.803021 14 8 0 2.211602 -0.934151 -0.405438 15 6 0 1.825007 -2.331089 -0.515641 16 1 0 2.522076 -2.729369 -1.260094 17 1 0 1.918170 -2.847237 0.446866 18 1 0 0.791339 -2.349324 -0.876346 19 6 0 -4.027713 -0.594760 -0.013661 20 1 0 -3.855645 -1.665314 0.133794 21 1 0 -4.794009 -0.207740 0.666046 22 1 0 -4.263741 -0.375245 -1.061650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097251 0.000000 3 C 1.337872 2.145173 0.000000 4 H 2.138014 3.129261 1.098482 0.000000 5 C 2.459773 2.742061 1.472553 2.183357 0.000000 6 H 3.234570 3.515044 2.184759 2.629230 1.094670 7 C 3.109164 3.087424 2.457861 3.213170 1.336613 8 H 4.152682 4.015160 3.473856 4.168696 2.144714 9 C 1.475966 2.179375 2.459309 2.724739 3.824846 10 C 3.086464 2.963556 2.899818 3.653262 2.467545 11 O 2.432475 3.310967 2.971828 2.782597 4.422741 12 O 2.313987 2.414936 3.566524 4.017544 4.764893 13 O 3.456419 2.989860 3.688309 4.561473 3.386574 14 O 3.479822 3.727773 3.108760 3.480343 3.005971 15 C 4.158532 4.363155 4.132509 4.428287 4.338897 16 H 5.051452 5.363377 4.832749 4.944032 4.966522 17 H 4.595404 4.543529 4.761170 5.238570 4.841109 18 H 3.725137 4.056401 3.899068 4.104153 4.472933 19 C 3.675435 3.849526 4.842260 5.098947 6.132358 20 H 4.095616 4.185887 5.275219 5.567657 6.507234 21 H 4.299553 4.293432 5.516233 5.854848 6.729773 22 H 3.985418 4.420485 4.955896 4.974632 6.358866 6 7 8 9 10 6 H 0.000000 7 C 2.130959 0.000000 8 H 2.525320 1.091758 0.000000 9 C 4.551456 4.472905 5.547398 0.000000 10 C 3.478204 1.486822 2.179143 4.192050 0.000000 11 O 5.114075 5.114096 6.203230 1.210357 4.802660 12 O 5.466419 5.298156 6.317052 1.377666 4.908094 13 O 4.370680 2.431667 2.927807 4.443016 1.207241 14 O 4.005435 2.325622 3.022564 4.266399 1.375999 15 C 5.382193 3.690146 4.361248 4.545404 2.418467 16 H 5.933947 4.310567 4.857989 5.391512 3.212494 17 H 5.900798 3.998348 4.542929 5.035527 2.551895 18 H 5.529719 4.113731 4.961583 3.783146 2.922880 19 C 6.835271 6.656751 7.695763 2.414574 6.137870 20 H 7.327854 6.839263 7.866127 2.900913 6.091870 21 H 7.351471 7.283511 8.279083 3.218960 6.844336 22 H 6.999288 7.016050 8.088076 2.555314 6.585454 11 12 13 14 15 11 O 0.000000 12 O 2.266432 0.000000 13 O 5.199748 4.838690 0.000000 14 O 4.531817 5.205870 2.268409 0.000000 15 C 4.665034 5.328216 2.713847 1.453628 0.000000 16 H 5.331407 6.275824 3.649335 2.012372 1.094870 17 H 5.329752 5.584456 2.361557 2.114810 1.096133 18 H 3.772734 4.553267 3.164822 2.059519 1.094948 19 C 2.697185 1.452348 6.011986 6.260808 6.125451 20 H 3.098945 2.063056 5.841696 6.134888 5.756286 21 H 3.656954 2.009476 6.625627 7.124208 7.050984 22 H 2.366624 2.112297 6.633288 6.532462 6.418435 16 17 18 19 20 16 H 0.000000 17 H 1.814472 0.000000 18 H 1.813048 1.807914 0.000000 19 C 7.000706 6.374892 5.200575 0.000000 20 H 6.614412 5.901854 4.804447 1.094275 0.000000 21 H 7.974567 7.215839 6.177497 1.094987 1.813379 22 H 7.185303 6.826594 5.430024 1.096439 1.805521 21 22 21 H 0.000000 22 H 1.814986 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4146828 0.5220174 0.4666553 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.4316630593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000002 0.000010 0.000028 Rot= 1.000000 0.000029 0.000022 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) = -0.222442668685 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.80D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000099106 -0.000274980 -0.000031063 2 1 -0.000001120 -0.000044093 -0.000010646 3 6 -0.000151291 -0.000147119 0.000001897 4 1 -0.000022305 0.000002140 0.000004943 5 6 -0.000137621 -0.000106644 -0.000061136 6 1 -0.000019900 -0.000007573 -0.000007919 7 6 0.000000512 0.000020506 -0.000086445 8 1 -0.000002747 0.000015263 -0.000015183 9 6 -0.000246712 0.000054585 -0.000112217 10 6 0.000267884 -0.000023928 0.000066236 11 8 -0.000620392 0.000792348 -0.000186085 12 8 -0.000174727 -0.000283773 -0.000054324 13 8 0.000840723 -0.000013084 0.000218995 14 8 0.000156824 -0.000113839 0.000091202 15 6 0.000497095 -0.000197461 0.000302616 16 1 0.000036626 -0.000006351 0.000018296 17 1 0.000070340 0.000000705 0.000021275 18 1 0.000046461 -0.000044118 0.000047712 19 6 -0.000349701 0.000269975 -0.000168089 20 1 -0.000052668 0.000034812 -0.000058203 21 1 -0.000008707 0.000008766 0.000003355 22 1 -0.000029468 0.000063861 0.000014783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840723 RMS 0.000210305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013085449 at pt 71 Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.66682 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685407 0.921263 0.110679 2 1 0 -0.659504 0.808780 1.201779 3 6 0 0.293766 1.505099 -0.589505 4 1 0 0.238962 1.638510 -1.678548 5 6 0 1.543361 1.960873 0.042077 6 1 0 1.762894 3.029298 -0.051847 7 6 0 2.367631 1.119545 0.673859 8 1 0 3.309270 1.425093 1.134379 9 6 0 -1.865311 0.329044 -0.549421 10 6 0 2.052069 -0.326048 0.818698 11 8 0 -2.029881 0.032113 -1.711190 12 8 0 -2.826946 0.096971 0.409434 13 8 0 1.703789 -0.927301 1.805947 14 8 0 2.213614 -0.935434 -0.404373 15 6 0 1.833249 -2.334383 -0.510718 16 1 0 2.529593 -2.730720 -1.256887 17 1 0 1.932219 -2.848353 0.452393 18 1 0 0.798427 -2.358206 -0.867691 19 6 0 -4.033460 -0.590322 -0.016358 20 1 0 -3.865282 -1.662587 0.122879 21 1 0 -4.796686 -0.205246 0.667897 22 1 0 -4.271003 -0.362273 -1.062188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097189 0.000000 3 C 1.337872 2.145293 0.000000 4 H 2.137810 3.129214 1.098553 0.000000 5 C 2.460264 2.743144 1.472451 2.183100 0.000000 6 H 3.234873 3.517143 2.184169 2.627322 1.094782 7 C 3.110872 3.088498 2.458792 3.214713 1.336564 8 H 4.154425 4.016908 3.474398 4.169520 2.144439 9 C 1.476018 2.179638 2.458928 2.723526 3.825151 10 C 3.090445 2.964323 2.903061 3.658290 2.468184 11 O 2.432572 3.311576 2.971061 2.780148 4.422909 12 O 2.314066 2.415013 3.566447 4.016939 4.765361 13 O 3.464012 2.994019 3.693633 4.568458 3.387997 14 O 3.480937 3.725159 3.110674 3.485392 3.006185 15 C 4.162810 4.361872 4.137371 4.437280 4.340373 16 H 5.054052 5.361290 4.835958 4.951259 4.966992 17 H 4.602036 4.544582 4.766826 5.247854 4.842337 18 H 3.730133 4.054389 3.906047 4.116337 4.476276 19 C 3.675662 3.850315 4.841919 5.097466 6.132940 20 H 4.097321 4.189116 5.276306 5.566615 6.510715 21 H 4.299085 4.292966 5.515345 5.853459 6.729035 22 H 3.984919 4.420389 4.954556 4.972204 6.357927 6 7 8 9 10 6 H 0.000000 7 C 2.130613 0.000000 8 H 2.524259 1.091843 0.000000 9 C 4.550036 4.476506 5.550928 0.000000 10 C 3.478479 1.486707 2.178693 4.200805 0.000000 11 O 5.110937 5.119481 6.208397 1.210355 4.815696 12 O 5.466073 5.300868 6.320016 1.377680 4.914390 13 O 4.371449 2.431437 2.926146 4.456977 1.207255 14 O 4.005811 2.325779 3.023294 4.272888 1.375990 15 C 5.383733 3.690312 4.361036 4.557926 2.418395 16 H 5.934455 4.310285 4.857657 5.401653 3.212246 17 H 5.901670 3.997855 4.541334 5.051804 2.551581 18 H 5.533624 4.115037 4.962456 3.797119 2.923216 19 C 6.833786 6.661382 7.700765 2.414594 6.148238 20 H 7.329440 6.847850 7.875983 2.901459 6.106189 21 H 7.349040 7.285776 8.281433 3.218740 6.851480 22 H 6.995102 7.020050 8.091979 2.555035 6.596990 11 12 13 14 15 11 O 0.000000 12 O 2.266399 0.000000 13 O 5.218336 4.850458 0.000000 14 O 4.544356 5.209163 2.268371 0.000000 15 C 4.686706 5.336251 2.713591 1.453631 0.000000 16 H 5.350556 6.282115 3.649004 2.012380 1.094873 17 H 5.355037 5.597002 2.361087 2.114826 1.096149 18 H 3.797953 4.560951 3.164730 2.059538 1.094921 19 C 2.697075 1.452360 6.029128 6.268619 6.140392 20 H 3.099115 2.063080 5.864122 6.144894 5.772869 21 H 3.656720 2.009481 6.638727 7.129322 7.062463 22 H 2.366299 2.112316 6.651586 6.543049 6.438573 16 17 18 19 20 16 H 0.000000 17 H 1.814478 0.000000 18 H 1.813057 1.807858 0.000000 19 C 7.013835 6.395918 5.215105 0.000000 20 H 6.628657 5.926689 4.818226 1.094268 0.000000 21 H 7.984809 7.232608 6.188583 1.094989 1.813395 22 H 7.203857 6.852336 5.451669 1.096446 1.805494 21 22 21 H 0.000000 22 H 1.814992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4154619 0.5202888 0.4653314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2660324099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000007 0.000007 0.000030 Rot= 1.000000 0.000029 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) = -0.222526034334 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.10D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000100842 -0.000259029 -0.000034002 2 1 -0.000001957 -0.000041243 -0.000010318 3 6 -0.000144863 -0.000145855 -0.000002388 4 1 -0.000020937 0.000000970 0.000004106 5 6 -0.000133324 -0.000106393 -0.000060525 6 1 -0.000019273 -0.000007625 -0.000007795 7 6 -0.000001978 0.000017460 -0.000081882 8 1 -0.000003091 0.000014617 -0.000014341 9 6 -0.000242222 0.000057873 -0.000111074 10 6 0.000258254 -0.000024878 0.000065358 11 8 -0.000603838 0.000776660 -0.000174661 12 8 -0.000170580 -0.000274791 -0.000056471 13 8 0.000811195 -0.000013292 0.000210265 14 8 0.000155698 -0.000113880 0.000091360 15 6 0.000488756 -0.000192289 0.000293889 16 1 0.000035117 -0.000005734 0.000017130 17 1 0.000069806 0.000000994 0.000019595 18 1 0.000046294 -0.000042993 0.000047673 19 6 -0.000335888 0.000256554 -0.000159037 20 1 -0.000050214 0.000034711 -0.000057060 21 1 -0.000007563 0.000006397 0.000003699 22 1 -0.000028549 0.000061768 0.000016480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811195 RMS 0.000204307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.013703608 at pt 71 Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 19.84401 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687064 0.917018 0.110172 2 1 0 -0.659768 0.800644 1.200767 3 6 0 0.291354 1.502622 -0.589589 4 1 0 0.234874 1.638692 -1.678289 5 6 0 1.541068 1.959096 0.041019 6 1 0 1.759023 3.027912 -0.053431 7 6 0 2.367620 1.119849 0.672483 8 1 0 3.309059 1.428159 1.131772 9 6 0 -1.869309 0.330237 -0.550712 10 6 0 2.056478 -0.326355 0.819591 11 8 0 -2.037606 0.041802 -1.714085 12 8 0 -2.829018 0.093613 0.408980 13 8 0 1.713921 -0.927624 1.808847 14 8 0 2.215670 -0.936753 -0.403277 15 6 0 1.841592 -2.337684 -0.505797 16 1 0 2.537067 -2.731993 -1.253853 17 1 0 1.946591 -2.849501 0.457839 18 1 0 0.805585 -2.367135 -0.858811 19 6 0 -4.039136 -0.585979 -0.018981 20 1 0 -3.874697 -1.659874 0.111848 21 1 0 -4.799260 -0.203110 0.669954 22 1 0 -4.278315 -0.349280 -1.062521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097126 0.000000 3 C 1.337871 2.145409 0.000000 4 H 2.137610 3.129165 1.098624 0.000000 5 C 2.460747 2.744213 1.472351 2.182847 0.000000 6 H 3.235117 3.519131 2.183581 2.625477 1.094894 7 C 3.112623 3.089668 2.459719 3.216199 1.336514 8 H 4.156192 4.018722 3.474934 4.170298 2.144162 9 C 1.476070 2.179897 2.458549 2.722328 3.825440 10 C 3.094555 2.965369 2.906305 3.663203 2.468827 11 O 2.432670 3.312196 2.970277 2.777679 4.423043 12 O 2.314142 2.415050 3.566395 4.016391 4.765823 13 O 3.471732 2.998511 3.698957 4.575334 3.389431 14 O 3.482235 3.722854 3.112596 3.490291 3.006398 15 C 4.167325 4.360993 4.142247 4.446105 4.341847 16 H 5.056764 5.359518 4.839053 4.958137 4.967396 17 H 4.609086 4.546274 4.772619 5.257080 4.843634 18 H 3.735316 4.052647 3.913047 4.128426 4.479610 19 C 3.675877 3.851057 4.841590 5.096040 6.133488 20 H 4.098949 4.192334 5.277251 5.565402 6.514021 21 H 4.298628 4.292398 5.514555 5.852263 6.728332 22 H 3.984445 4.420258 4.953290 4.969917 6.357013 6 7 8 9 10 6 H 0.000000 7 C 2.130269 0.000000 8 H 2.523198 1.091929 0.000000 9 C 4.548574 4.480095 5.554429 0.000000 10 C 3.478758 1.486592 2.178242 4.209590 0.000000 11 O 5.107741 5.124832 6.213511 1.210354 4.828725 12 O 5.465717 5.303550 6.322929 1.377694 4.920676 13 O 4.372228 2.431211 2.924485 4.470936 1.207269 14 O 4.006181 2.325932 3.024018 4.279492 1.375984 15 C 5.385265 3.690472 4.360810 4.570624 2.418320 16 H 5.934886 4.310008 4.857370 5.411821 3.212044 17 H 5.902590 3.997384 4.539701 5.068431 2.551314 18 H 5.537528 4.116293 4.963271 3.811273 2.923448 19 C 6.832280 6.665920 7.705645 2.414610 6.158500 20 H 7.330857 6.856215 7.885591 2.901915 6.120295 21 H 7.346691 7.287962 8.283668 3.218555 6.858478 22 H 6.990933 7.024032 8.095829 2.554800 6.608515 11 12 13 14 15 11 O 0.000000 12 O 2.266367 0.000000 13 O 5.236869 4.862185 0.000000 14 O 4.556989 5.212513 2.268331 0.000000 15 C 4.708513 5.344401 2.713328 1.453634 0.000000 16 H 5.369673 6.288397 3.648760 2.012377 1.094876 17 H 5.380587 5.609879 2.360714 2.114835 1.096164 18 H 3.823377 4.568688 3.164438 2.059573 1.094896 19 C 2.696963 1.452371 6.046101 6.276410 6.155357 20 H 3.099135 2.063116 5.886310 6.154740 5.789376 21 H 3.656549 2.009478 6.651580 7.134374 7.073875 22 H 2.366063 2.112328 6.669792 6.553744 6.458866 16 17 18 19 20 16 H 0.000000 17 H 1.814486 0.000000 18 H 1.813067 1.807799 0.000000 19 C 7.026858 6.417150 5.229642 0.000000 20 H 6.642688 5.951665 4.831919 1.094261 0.000000 21 H 7.994872 7.249474 6.199549 1.094992 1.813411 22 H 7.222421 6.878375 5.473506 1.096453 1.805465 21 22 21 H 0.000000 22 H 1.814998 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4162416 0.5185668 0.4640081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1002243143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000013 0.000003 0.000032 Rot= 1.000000 0.000029 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) = -0.222606988221 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.78D-07 Max=4.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.09D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102354 -0.000243402 -0.000036528 2 1 -0.000002744 -0.000038470 -0.000009958 3 6 -0.000138574 -0.000144405 -0.000006392 4 1 -0.000019613 -0.000000138 0.000003305 5 6 -0.000128980 -0.000105993 -0.000059927 6 1 -0.000018642 -0.000007663 -0.000007679 7 6 -0.000004202 0.000014540 -0.000077589 8 1 -0.000003395 0.000013978 -0.000013548 9 6 -0.000237622 0.000060975 -0.000109721 10 6 0.000248792 -0.000025749 0.000064380 11 8 -0.000587197 0.000760683 -0.000163402 12 8 -0.000166447 -0.000265852 -0.000058444 13 8 0.000781968 -0.000013359 0.000201720 14 8 0.000154426 -0.000113861 0.000091335 15 6 0.000479963 -0.000187156 0.000285283 16 1 0.000033545 -0.000005153 0.000016024 17 1 0.000069196 0.000001321 0.000017892 18 1 0.000046134 -0.000041849 0.000047630 19 6 -0.000322382 0.000243205 -0.000150517 20 1 -0.000047820 0.000034648 -0.000055947 21 1 -0.000006430 0.000004046 0.000003920 22 1 -0.000027620 0.000059654 0.000018162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781968 RMS 0.000198349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.014391503 at pt 71 Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.02120 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688791 0.912917 0.109609 2 1 0 -0.660200 0.792841 1.199707 3 6 0 0.288975 1.500095 -0.589742 4 1 0 0.230928 1.638641 -1.678120 5 6 0 1.538782 1.957272 0.039939 6 1 0 1.755167 3.026475 -0.055038 7 6 0 2.367570 1.120112 0.671137 8 1 0 3.308777 1.431186 1.129244 9 6 0 -1.873341 0.331515 -0.552016 10 6 0 2.060854 -0.326689 0.820496 11 8 0 -2.045347 0.051578 -1.716921 12 8 0 -2.831104 0.090265 0.408489 13 8 0 1.723979 -0.927955 1.811720 14 8 0 2.217771 -0.938109 -0.402148 15 6 0 1.850033 -2.340992 -0.500878 16 1 0 2.544485 -2.733190 -1.250998 17 1 0 1.961286 -2.850678 0.463200 18 1 0 0.812809 -2.376108 -0.849697 19 6 0 -4.044738 -0.581735 -0.021534 20 1 0 -3.883883 -1.657178 0.100691 21 1 0 -4.801732 -0.201349 0.672212 22 1 0 -4.285677 -0.336268 -1.062646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097063 0.000000 3 C 1.337870 2.145523 0.000000 4 H 2.137413 3.129117 1.098695 0.000000 5 C 2.461222 2.745266 1.472252 2.182598 0.000000 6 H 3.235301 3.521010 2.182995 2.623697 1.095006 7 C 3.114417 3.090936 2.460642 3.217627 1.336465 8 H 4.157982 4.020601 3.475466 4.171030 2.143883 9 C 1.476121 2.180152 2.458172 2.721145 3.825713 10 C 3.098795 2.966695 2.909547 3.668001 2.469475 11 O 2.432768 3.312826 2.969477 2.775194 4.423145 12 O 2.314214 2.415049 3.566368 4.015899 4.766282 13 O 3.479576 3.003333 3.704278 4.582095 3.390876 14 O 3.483719 3.720866 3.114527 3.495038 3.006609 15 C 4.172080 4.360524 4.147137 4.454759 4.343321 16 H 5.059587 5.358064 4.842033 4.964663 4.967735 17 H 4.616556 4.548611 4.778550 5.266249 4.845002 18 H 3.740690 4.051179 3.920067 4.140420 4.482932 19 C 3.676080 3.851751 4.841276 5.094670 6.134007 20 H 4.100498 4.195541 5.278051 5.564015 6.517150 21 H 4.298184 4.291730 5.513868 5.851263 6.727669 22 H 3.983997 4.420091 4.952101 4.967775 6.356126 6 7 8 9 10 6 H 0.000000 7 C 2.129927 0.000000 8 H 2.522137 1.092016 0.000000 9 C 4.547073 4.483672 5.557901 0.000000 10 C 3.479039 1.486478 2.177788 4.218401 0.000000 11 O 5.104486 5.130149 6.218570 1.210353 4.841741 12 O 5.465352 5.306202 6.325796 1.377709 4.926951 13 O 4.373016 2.430991 2.922824 4.484888 1.207282 14 O 4.006547 2.326082 3.024734 4.286210 1.375979 15 C 5.386788 3.690625 4.360569 4.583495 2.418242 16 H 5.935241 4.309738 4.857131 5.422008 3.211890 17 H 5.903557 3.996934 4.538029 5.085409 2.551097 18 H 5.541429 4.117497 4.964026 3.825603 2.923574 19 C 6.830755 6.670366 7.710404 2.414623 6.168656 20 H 7.332105 6.864359 7.894953 2.902277 6.134185 21 H 7.344431 7.290072 8.285795 3.218408 6.865331 22 H 6.986782 7.027997 8.099630 2.554612 6.620028 11 12 13 14 15 11 O 0.000000 12 O 2.266336 0.000000 13 O 5.255341 4.873870 0.000000 14 O 4.569714 5.215920 2.268291 0.000000 15 C 4.730448 5.352663 2.713056 1.453636 0.000000 16 H 5.388745 6.294660 3.648609 2.012363 1.094880 17 H 5.406397 5.623090 2.360442 2.114836 1.096177 18 H 3.849000 4.576476 3.163941 2.059626 1.094870 19 C 2.696848 1.452382 6.062903 6.284178 6.170339 20 H 3.098996 2.063163 5.908258 6.164421 5.805798 21 H 3.656444 2.009468 6.664183 7.139361 7.085209 22 H 2.365920 2.112333 6.687902 6.564549 6.479308 16 17 18 19 20 16 H 0.000000 17 H 1.814497 0.000000 18 H 1.813077 1.807738 0.000000 19 C 7.039759 6.438587 5.244178 0.000000 20 H 6.656484 5.976777 4.845516 1.094254 0.000000 21 H 8.004739 7.266432 6.210383 1.094996 1.813428 22 H 7.240982 6.904709 5.495531 1.096458 1.805435 21 22 21 H 0.000000 22 H 1.815007 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170217 0.5168516 0.4626856 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9342681545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000018 0.000000 0.000033 Rot= 1.000000 0.000029 0.000020 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) = -0.222685552394 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=3.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=4.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000103615 -0.000228111 -0.000038656 2 1 -0.000003480 -0.000035776 -0.000009570 3 6 -0.000132436 -0.000142772 -0.000010105 4 1 -0.000018335 -0.000001186 0.000002544 5 6 -0.000124598 -0.000105439 -0.000059339 6 1 -0.000018008 -0.000007688 -0.000007568 7 6 -0.000006173 0.000011731 -0.000073560 8 1 -0.000003664 0.000013346 -0.000012803 9 6 -0.000232936 0.000063886 -0.000108183 10 6 0.000239500 -0.000026513 0.000063298 11 8 -0.000570479 0.000744414 -0.000152319 12 8 -0.000162315 -0.000256966 -0.000060241 13 8 0.000753056 -0.000013295 0.000193365 14 8 0.000153011 -0.000113781 0.000091130 15 6 0.000470728 -0.000182063 0.000276802 16 1 0.000031912 -0.000004607 0.000014979 17 1 0.000068511 0.000001686 0.000016165 18 1 0.000045984 -0.000040689 0.000047582 19 6 -0.000309186 0.000229955 -0.000142512 20 1 -0.000045492 0.000034630 -0.000054863 21 1 -0.000005303 0.000001717 0.000004021 22 1 -0.000026680 0.000057521 0.000019833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753056 RMS 0.000192430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 37 Maximum DWI gradient std dev = 0.015157572 at pt 71 Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.19839 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690590 0.908963 0.108993 2 1 0 -0.660801 0.785377 1.198603 3 6 0 0.286629 1.497518 -0.589964 4 1 0 0.227124 1.638356 -1.678041 5 6 0 1.536505 1.955403 0.038836 6 1 0 1.751330 3.024988 -0.056670 7 6 0 2.367485 1.120335 0.669820 8 1 0 3.308427 1.434172 1.126791 9 6 0 -1.877407 0.332879 -0.553332 10 6 0 2.065195 -0.327049 0.821414 11 8 0 -2.053102 0.061440 -1.719696 12 8 0 -2.833204 0.086928 0.407963 13 8 0 1.733961 -0.928292 1.814565 14 8 0 2.219916 -0.939503 -0.400989 15 6 0 1.858568 -2.344306 -0.495962 16 1 0 2.551831 -2.734315 -1.248325 17 1 0 1.976309 -2.851882 0.468474 18 1 0 0.820096 -2.385124 -0.840340 19 6 0 -4.050266 -0.577596 -0.024020 20 1 0 -3.892836 -1.654503 0.089397 21 1 0 -4.804102 -0.199980 0.674666 22 1 0 -4.293090 -0.323237 -1.062562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097001 0.000000 3 C 1.337870 2.145633 0.000000 4 H 2.137219 3.129068 1.098766 0.000000 5 C 2.461689 2.746302 1.472155 2.182353 0.000000 6 H 3.235426 3.522776 2.182411 2.621983 1.095118 7 C 3.116252 3.092301 2.461561 3.218997 1.336415 8 H 4.159795 4.022545 3.475993 4.171715 2.143603 9 C 1.476171 2.180404 2.457799 2.719980 3.825970 10 C 3.103163 2.968302 2.912787 3.672682 2.470126 11 O 2.432866 3.313465 2.968662 2.772693 4.423212 12 O 2.314285 2.415010 3.566367 4.015463 4.766740 13 O 3.487539 3.008480 3.709593 4.588740 3.392328 14 O 3.485392 3.719199 3.116470 3.499634 3.006821 15 C 4.177074 4.360469 4.152041 4.463241 4.344794 16 H 5.062518 5.356929 4.844893 4.970832 4.968009 17 H 4.624449 4.551602 4.784620 5.275359 4.846442 18 H 3.746254 4.049990 3.927109 4.152319 4.486242 19 C 3.676272 3.852399 4.840976 5.093358 6.134497 20 H 4.101965 4.198737 5.278701 5.562448 6.520101 21 H 4.297757 4.290965 5.513286 5.850465 6.727054 22 H 3.983574 4.419888 4.950991 4.965782 6.355270 6 7 8 9 10 6 H 0.000000 7 C 2.129586 0.000000 8 H 2.521076 1.092103 0.000000 9 C 4.545532 4.487237 5.561343 0.000000 10 C 3.479323 1.486365 2.177333 4.227238 0.000000 11 O 5.101173 5.135429 6.223574 1.210352 4.854743 12 O 5.464982 5.308828 6.328618 1.377725 4.933217 13 O 4.373813 2.430775 2.921166 4.498830 1.207294 14 O 4.006909 2.326229 3.025442 4.293044 1.375975 15 C 5.388302 3.690771 4.360312 4.596534 2.418161 16 H 5.935521 4.309477 4.856943 5.432205 3.211785 17 H 5.904573 3.996507 4.536318 5.102736 2.550931 18 H 5.545327 4.118646 4.964718 3.840110 2.923589 19 C 6.829217 6.674722 7.715047 2.414633 6.178705 20 H 7.333183 6.872280 7.904068 2.902540 6.147854 21 H 7.342272 7.292113 8.287822 3.218300 6.872039 22 H 6.982653 7.031949 8.103383 2.554471 6.631528 11 12 13 14 15 11 O 0.000000 12 O 2.266305 0.000000 13 O 5.273748 4.885509 0.000000 14 O 4.582528 5.219386 2.268250 0.000000 15 C 4.752505 5.361036 2.712777 1.453639 0.000000 16 H 5.407758 6.300897 3.648551 2.012336 1.094884 17 H 5.432466 5.636637 2.360274 2.114829 1.096190 18 H 3.874818 4.584310 3.163231 2.059696 1.094845 19 C 2.696730 1.452392 6.079529 6.291922 6.185331 20 H 3.098693 2.063222 5.929961 6.173933 5.822124 21 H 3.656407 2.009449 6.676532 7.144282 7.096455 22 H 2.365871 2.112332 6.705915 6.575463 6.499896 16 17 18 19 20 16 H 0.000000 17 H 1.814510 0.000000 18 H 1.813089 1.807674 0.000000 19 C 7.052521 6.460227 5.258704 0.000000 20 H 6.670024 6.002022 4.859007 1.094247 0.000000 21 H 8.014393 7.283479 6.221069 1.094999 1.813445 22 H 7.259528 6.931340 5.517738 1.096463 1.805404 21 22 21 H 0.000000 22 H 1.815017 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4178023 0.5151437 0.4613641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7681961477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000024 -0.000004 0.000035 Rot= 1.000000 0.000029 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) = -0.222761749284 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.76D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.49D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000104649 -0.000213201 -0.000040413 2 1 -0.000004163 -0.000033167 -0.000009163 3 6 -0.000126452 -0.000140954 -0.000013530 4 1 -0.000017105 -0.000002166 0.000001826 5 6 -0.000120191 -0.000104737 -0.000058747 6 1 -0.000017372 -0.000007701 -0.000007462 7 6 -0.000007898 0.000009068 -0.000069790 8 1 -0.000003894 0.000012723 -0.000012104 9 6 -0.000228127 0.000066597 -0.000106449 10 6 0.000230368 -0.000027203 0.000062107 11 8 -0.000553701 0.000727860 -0.000141433 12 8 -0.000158179 -0.000248142 -0.000061862 13 8 0.000724471 -0.000013103 0.000185195 14 8 0.000151448 -0.000113628 0.000090752 15 6 0.000461074 -0.000177017 0.000268449 16 1 0.000030219 -0.000004095 0.000014002 17 1 0.000067747 0.000002089 0.000014410 18 1 0.000045851 -0.000039510 0.000047530 19 6 -0.000296310 0.000216841 -0.000135008 20 1 -0.000043227 0.000034668 -0.000053804 21 1 -0.000004181 -0.000000586 0.000003996 22 1 -0.000025730 0.000055366 0.000021497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727860 RMS 0.000186554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 37 Maximum DWI gradient std dev = 0.016011274 at pt 71 Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.37558 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692460 0.905160 0.108329 2 1 0 -0.661570 0.778256 1.197463 3 6 0 0.284315 1.494894 -0.590253 4 1 0 0.223462 1.637838 -1.678053 5 6 0 1.534240 1.953487 0.037709 6 1 0 1.747514 3.023450 -0.058330 7 6 0 2.367365 1.120517 0.668529 8 1 0 3.308013 1.437116 1.124408 9 6 0 -1.881508 0.334331 -0.554656 10 6 0 2.069501 -0.327435 0.822341 11 8 0 -2.060868 0.071387 -1.722407 12 8 0 -2.835317 0.083604 0.407400 13 8 0 1.743864 -0.928633 1.817382 14 8 0 2.222107 -0.940935 -0.399800 15 6 0 1.867193 -2.347627 -0.491047 16 1 0 2.559092 -2.735371 -1.245838 17 1 0 1.991661 -2.853109 0.473657 18 1 0 0.827442 -2.394180 -0.830728 19 6 0 -4.055719 -0.573566 -0.026444 20 1 0 -3.901549 -1.651849 0.077954 21 1 0 -4.806370 -0.199018 0.677309 22 1 0 -4.300554 -0.310187 -1.062266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096938 0.000000 3 C 1.337869 2.145739 0.000000 4 H 2.137028 3.129019 1.098838 0.000000 5 C 2.462148 2.747322 1.472059 2.182112 0.000000 6 H 3.235491 3.524429 2.181829 2.620335 1.095230 7 C 3.118130 3.093762 2.462476 3.220308 1.336365 8 H 4.161632 4.024553 3.476514 4.172353 2.143321 9 C 1.476221 2.180652 2.457430 2.718832 3.826212 10 C 3.107658 2.970188 2.916023 3.677244 2.470781 11 O 2.432963 3.314113 2.967832 2.770180 4.423246 12 O 2.314354 2.414937 3.566393 4.015083 4.767197 13 O 3.495617 3.013948 3.714899 4.595265 3.393788 14 O 3.487258 3.717857 3.118425 3.504081 3.007035 15 C 4.182308 4.360832 4.156959 4.471550 4.346266 16 H 5.065553 5.356114 4.847632 4.976638 4.968220 17 H 4.632770 4.555254 4.790831 5.284409 4.847953 18 H 3.752010 4.049082 3.934172 4.164123 4.489539 19 C 3.676452 3.853001 4.840692 5.092103 6.134961 20 H 4.103349 4.201925 5.279200 5.560694 6.522873 21 H 4.297349 4.290104 5.512815 5.849871 6.726493 22 H 3.983178 4.419649 4.949964 4.963942 6.354446 6 7 8 9 10 6 H 0.000000 7 C 2.129247 0.000000 8 H 2.520017 1.092190 0.000000 9 C 4.543952 4.490790 5.564757 0.000000 10 C 3.479610 1.486253 2.176877 4.236098 0.000000 11 O 5.097803 5.140671 6.228519 1.210352 4.867725 12 O 5.464608 5.311430 6.331398 1.377741 4.939471 13 O 4.374617 2.430563 2.919511 4.512755 1.207305 14 O 4.007267 2.326374 3.026141 4.299993 1.375973 15 C 5.389808 3.690910 4.360038 4.609740 2.418077 16 H 5.935727 4.309227 4.856809 5.442400 3.211732 17 H 5.905638 3.996102 4.534566 5.120413 2.550817 18 H 5.549220 4.119737 4.965342 3.854788 2.923489 19 C 6.827668 6.678991 7.719576 2.414639 6.188646 20 H 7.334092 6.879977 7.912936 2.902701 6.161301 21 H 7.340222 7.294089 8.289756 3.218233 6.878600 22 H 6.978549 7.035888 8.107090 2.554380 6.643015 11 12 13 14 15 11 O 0.000000 12 O 2.266274 0.000000 13 O 5.292082 4.897098 0.000000 14 O 4.595428 5.222911 2.268207 0.000000 15 C 4.774677 5.369515 2.712489 1.453641 0.000000 16 H 5.426696 6.307096 3.648591 2.012297 1.094888 17 H 5.458787 5.650521 2.360213 2.114814 1.096201 18 H 3.900826 4.592186 3.162300 2.059784 1.094821 19 C 2.696607 1.452402 6.095976 6.299640 6.200326 20 H 3.098218 2.063294 5.951415 6.183269 5.838344 21 H 3.656439 2.009422 6.688622 7.149133 7.107603 22 H 2.365921 2.112323 6.723826 6.586488 6.520626 16 17 18 19 20 16 H 0.000000 17 H 1.814526 0.000000 18 H 1.813102 1.807607 0.000000 19 C 7.065129 6.482069 5.273213 0.000000 20 H 6.683287 6.027398 4.872383 1.094241 0.000000 21 H 8.023816 7.300609 6.231593 1.095003 1.813462 22 H 7.278046 6.958267 5.540124 1.096467 1.805371 21 22 21 H 0.000000 22 H 1.815029 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4185832 0.5134434 0.4600439 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6020443946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000029 -0.000008 0.000037 Rot= 1.000000 0.000029 0.000019 -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) = -0.222835601603 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=3.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.75D-07 Max=4.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000105414 -0.000198675 -0.000041809 2 1 -0.000004792 -0.000030643 -0.000008737 3 6 -0.000120634 -0.000138957 -0.000016658 4 1 -0.000015924 -0.000003085 0.000001154 5 6 -0.000115765 -0.000103878 -0.000058149 6 1 -0.000016737 -0.000007699 -0.000007358 7 6 -0.000009390 0.000006523 -0.000066268 8 1 -0.000004091 0.000012108 -0.000011451 9 6 -0.000223231 0.000069089 -0.000104551 10 6 0.000221409 -0.000027789 0.000060823 11 8 -0.000536873 0.000711023 -0.000130755 12 8 -0.000154036 -0.000239394 -0.000063308 13 8 0.000696226 -0.000012787 0.000177201 14 8 0.000149738 -0.000113402 0.000090200 15 6 0.000451011 -0.000172022 0.000260223 16 1 0.000028466 -0.000003616 0.000013096 17 1 0.000066906 0.000002531 0.000012623 18 1 0.000045739 -0.000038315 0.000047472 19 6 -0.000283751 0.000203889 -0.000127986 20 1 -0.000041032 0.000034767 -0.000052769 21 1 -0.000003055 -0.000002860 0.000003847 22 1 -0.000024768 0.000053192 0.000023159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711023 RMS 0.000180720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 39 Maximum DWI gradient std dev = 0.016965003 at pt 71 Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.55277 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694401 0.901511 0.107619 2 1 0 -0.662506 0.771483 1.196294 3 6 0 0.282034 1.492223 -0.590608 4 1 0 0.219943 1.637086 -1.678157 5 6 0 1.531987 1.951527 0.036557 6 1 0 1.743721 3.021862 -0.060019 7 6 0 2.367215 1.120658 0.667261 8 1 0 3.307540 1.440015 1.122090 9 6 0 -1.885640 0.335870 -0.555987 10 6 0 2.073772 -0.327847 0.823278 11 8 0 -2.068642 0.081417 -1.725053 12 8 0 -2.837445 0.080292 0.406802 13 8 0 1.753683 -0.928978 1.820172 14 8 0 2.224343 -0.942408 -0.398582 15 6 0 1.875903 -2.350954 -0.486132 16 1 0 2.566252 -2.736362 -1.243541 17 1 0 2.007344 -2.854356 0.478746 18 1 0 0.834843 -2.403273 -0.820852 19 6 0 -4.061095 -0.569650 -0.028809 20 1 0 -3.910019 -1.649219 0.066349 21 1 0 -4.808537 -0.198480 0.680137 22 1 0 -4.308071 -0.297119 -1.061755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096876 0.000000 3 C 1.337867 2.145843 0.000000 4 H 2.136841 3.128969 1.098909 0.000000 5 C 2.462598 2.748325 1.471964 2.181874 0.000000 6 H 3.235495 3.525969 2.181249 2.618754 1.095342 7 C 3.120050 3.095320 2.463386 3.221561 1.336314 8 H 4.163492 4.026624 3.477031 4.172945 2.143038 9 C 1.476270 2.180895 2.457064 2.717703 3.826439 10 C 3.112278 2.972354 2.919256 3.681687 2.471438 11 O 2.433060 3.314766 2.966989 2.767658 4.423247 12 O 2.314422 2.414829 3.566444 4.014758 4.767655 13 O 3.503803 3.019728 3.720191 4.601667 3.395253 14 O 3.489318 3.716847 3.120395 3.508379 3.007252 15 C 4.187783 4.361615 4.161891 4.479686 4.347738 16 H 5.068689 5.355618 4.850248 4.982078 4.968366 17 H 4.641519 4.559571 4.797183 5.293400 4.849538 18 H 3.757957 4.048457 3.941256 4.175832 4.492822 19 C 3.676623 3.853560 4.840425 5.090905 6.135403 20 H 4.104647 4.205106 5.279542 5.558749 6.525465 21 H 4.296961 4.289152 5.512458 5.849484 6.725993 22 H 3.982809 4.419371 4.949020 4.962259 6.353659 6 7 8 9 10 6 H 0.000000 7 C 2.128910 0.000000 8 H 2.518958 1.092277 0.000000 9 C 4.542334 4.494330 5.568141 0.000000 10 C 3.479899 1.486141 2.176420 4.244978 0.000000 11 O 5.094376 5.145874 6.233406 1.210352 4.880685 12 O 5.464232 5.314008 6.334139 1.377757 4.945714 13 O 4.375426 2.430357 2.917861 4.526659 1.207316 14 O 4.007625 2.326515 3.026829 4.307056 1.375972 15 C 5.391307 3.691042 4.359748 4.623106 2.417989 16 H 5.935859 4.308989 4.856732 5.452585 3.211732 17 H 5.906751 3.995721 4.532772 5.138438 2.550758 18 H 5.553109 4.120768 4.965895 3.869637 2.923269 19 C 6.826113 6.683174 7.723995 2.414640 6.198477 20 H 7.334831 6.887451 7.921560 2.902756 6.174523 21 H 7.338292 7.296006 8.291604 3.218208 6.885014 22 H 6.974475 7.039818 8.110755 2.554340 6.654489 11 12 13 14 15 11 O 0.000000 12 O 2.266244 0.000000 13 O 5.310337 4.908634 0.000000 14 O 4.608413 5.226495 2.268164 0.000000 15 C 4.796956 5.378097 2.712193 1.453643 0.000000 16 H 5.445546 6.313248 3.648731 2.012245 1.094893 17 H 5.485359 5.664743 2.360265 2.114791 1.096212 18 H 3.927020 4.600100 3.161142 2.059891 1.094797 19 C 2.696478 1.452412 6.112241 6.307330 6.215314 20 H 3.097562 2.063379 5.972618 6.192427 5.854448 21 H 3.656542 2.009386 6.700451 7.153913 7.118642 22 H 2.366072 2.112307 6.741633 6.597624 6.541492 16 17 18 19 20 16 H 0.000000 17 H 1.814544 0.000000 18 H 1.813116 1.807537 0.000000 19 C 7.077566 6.504111 5.287695 0.000000 20 H 6.696251 6.052902 4.885636 1.094234 0.000000 21 H 8.032988 7.317819 6.241940 1.095007 1.813480 22 H 7.296524 6.985491 5.562687 1.096470 1.805336 21 22 21 H 0.000000 22 H 1.815044 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4193643 0.5117513 0.4587251 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4358520349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000035 -0.000012 0.000038 Rot= 1.000000 0.000029 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) = -0.222907132330 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000105920 -0.000184559 -0.000042869 2 1 -0.000005368 -0.000028207 -0.000008299 3 6 -0.000114985 -0.000136784 -0.000019489 4 1 -0.000014792 -0.000003939 0.000000530 5 6 -0.000111333 -0.000102865 -0.000057535 6 1 -0.000016101 -0.000007683 -0.000007256 7 6 -0.000010660 0.000004108 -0.000062986 8 1 -0.000004255 0.000011502 -0.000010841 9 6 -0.000218236 0.000071356 -0.000102492 10 6 0.000212618 -0.000028279 0.000059441 11 8 -0.000520012 0.000693908 -0.000120302 12 8 -0.000149876 -0.000230729 -0.000064580 13 8 0.000668330 -0.000012357 0.000169382 14 8 0.000147881 -0.000113095 0.000089479 15 6 0.000440557 -0.000167081 0.000252128 16 1 0.000026656 -0.000003168 0.000012264 17 1 0.000065985 0.000003012 0.000010802 18 1 0.000045654 -0.000037104 0.000047409 19 6 -0.000271516 0.000191128 -0.000121428 20 1 -0.000038910 0.000034940 -0.000051755 21 1 -0.000001921 -0.000005100 0.000003571 22 1 -0.000023794 0.000050997 0.000024825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693908 RMS 0.000174931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 41 Maximum DWI gradient std dev = 0.018032747 at pt 71 Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.72995 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696411 0.898018 0.106869 2 1 0 -0.663609 0.765062 1.195100 3 6 0 0.279787 1.489508 -0.591028 4 1 0 0.216566 1.636102 -1.678352 5 6 0 1.529749 1.949524 0.035380 6 1 0 1.739954 3.020224 -0.061739 7 6 0 2.367034 1.120757 0.666013 8 1 0 3.307010 1.442868 1.119832 9 6 0 -1.889804 0.337499 -0.557321 10 6 0 2.078008 -0.328285 0.824223 11 8 0 -2.076424 0.091527 -1.727630 12 8 0 -2.839586 0.076993 0.406168 13 8 0 1.763415 -0.929324 1.822932 14 8 0 2.226624 -0.943921 -0.397336 15 6 0 1.884693 -2.354286 -0.481217 16 1 0 2.573294 -2.737292 -1.241437 17 1 0 2.023362 -2.855622 0.483735 18 1 0 0.842295 -2.412401 -0.810699 19 6 0 -4.066394 -0.565852 -0.031121 20 1 0 -3.918241 -1.646613 0.054570 21 1 0 -4.810602 -0.198384 0.683142 22 1 0 -4.315642 -0.284033 -1.061026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096814 0.000000 3 C 1.337866 2.145943 0.000000 4 H 2.136658 3.128920 1.098981 0.000000 5 C 2.463039 2.749312 1.471871 2.181641 0.000000 6 H 3.235439 3.527395 2.180671 2.617240 1.095454 7 C 3.122011 3.096974 2.464291 3.222754 1.336264 8 H 4.165374 4.028759 3.477542 4.173490 2.142754 9 C 1.476318 2.181134 2.456702 2.716592 3.826651 10 C 3.117021 2.974797 2.922483 3.686009 2.472099 11 O 2.433156 3.315426 2.966133 2.765129 4.423215 12 O 2.314489 2.414690 3.566523 4.014487 4.768117 13 O 3.512093 3.025816 3.725467 4.607944 3.396720 14 O 3.491576 3.716170 3.122382 3.512529 3.007474 15 C 4.193497 4.362821 4.166837 4.487647 4.349211 16 H 5.071921 5.355440 4.852736 4.987148 4.968450 17 H 4.650700 4.564559 4.803678 5.302331 4.851196 18 H 3.764096 4.048116 3.948362 4.187450 4.496090 19 C 3.676783 3.854075 4.840174 5.089766 6.135825 20 H 4.105858 4.208280 5.279725 5.556605 6.527875 21 H 4.296598 4.288110 5.512218 5.849308 6.725559 22 H 3.982468 4.419056 4.948163 4.960738 6.352911 6 7 8 9 10 6 H 0.000000 7 C 2.128574 0.000000 8 H 2.517902 1.092365 0.000000 9 C 4.540679 4.497857 5.571495 0.000000 10 C 3.480190 1.486031 2.175962 4.253877 0.000000 11 O 5.090894 5.151035 6.238231 1.210352 4.893619 12 O 5.463857 5.316564 6.336842 1.377773 4.951944 13 O 4.376239 2.430154 2.916218 4.540535 1.207327 14 O 4.007982 2.326655 3.027506 4.314234 1.375973 15 C 5.392798 3.691167 4.359440 4.636628 2.417897 16 H 5.935920 4.308765 4.856714 5.462747 3.211787 17 H 5.907912 3.995363 4.530936 5.156810 2.550755 18 H 5.556991 4.121737 4.966374 3.884651 2.922926 19 C 6.824556 6.687275 7.728307 2.414637 6.208198 20 H 7.335399 6.894700 7.929939 2.902700 6.187517 21 H 7.336489 7.297869 8.293373 3.218226 6.891279 22 H 6.970433 7.043740 8.114380 2.554352 6.665950 11 12 13 14 15 11 O 0.000000 12 O 2.266213 0.000000 13 O 5.328508 4.920113 0.000000 14 O 4.621478 5.230141 2.268120 0.000000 15 C 4.819335 5.386778 2.711887 1.453644 0.000000 16 H 5.464291 6.319341 3.648974 2.012180 1.094898 17 H 5.512175 5.679306 2.360433 2.114758 1.096221 18 H 3.953396 4.608047 3.159746 2.060017 1.094773 19 C 2.696344 1.452422 6.128319 6.314992 6.230289 20 H 3.096718 2.063477 5.993566 6.201400 5.870426 21 H 3.656720 2.009341 6.712012 7.158618 7.129559 22 H 2.366328 2.112283 6.759331 6.608872 6.562490 16 17 18 19 20 16 H 0.000000 17 H 1.814565 0.000000 18 H 1.813132 1.807464 0.000000 19 C 7.089814 6.526350 5.302142 0.000000 20 H 6.708893 6.078531 4.898758 1.094228 0.000000 21 H 8.041889 7.335104 6.252094 1.095012 1.813499 22 H 7.314949 7.013012 5.585422 1.096472 1.805300 21 22 21 H 0.000000 22 H 1.815060 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4201457 0.5100678 0.4574081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2696617619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000040 -0.000017 0.000039 Rot= 1.000000 0.000029 0.000017 -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) = -0.222976364641 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=3.14D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000106171 -0.000170879 -0.000043615 2 1 -0.000005889 -0.000025862 -0.000007854 3 6 -0.000109508 -0.000134438 -0.000022023 4 1 -0.000013710 -0.000004727 -0.000000044 5 6 -0.000106906 -0.000101700 -0.000056896 6 1 -0.000015468 -0.000007652 -0.000007154 7 6 -0.000011715 0.000001837 -0.000059938 8 1 -0.000004385 0.000010907 -0.000010275 9 6 -0.000213135 0.000073389 -0.000100280 10 6 0.000203992 -0.000028681 0.000057965 11 8 -0.000503131 0.000676525 -0.000110087 12 8 -0.000145695 -0.000222162 -0.000065678 13 8 0.000640797 -0.000011822 0.000161737 14 8 0.000145873 -0.000112698 0.000088597 15 6 0.000429732 -0.000162205 0.000244162 16 1 0.000024788 -0.000002750 0.000011513 17 1 0.000064982 0.000003531 0.000008942 18 1 0.000045605 -0.000035874 0.000047337 19 6 -0.000259612 0.000178591 -0.000115317 20 1 -0.000036858 0.000035197 -0.000050758 21 1 -0.000000776 -0.000007305 0.000003164 22 1 -0.000022810 0.000048777 0.000026501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676525 RMS 0.000169187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 41 Maximum DWI gradient std dev = 0.019229618 at pt 71 Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 20.90714 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698491 0.894683 0.106081 2 1 0 -0.664876 0.758996 1.193887 3 6 0 0.277573 1.486750 -0.591511 4 1 0 0.213329 1.634888 -1.678638 5 6 0 1.527526 1.947477 0.034175 6 1 0 1.736216 3.018538 -0.063492 7 6 0 2.366827 1.120814 0.664784 8 1 0 3.306429 1.445673 1.117629 9 6 0 -1.893998 0.339217 -0.558657 10 6 0 2.082208 -0.328748 0.825174 11 8 0 -2.084209 0.101717 -1.730138 12 8 0 -2.841741 0.073709 0.405499 13 8 0 1.773058 -0.929669 1.825664 14 8 0 2.228951 -0.945476 -0.396063 15 6 0 1.893558 -2.357623 -0.476301 16 1 0 2.580202 -2.738166 -1.239530 17 1 0 2.039717 -2.856901 0.488622 18 1 0 0.849795 -2.421561 -0.800259 19 6 0 -4.071613 -0.562178 -0.033383 20 1 0 -3.926210 -1.644032 0.042601 21 1 0 -4.812563 -0.198745 0.686319 22 1 0 -4.323269 -0.270926 -1.060074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096752 0.000000 3 C 1.337864 2.146039 0.000000 4 H 2.136478 3.128871 1.099052 0.000000 5 C 2.463473 2.750281 1.471780 2.181411 0.000000 6 H 3.235323 3.528707 2.180096 2.615793 1.095565 7 C 3.124014 3.098723 2.465192 3.223888 1.336213 8 H 4.167278 4.030955 3.478048 4.173988 2.142469 9 C 1.476366 2.181368 2.456345 2.715501 3.826849 10 C 3.121886 2.977517 2.925703 3.690210 2.472762 11 O 2.433250 3.316089 2.965266 2.762597 4.423150 12 O 2.314556 2.414522 3.566628 4.014269 4.768582 13 O 3.520481 3.032202 3.730723 4.614092 3.398189 14 O 3.494031 3.715831 3.124388 3.516533 3.007703 15 C 4.199451 4.364450 4.171796 4.495434 4.350684 16 H 5.075243 5.355576 4.855095 4.991844 4.968471 17 H 4.660312 4.570223 4.810317 5.311203 4.852928 18 H 3.770427 4.048060 3.955491 4.198977 4.499343 19 C 3.676934 3.854550 4.839942 5.088683 6.136228 20 H 4.106978 4.211449 5.279743 5.554256 6.530103 21 H 4.296260 4.286981 5.512099 5.849344 6.725199 22 H 3.982157 4.418702 4.947396 4.959382 6.352204 6 7 8 9 10 6 H 0.000000 7 C 2.128241 0.000000 8 H 2.516847 1.092453 0.000000 9 C 4.538987 4.501370 5.574820 0.000000 10 C 3.480483 1.485922 2.175503 4.262791 0.000000 11 O 5.087357 5.156155 6.242993 1.210353 4.906521 12 O 5.463484 5.319101 6.339511 1.377790 4.958162 13 O 4.377055 2.429957 2.914583 4.554378 1.207336 14 O 4.008341 2.326792 3.028170 4.321525 1.375975 15 C 5.394282 3.691285 4.359114 4.650302 2.417801 16 H 5.935910 4.308558 4.856760 5.472874 3.211899 17 H 5.909123 3.995029 4.529057 5.175527 2.550810 18 H 5.560867 4.122640 4.966774 3.899829 2.922455 19 C 6.822999 6.691294 7.732516 2.414629 6.217807 20 H 7.335795 6.901724 7.938074 2.902529 6.200281 21 H 7.334824 7.299682 8.295069 3.218290 6.897395 22 H 6.966427 7.047657 8.117967 2.554418 6.677398 11 12 13 14 15 11 O 0.000000 12 O 2.266183 0.000000 13 O 5.346587 4.931531 0.000000 14 O 4.634621 5.233847 2.268074 0.000000 15 C 4.841806 5.395554 2.711571 1.453646 0.000000 16 H 5.482915 6.325364 3.649323 2.012101 1.094903 17 H 5.539231 5.694209 2.360723 2.114716 1.096228 18 H 3.979947 4.616022 3.158105 2.060163 1.094750 19 C 2.696203 1.452431 6.144207 6.322623 6.245243 20 H 3.095676 2.063590 6.014256 6.210186 5.886269 21 H 3.656974 2.009287 6.723300 7.163245 7.140343 22 H 2.366694 2.112251 6.776919 6.620235 6.583618 16 17 18 19 20 16 H 0.000000 17 H 1.814588 0.000000 18 H 1.813148 1.807388 0.000000 19 C 7.101856 6.548786 5.316546 0.000000 20 H 6.721189 6.104283 4.911740 1.094223 0.000000 21 H 8.050499 7.352457 6.262039 1.095017 1.813519 22 H 7.333307 7.040832 5.608326 1.096473 1.805261 21 22 21 H 0.000000 22 H 1.815078 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4209272 0.5083933 0.4560931 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1035199359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000045 -0.000021 0.000040 Rot= 1.000000 0.000029 0.000017 -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) = -0.223043321892 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.72D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-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 -0.000106143 -0.000157634 -0.000044064 2 1 -0.000006357 -0.000023610 -0.000007404 3 6 -0.000104212 -0.000131926 -0.000024260 4 1 -0.000012681 -0.000005453 -0.000000565 5 6 -0.000102486 -0.000100381 -0.000056231 6 1 -0.000014837 -0.000007607 -0.000007052 7 6 -0.000012573 -0.000000314 -0.000057105 8 1 -0.000004487 0.000010323 -0.000009747 9 6 -0.000207951 0.000075181 -0.000097938 10 6 0.000195538 -0.000028972 0.000056396 11 8 -0.000486243 0.000658873 -0.000100124 12 8 -0.000141490 -0.000213693 -0.000066605 13 8 0.000613634 -0.000011187 0.000154262 14 8 0.000143724 -0.000112212 0.000087555 15 6 0.000418551 -0.000157389 0.000236325 16 1 0.000022865 -0.000002359 0.000010846 17 1 0.000063896 0.000004091 0.000007040 18 1 0.000045595 -0.000034632 0.000047257 19 6 -0.000248036 0.000166291 -0.000109629 20 1 -0.000034890 0.000035543 -0.000049776 21 1 0.000000391 -0.000009469 0.000002627 22 1 -0.000021810 0.000046536 0.000028191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658873 RMS 0.000163488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 44 Maximum DWI gradient std dev = 0.020581716 at pt 95 Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.08433 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700640 0.891510 0.105260 2 1 0 -0.666305 0.753287 1.192663 3 6 0 0.275392 1.483951 -0.592056 4 1 0 0.210231 1.633444 -1.679015 5 6 0 1.525321 1.945388 0.032943 6 1 0 1.732509 3.016804 -0.065278 7 6 0 2.366595 1.120830 0.663570 8 1 0 3.305800 1.448429 1.115475 9 6 0 -1.898221 0.341025 -0.559991 10 6 0 2.086372 -0.329236 0.826130 11 8 0 -2.091995 0.111983 -1.732573 12 8 0 -2.843909 0.070440 0.404796 13 8 0 1.782606 -0.930013 1.828367 14 8 0 2.231322 -0.947073 -0.394765 15 6 0 1.902493 -2.360966 -0.471383 16 1 0 2.586958 -2.738987 -1.237824 17 1 0 2.056411 -2.858192 0.493400 18 1 0 0.857339 -2.430749 -0.789519 19 6 0 -4.076753 -0.558631 -0.035600 20 1 0 -3.933921 -1.641475 0.030428 21 1 0 -4.814420 -0.199583 0.689661 22 1 0 -4.330953 -0.257798 -1.058896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096690 0.000000 3 C 1.337862 2.146132 0.000000 4 H 2.136302 3.128821 1.099124 0.000000 5 C 2.463898 2.751233 1.471690 2.181186 0.000000 6 H 3.235146 3.529905 2.179523 2.614414 1.095677 7 C 3.126056 3.100567 2.466087 3.224962 1.336162 8 H 4.169203 4.033212 3.478548 4.174440 2.142183 9 C 1.476412 2.181598 2.455993 2.714430 3.827034 10 C 3.126869 2.980510 2.928916 3.694289 2.473427 11 O 2.433343 3.316755 2.964388 2.760065 4.423053 12 O 2.314623 2.414326 3.566758 4.014102 4.769054 13 O 3.528959 3.038879 3.735955 4.620107 3.399657 14 O 3.496686 3.715831 3.126414 3.520394 3.007940 15 C 4.205641 4.366503 4.176769 4.503047 4.352159 16 H 5.078650 5.356022 4.857321 4.996162 4.968430 17 H 4.670359 4.576564 4.817100 5.320015 4.854736 18 H 3.776948 4.048287 3.962642 4.210418 4.502580 19 C 3.677076 3.854985 4.839726 5.087656 6.136615 20 H 4.108007 4.214616 5.279592 5.551692 6.532145 21 H 4.295951 4.285771 5.512102 5.849593 6.724916 22 H 3.981877 4.418309 4.946720 4.958195 6.351542 6 7 8 9 10 6 H 0.000000 7 C 2.127911 0.000000 8 H 2.515795 1.092541 0.000000 9 C 4.537260 4.504870 5.578115 0.000000 10 C 3.480778 1.485814 2.175045 4.271717 0.000000 11 O 5.083767 5.161230 6.247692 1.210354 4.919389 12 O 5.463115 5.321620 6.342147 1.377808 4.964366 13 O 4.377872 2.429763 2.912957 4.568181 1.207346 14 O 4.008703 2.326928 3.028821 4.328929 1.375979 15 C 5.395760 3.691396 4.358770 4.664122 2.417700 16 H 5.935830 4.308369 4.856872 5.482953 3.212070 17 H 5.910382 3.994720 4.527133 5.194588 2.550926 18 H 5.564736 4.123474 4.967091 3.915167 2.921849 19 C 6.821447 6.695234 7.736624 2.414616 6.227304 20 H 7.336017 6.908524 7.945967 2.902236 6.212813 21 H 7.333305 7.301449 8.296700 3.218401 6.903359 22 H 6.962461 7.051571 8.121521 2.554541 6.688833 11 12 13 14 15 11 O 0.000000 12 O 2.266152 0.000000 13 O 5.364566 4.942883 0.000000 14 O 4.647838 5.237614 2.268028 0.000000 15 C 4.864361 5.404419 2.711244 1.453647 0.000000 16 H 5.501401 6.331303 3.649780 2.012009 1.094909 17 H 5.566522 5.709454 2.361140 2.114665 1.096235 18 H 4.006670 4.624021 3.156209 2.060329 1.094727 19 C 2.696054 1.452441 6.159901 6.330221 6.260167 20 H 3.094427 2.063718 6.034686 6.218778 5.901966 21 H 3.657306 2.009223 6.734310 7.167790 7.150981 22 H 2.367174 2.112211 6.794392 6.631714 6.604872 16 17 18 19 20 16 H 0.000000 17 H 1.814615 0.000000 18 H 1.813166 1.807309 0.000000 19 C 7.113673 6.571417 5.330899 0.000000 20 H 6.733117 6.130157 4.924575 1.094217 0.000000 21 H 8.058795 7.369875 6.271757 1.095022 1.813539 22 H 7.351586 7.068953 5.631399 1.096473 1.805221 21 22 21 H 0.000000 22 H 1.815098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4217086 0.5067285 0.4547803 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9374761213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000050 -0.000025 0.000041 Rot= 1.000000 0.000029 0.000016 -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) = -0.223108027565 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.65D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000105849 -0.000144853 -0.000044239 2 1 -0.000006770 -0.000021451 -0.000006955 3 6 -0.000099095 -0.000129255 -0.000026203 4 1 -0.000011701 -0.000006115 -0.000001034 5 6 -0.000098091 -0.000098908 -0.000055531 6 1 -0.000014210 -0.000007547 -0.000006948 7 6 -0.000013239 -0.000002325 -0.000054481 8 1 -0.000004559 0.000009750 -0.000009260 9 6 -0.000202668 0.000076720 -0.000095471 10 6 0.000187249 -0.000029170 0.000054740 11 8 -0.000469365 0.000640967 -0.000090427 12 8 -0.000137254 -0.000205341 -0.000067363 13 8 0.000586854 -0.000010464 0.000146954 14 8 0.000141425 -0.000111626 0.000086369 15 6 0.000407039 -0.000152643 0.000228615 16 1 0.000020886 -0.000001995 0.000010269 17 1 0.000062725 0.000004689 0.000005090 18 1 0.000045635 -0.000033370 0.000047169 19 6 -0.000236799 0.000154265 -0.000104346 20 1 -0.000032998 0.000035998 -0.000048804 21 1 0.000001582 -0.000011593 0.000001951 22 1 -0.000020796 0.000044265 0.000029906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640967 RMS 0.000157838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 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 45 Maximum DWI gradient std dev = 0.022096621 at pt 95 Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.26152 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702856 0.888500 0.104410 2 1 0 -0.667896 0.747939 1.191431 3 6 0 0.273244 1.481113 -0.592660 4 1 0 0.207272 1.631773 -1.679480 5 6 0 1.523136 1.943258 0.031683 6 1 0 1.728835 3.015023 -0.067100 7 6 0 2.366341 1.120803 0.662368 8 1 0 3.305128 1.451134 1.113365 9 6 0 -1.902471 0.342924 -0.561320 10 6 0 2.090499 -0.329749 0.827090 11 8 0 -2.099779 0.122323 -1.734933 12 8 0 -2.846089 0.067185 0.404058 13 8 0 1.792056 -0.930352 1.831039 14 8 0 2.233739 -0.948714 -0.393442 15 6 0 1.911493 -2.364313 -0.466461 16 1 0 2.593544 -2.739761 -1.236321 17 1 0 2.073448 -2.859491 0.498065 18 1 0 0.864923 -2.439965 -0.778466 19 6 0 -4.081812 -0.555216 -0.037776 20 1 0 -3.941370 -1.638941 0.018035 21 1 0 -4.816171 -0.200913 0.693163 22 1 0 -4.338697 -0.244646 -1.057485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096629 0.000000 3 C 1.337859 2.146222 0.000000 4 H 2.136130 3.128772 1.099195 0.000000 5 C 2.464314 2.752167 1.471602 2.180963 0.000000 6 H 3.234909 3.530990 2.178953 2.613102 1.095788 7 C 3.128139 3.102504 2.466977 3.225977 1.336110 8 H 4.171149 4.035529 3.479043 4.174845 2.141896 9 C 1.476458 2.181823 2.455645 2.713380 3.827206 10 C 3.131969 2.983773 2.932120 3.698244 2.474093 11 O 2.433434 3.317423 2.963501 2.757535 4.422923 12 O 2.314691 2.414106 3.566914 4.013986 4.769532 13 O 3.537521 3.045837 3.741158 4.625988 3.401122 14 O 3.499542 3.716172 3.128464 3.524113 3.008187 15 C 4.212066 4.368978 4.181756 4.510486 4.353635 16 H 5.082134 5.356773 4.859410 5.000099 4.968327 17 H 4.680840 4.583587 4.824029 5.328768 4.856619 18 H 3.783659 4.048797 3.969818 4.221774 4.505799 19 C 3.677210 3.855383 4.839529 5.086684 6.136989 20 H 4.108941 4.217782 5.279267 5.548906 6.534001 21 H 4.295674 4.284481 5.512232 5.850056 6.724718 22 H 3.981628 4.417876 4.946140 4.957182 6.350929 6 7 8 9 10 6 H 0.000000 7 C 2.127583 0.000000 8 H 2.514747 1.092629 0.000000 9 C 4.535499 4.508356 5.581379 0.000000 10 C 3.481075 1.485707 2.174586 4.280652 0.000000 11 O 5.080124 5.166261 6.252325 1.210356 4.932217 12 O 5.462753 5.324121 6.344754 1.377825 4.970555 13 O 4.378688 2.429574 2.911342 4.581937 1.207354 14 O 4.009070 2.327062 3.029457 4.336444 1.375984 15 C 5.397232 3.691501 4.358406 4.678082 2.417595 16 H 5.935683 4.308201 4.857054 5.492970 3.212300 17 H 5.911690 3.994436 4.525164 5.213990 2.551105 18 H 5.568597 4.124236 4.967320 3.930660 2.921105 19 C 6.819903 6.699098 7.740636 2.414597 6.236685 20 H 7.336065 6.915098 7.953619 2.901818 6.225110 21 H 7.331940 7.303175 8.298273 3.218560 6.909170 22 H 6.958537 7.055486 8.125043 2.554723 6.700255 11 12 13 14 15 11 O 0.000000 12 O 2.266121 0.000000 13 O 5.382440 4.954164 0.000000 14 O 4.661126 5.241441 2.267980 0.000000 15 C 4.886991 5.413370 2.710907 1.453649 0.000000 16 H 5.519730 6.337144 3.650348 2.011903 1.094915 17 H 5.594043 5.725043 2.361689 2.114603 1.096240 18 H 4.033560 4.632038 3.154048 2.060517 1.094705 19 C 2.695896 1.452450 6.175396 6.337785 6.275054 20 H 3.092961 2.063861 6.054854 6.227174 5.917508 21 H 3.657720 2.009149 6.745036 7.172248 7.161458 22 H 2.367774 2.112161 6.811747 6.643310 6.626248 16 17 18 19 20 16 H 0.000000 17 H 1.814644 0.000000 18 H 1.813185 1.807226 0.000000 19 C 7.125245 6.594242 5.345192 0.000000 20 H 6.744651 6.156152 4.937257 1.094212 0.000000 21 H 8.066755 7.387350 6.281231 1.095027 1.813560 22 H 7.369772 7.097376 5.654638 1.096472 1.805179 21 22 21 H 0.000000 22 H 1.815120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224899 0.5050738 0.4534702 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7715842876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000055 -0.000030 0.000042 Rot= 1.000000 0.000029 0.000015 -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) = -0.223170505264 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.71D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000105282 -0.000132546 -0.000044160 2 1 -0.000007130 -0.000019388 -0.000006509 3 6 -0.000094162 -0.000126426 -0.000027856 4 1 -0.000010773 -0.000006713 -0.000001449 5 6 -0.000093723 -0.000097287 -0.000054791 6 1 -0.000013587 -0.000007473 -0.000006843 7 6 -0.000013728 -0.000004200 -0.000052055 8 1 -0.000004604 0.000009189 -0.000008808 9 6 -0.000197298 0.000077999 -0.000092897 10 6 0.000179125 -0.000029270 0.000053005 11 8 -0.000452510 0.000622813 -0.000081006 12 8 -0.000132988 -0.000197101 -0.000067953 13 8 0.000560467 -0.000009659 0.000139812 14 8 0.000138983 -0.000110936 0.000085034 15 6 0.000395210 -0.000147970 0.000221030 16 1 0.000018853 -0.000001655 0.000009789 17 1 0.000061466 0.000005328 0.000003089 18 1 0.000045732 -0.000032092 0.000047068 19 6 -0.000225901 0.000142526 -0.000099447 20 1 -0.000031191 0.000036569 -0.000047835 21 1 0.000002805 -0.000013670 0.000001135 22 1 -0.000019766 0.000041964 0.000031649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622813 RMS 0.000152237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.023805239 at pt 95 Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.43871 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705138 0.885654 0.103534 2 1 0 -0.669644 0.742951 1.190198 3 6 0 0.271129 1.478238 -0.593321 4 1 0 0.204448 1.629878 -1.680034 5 6 0 1.520971 1.941089 0.030395 6 1 0 1.725196 3.013196 -0.068959 7 6 0 2.366068 1.120734 0.661175 8 1 0 3.304418 1.453786 1.111293 9 6 0 -1.906747 0.344912 -0.562644 10 6 0 2.094588 -0.330287 0.828051 11 8 0 -2.107559 0.132735 -1.737217 12 8 0 -2.848282 0.063946 0.403287 13 8 0 1.801405 -0.930685 1.833680 14 8 0 2.236200 -0.950399 -0.392095 15 6 0 1.920551 -2.367664 -0.461536 16 1 0 2.599939 -2.740491 -1.235026 17 1 0 2.090830 -2.860794 0.502611 18 1 0 0.872543 -2.449203 -0.767086 19 6 0 -4.086788 -0.551935 -0.039915 20 1 0 -3.948553 -1.636428 0.005406 21 1 0 -4.817813 -0.202756 0.696817 22 1 0 -4.346503 -0.231468 -1.055837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096569 0.000000 3 C 1.337856 2.146309 0.000000 4 H 2.135961 3.128724 1.099266 0.000000 5 C 2.464722 2.753085 1.471515 2.180745 0.000000 6 H 3.234612 3.531962 2.178386 2.611859 1.095898 7 C 3.130261 3.104534 2.467861 3.226931 1.336059 8 H 4.173115 4.037906 3.479532 4.175203 2.141608 9 C 1.476502 2.182044 2.455303 2.712351 3.827366 10 C 3.137181 2.987302 2.935313 3.702076 2.474760 11 O 2.433523 3.318090 2.962606 2.755011 4.422762 12 O 2.314761 2.413863 3.567095 4.013917 4.770019 13 O 3.546159 3.053065 3.746329 4.631731 3.402582 14 O 3.502600 3.716856 3.130538 3.527695 3.008446 15 C 4.218724 4.371873 4.186756 4.517753 4.355114 16 H 5.085686 5.357822 4.861360 5.003652 4.968164 17 H 4.691755 4.591293 4.831104 5.337462 4.858580 18 H 3.790557 4.049586 3.977019 4.233052 4.509001 19 C 3.677335 3.855746 4.839349 5.085765 6.137350 20 H 4.109777 4.220951 5.278763 5.545889 6.535667 21 H 4.295429 4.283117 5.512488 5.850733 6.724609 22 H 3.981411 4.417403 4.945658 4.956348 6.350366 6 7 8 9 10 6 H 0.000000 7 C 2.127257 0.000000 8 H 2.513701 1.092717 0.000000 9 C 4.533705 4.511827 5.584613 0.000000 10 C 3.481373 1.485601 2.174127 4.289593 0.000000 11 O 5.076432 5.171244 6.256890 1.210358 4.945001 12 O 5.462398 5.326607 6.347333 1.377843 4.976727 13 O 4.379502 2.429389 2.909741 4.595639 1.207362 14 O 4.009442 2.327195 3.030077 4.344068 1.375991 15 C 5.398698 3.691598 4.358022 4.692175 2.417485 16 H 5.935470 4.308055 4.857310 5.502911 3.212593 17 H 5.913048 3.994179 4.523150 5.233730 2.551351 18 H 5.572450 4.124924 4.967458 3.946306 2.920216 19 C 6.818370 6.702887 7.744554 2.414571 6.245951 20 H 7.335937 6.921446 7.961030 2.901269 6.237172 21 H 7.330739 7.304864 8.299792 3.218770 6.914823 22 H 6.954660 7.059404 8.128537 2.554967 6.711665 11 12 13 14 15 11 O 0.000000 12 O 2.266089 0.000000 13 O 5.400200 4.965370 0.000000 14 O 4.674481 5.245330 2.267931 0.000000 15 C 4.909688 5.422400 2.710558 1.453650 0.000000 16 H 5.537885 6.342874 3.651029 2.011783 1.094922 17 H 5.621789 5.740974 2.362378 2.114531 1.096244 18 H 4.060612 4.640068 3.151613 2.060726 1.094683 19 C 2.695728 1.452459 6.190688 6.345312 6.289894 20 H 3.091267 2.064021 6.074757 6.235368 5.932886 21 H 3.658216 2.009065 6.755470 7.176615 7.171761 22 H 2.368499 2.112103 6.828980 6.655027 6.647744 16 17 18 19 20 16 H 0.000000 17 H 1.814676 0.000000 18 H 1.813205 1.807141 0.000000 19 C 7.136553 6.617259 5.359418 0.000000 20 H 6.755766 6.182267 4.949779 1.094207 0.000000 21 H 8.074352 7.404878 6.290444 1.095033 1.813581 22 H 7.387852 7.126104 5.678042 1.096470 1.805135 21 22 21 H 0.000000 22 H 1.815145 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232709 0.5034299 0.4521631 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6059020041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000060 -0.000035 0.000043 Rot= 1.000000 0.000028 0.000015 -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) = -0.223230778643 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.70D-07 Max=4.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000104464 -0.000120738 -0.000043858 2 1 -0.000007435 -0.000017422 -0.000006073 3 6 -0.000089406 -0.000123449 -0.000029229 4 1 -0.000009896 -0.000007244 -0.000001810 5 6 -0.000089397 -0.000095526 -0.000054002 6 1 -0.000012970 -0.000007386 -0.000006735 7 6 -0.000014048 -0.000005916 -0.000049815 8 1 -0.000004619 0.000008642 -0.000008393 9 6 -0.000191824 0.000079025 -0.000090213 10 6 0.000171161 -0.000029291 0.000051188 11 8 -0.000435693 0.000604423 -0.000071876 12 8 -0.000128686 -0.000189001 -0.000068380 13 8 0.000534483 -0.000008786 0.000132837 14 8 0.000136387 -0.000110132 0.000083567 15 6 0.000383096 -0.000143379 0.000213568 16 1 0.000016769 -0.000001337 0.000009412 17 1 0.000060114 0.000006006 0.000001031 18 1 0.000045895 -0.000030793 0.000046953 19 6 -0.000215350 0.000131110 -0.000094906 20 1 -0.000029463 0.000037271 -0.000046862 21 1 0.000004063 -0.000015700 0.000000168 22 1 -0.000018718 0.000039623 0.000033430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604423 RMS 0.000146686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 47 Maximum DWI gradient std dev = 0.025734876 at pt 95 Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.61590 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707485 0.882973 0.102637 2 1 0 -0.671547 0.738325 1.188969 3 6 0 0.269046 1.475328 -0.594037 4 1 0 0.201758 1.627763 -1.680673 5 6 0 1.518828 1.938881 0.029077 6 1 0 1.721597 3.011324 -0.070856 7 6 0 2.365777 1.120624 0.659988 8 1 0 3.303673 1.456384 1.109252 9 6 0 -1.911047 0.346989 -0.563958 10 6 0 2.098640 -0.330847 0.829013 11 8 0 -2.115333 0.143214 -1.739422 12 8 0 -2.850485 0.060723 0.402483 13 8 0 1.810647 -0.931010 1.836289 14 8 0 2.238706 -0.952128 -0.390727 15 6 0 1.929664 -2.371020 -0.456606 16 1 0 2.606124 -2.741184 -1.233941 17 1 0 2.108558 -2.862097 0.507031 18 1 0 0.880197 -2.458461 -0.755365 19 6 0 -4.091681 -0.548792 -0.042023 20 1 0 -3.955467 -1.633933 -0.007477 21 1 0 -4.819343 -0.205129 0.700617 22 1 0 -4.354373 -0.218261 -1.053943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096509 0.000000 3 C 1.337854 2.146392 0.000000 4 H 2.135797 3.128675 1.099337 0.000000 5 C 2.465122 2.753985 1.471430 2.180531 0.000000 6 H 3.234257 3.532821 2.177821 2.610683 1.096009 7 C 3.132421 3.106656 2.468739 3.227826 1.336007 8 H 4.175101 4.040339 3.480016 4.175515 2.141320 9 C 1.476546 2.182259 2.454966 2.711343 3.827513 10 C 3.142502 2.991093 2.938495 3.705784 2.475429 11 O 2.433610 3.318757 2.961705 2.752498 4.422571 12 O 2.314833 2.413601 3.567301 4.013893 4.770515 13 O 3.554867 3.060554 3.751463 4.637334 3.404034 14 O 3.505859 3.717882 3.132641 3.531141 3.008720 15 C 4.225610 4.375185 4.191769 4.524849 4.356595 16 H 5.089299 5.359161 4.863166 5.006820 4.967941 17 H 4.703104 4.599681 4.838327 5.346099 4.860619 18 H 3.797642 4.050652 3.984247 4.244255 4.512186 19 C 3.677452 3.856076 4.839186 5.084897 6.137702 20 H 4.110514 4.224123 5.278074 5.542631 6.537143 21 H 4.295221 4.281682 5.512873 5.851623 6.724594 22 H 3.981229 4.416890 4.945277 4.955696 6.349858 6 7 8 9 10 6 H 0.000000 7 C 2.126934 0.000000 8 H 2.512660 1.092805 0.000000 9 C 4.531879 4.515283 5.587816 0.000000 10 C 3.481672 1.485497 2.173669 4.298537 0.000000 11 O 5.072691 5.176180 6.261388 1.210361 4.957737 12 O 5.462053 5.329079 6.349886 1.377861 4.982880 13 O 4.380312 2.429209 2.908154 4.609281 1.207370 14 O 4.009822 2.327327 3.030680 4.351800 1.375999 15 C 5.400160 3.691688 4.357618 4.706395 2.417369 16 H 5.935193 4.307934 4.857644 5.512760 3.212949 17 H 5.914455 3.993949 4.521089 5.253806 2.551665 18 H 5.576294 4.125533 4.967499 3.962099 2.919177 19 C 6.816851 6.706603 7.748382 2.414540 6.255100 20 H 7.335631 6.927569 7.968203 2.900582 6.248996 21 H 7.329709 7.306519 8.301265 3.219033 6.920316 22 H 6.950834 7.063327 8.132006 2.555276 6.723063 11 12 13 14 15 11 O 0.000000 12 O 2.266056 0.000000 13 O 5.417839 4.976493 0.000000 14 O 4.687900 5.249278 2.267881 0.000000 15 C 4.932442 5.431504 2.710196 1.453651 0.000000 16 H 5.555846 6.348477 3.651825 2.011648 1.094929 17 H 5.649752 5.757249 2.363213 2.114448 1.096246 18 H 4.087821 4.648106 3.148891 2.060958 1.094661 19 C 2.695549 1.452467 6.205773 6.352800 6.304679 20 H 3.089333 2.064198 6.094394 6.243358 5.948090 21 H 3.658798 2.008971 6.765606 7.180884 7.181876 22 H 2.369356 2.112035 6.846088 6.666867 6.669355 16 17 18 19 20 16 H 0.000000 17 H 1.814710 0.000000 18 H 1.813227 1.807052 0.000000 19 C 7.147576 6.640467 5.373570 0.000000 20 H 6.766439 6.208502 4.962139 1.094203 0.000000 21 H 8.081563 7.422451 6.299376 1.095039 1.813604 22 H 7.405813 7.155137 5.701611 1.096467 1.805089 21 22 21 H 0.000000 22 H 1.815172 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4240515 0.5017973 0.4508593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4404909322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000065 -0.000039 0.000043 Rot= 1.000000 0.000028 0.000014 -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) = -0.223288871418 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=2.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000103369 -0.000109430 -0.000043343 2 1 -0.000007686 -0.000015554 -0.000005647 3 6 -0.000084837 -0.000120327 -0.000030323 4 1 -0.000009071 -0.000007713 -0.000002116 5 6 -0.000085114 -0.000093617 -0.000053167 6 1 -0.000012360 -0.000007285 -0.000006623 7 6 -0.000014215 -0.000007501 -0.000047746 8 1 -0.000004611 0.000008107 -0.000008009 9 6 -0.000186272 0.000079781 -0.000087448 10 6 0.000163361 -0.000029210 0.000049300 11 8 -0.000418929 0.000585809 -0.000063047 12 8 -0.000124349 -0.000181034 -0.000068646 13 8 0.000508913 -0.000007851 0.000126026 14 8 0.000133648 -0.000109215 0.000081969 15 6 0.000370711 -0.000138868 0.000206224 16 1 0.000014635 -0.000001039 0.000009144 17 1 0.000058667 0.000006723 -0.000001086 18 1 0.000046132 -0.000029476 0.000046819 19 6 -0.000205144 0.000120024 -0.000090702 20 1 -0.000027826 0.000038110 -0.000045880 21 1 0.000005367 -0.000017675 -0.000000949 22 1 -0.000017649 0.000037242 0.000035252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585809 RMS 0.000141188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.027916764 at pt 95 Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.79308 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709896 0.880460 0.101722 2 1 0 -0.673601 0.734059 1.187748 3 6 0 0.266996 1.472386 -0.594805 4 1 0 0.199199 1.625431 -1.681395 5 6 0 1.516710 1.936637 0.027730 6 1 0 1.718037 3.009409 -0.072791 7 6 0 2.365471 1.120472 0.658805 8 1 0 3.302899 1.458926 1.107237 9 6 0 -1.915369 0.349156 -0.565260 10 6 0 2.102653 -0.331431 0.829972 11 8 0 -2.123096 0.153760 -1.741546 12 8 0 -2.852698 0.057517 0.401648 13 8 0 1.819778 -0.931325 1.838867 14 8 0 2.241257 -0.953903 -0.389337 15 6 0 1.938823 -2.374379 -0.451670 16 1 0 2.612078 -2.741844 -1.233068 17 1 0 2.126636 -2.863398 0.511318 18 1 0 0.887880 -2.467736 -0.743289 19 6 0 -4.096489 -0.545790 -0.044104 20 1 0 -3.962107 -1.631451 -0.020630 21 1 0 -4.820759 -0.208050 0.704556 22 1 0 -4.362312 -0.205021 -1.051797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096450 0.000000 3 C 1.337850 2.146473 0.000000 4 H 2.135636 3.128627 1.099408 0.000000 5 C 2.465513 2.754868 1.471347 2.180319 0.000000 6 H 3.233843 3.533569 2.177260 2.609573 1.096119 7 C 3.134618 3.108868 2.469611 3.228662 1.335956 8 H 4.177105 4.042830 3.480494 4.175781 2.141032 9 C 1.476589 2.182470 2.454635 2.710356 3.827649 10 C 3.147929 2.995139 2.941663 3.709368 2.476097 11 O 2.433694 3.319420 2.960799 2.749998 4.422349 12 O 2.314907 2.413323 3.567529 4.013913 4.771020 13 O 3.563634 3.068290 3.756557 4.642793 3.405477 14 O 3.509320 3.719249 3.134773 3.534456 3.009009 15 C 4.232722 4.378909 4.196796 4.531777 4.358081 16 H 5.092962 5.360779 4.864826 5.009599 4.967659 17 H 4.714886 4.608751 4.845698 5.354679 4.862736 18 H 3.804911 4.051990 3.991504 4.255390 4.515351 19 C 3.677563 3.856375 4.839040 5.084078 6.138045 20 H 4.111149 4.227302 5.277195 5.539123 6.538426 21 H 4.295050 4.280182 5.513389 5.852725 6.724677 22 H 3.981083 4.416335 4.945000 4.955232 6.349407 6 7 8 9 10 6 H 0.000000 7 C 2.126614 0.000000 8 H 2.511623 1.092893 0.000000 9 C 4.530023 4.518722 5.590989 0.000000 10 C 3.481971 1.485394 2.173211 4.307478 0.000000 11 O 5.068903 5.181067 6.265816 1.210363 4.970419 12 O 5.461720 5.331538 6.352416 1.377879 4.989012 13 O 4.381116 2.429032 2.906584 4.622854 1.207377 14 O 4.010212 2.327458 3.031265 4.359638 1.376008 15 C 5.401618 3.691770 4.357193 4.720735 2.417247 16 H 5.934852 4.307840 4.858059 5.522502 3.213369 17 H 5.915911 3.993747 4.518982 5.274213 2.552052 18 H 5.580129 4.126061 4.967438 3.978037 2.917982 19 C 6.815349 6.710248 7.752123 2.414501 6.264129 20 H 7.335144 6.933466 7.975138 2.899752 6.260582 21 H 7.328859 7.308144 8.302697 3.219348 6.925646 22 H 6.947061 7.067259 8.135454 2.555653 6.734448 11 12 13 14 15 11 O 0.000000 12 O 2.266023 0.000000 13 O 5.435349 4.987529 0.000000 14 O 4.701378 5.253285 2.267829 0.000000 15 C 4.955245 5.440675 2.709822 1.453652 0.000000 16 H 5.573593 6.353936 3.652739 2.011498 1.094937 17 H 5.677927 5.773867 2.364202 2.114353 1.096247 18 H 4.115183 4.656147 3.145873 2.061213 1.094640 19 C 2.695359 1.452476 6.220645 6.360248 6.319402 20 H 3.087149 2.064393 6.113763 6.251139 5.963112 21 H 3.659468 2.008866 6.775435 7.185051 7.191786 22 H 2.370352 2.111956 6.863067 6.678832 6.691081 16 17 18 19 20 16 H 0.000000 17 H 1.814748 0.000000 18 H 1.813251 1.806959 0.000000 19 C 7.158293 6.663864 5.387641 0.000000 20 H 6.776643 6.234858 4.974332 1.094198 0.000000 21 H 8.088360 7.440061 6.308010 1.095046 1.813628 22 H 7.423641 7.184479 5.725344 1.096462 1.805040 21 22 21 H 0.000000 22 H 1.815202 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4248315 0.5001767 0.4495593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2754169150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000070 -0.000044 0.000043 Rot= 1.000000 0.000028 0.000013 -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) = -0.223344807320 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=4.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000102010 -0.000098637 -0.000042643 2 1 -0.000007885 -0.000013786 -0.000005236 3 6 -0.000080449 -0.000117068 -0.000031150 4 1 -0.000008296 -0.000008118 -0.000002368 5 6 -0.000080886 -0.000091568 -0.000052279 6 1 -0.000011757 -0.000007171 -0.000006507 7 6 -0.000014241 -0.000008943 -0.000045836 8 1 -0.000004579 0.000007587 -0.000007657 9 6 -0.000180637 0.000080266 -0.000084607 10 6 0.000155719 -0.000029038 0.000047347 11 8 -0.000402234 0.000566983 -0.000054530 12 8 -0.000119973 -0.000173213 -0.000068756 13 8 0.000483766 -0.000006866 0.000119377 14 8 0.000130762 -0.000108176 0.000080250 15 6 0.000358079 -0.000134446 0.000198995 16 1 0.000012453 -0.000000758 0.000008993 17 1 0.000057120 0.000007480 -0.000003267 18 1 0.000046453 -0.000028139 0.000046664 19 6 -0.000195290 0.000109289 -0.000086811 20 1 -0.000026278 0.000039104 -0.000044878 21 1 0.000006721 -0.000019594 -0.000002227 22 1 -0.000016556 0.000034812 0.000037125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566983 RMS 0.000135745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 15 Maximum DWI gradient std dev = 0.030391262 at pt 95 Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 21.97027 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712367 0.878114 0.100793 2 1 0 -0.675802 0.730154 1.186540 3 6 0 0.264977 1.469415 -0.595623 4 1 0 0.196767 1.622888 -1.682198 5 6 0 1.514616 1.934358 0.026353 6 1 0 1.714521 3.007452 -0.074766 7 6 0 2.365153 1.120278 0.657622 8 1 0 3.302100 1.461412 1.105242 9 6 0 -1.919710 0.351411 -0.566548 10 6 0 2.106626 -0.332037 0.830929 11 8 0 -2.130846 0.164366 -1.743588 12 8 0 -2.854920 0.054326 0.400780 13 8 0 1.828795 -0.931629 1.841411 14 8 0 2.243851 -0.955723 -0.387929 15 6 0 1.948023 -2.377742 -0.446727 16 1 0 2.617780 -2.742477 -1.232410 17 1 0 2.145066 -2.864692 0.515464 18 1 0 0.895591 -2.477023 -0.730844 19 6 0 -4.101211 -0.542931 -0.046161 20 1 0 -3.968470 -1.628977 -0.034072 21 1 0 -4.822055 -0.211540 0.708627 22 1 0 -4.370321 -0.191746 -1.049389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096392 0.000000 3 C 1.337847 2.146550 0.000000 4 H 2.135479 3.128579 1.099479 0.000000 5 C 2.465897 2.755734 1.471265 2.180112 0.000000 6 H 3.233371 3.534208 2.176701 2.608531 1.096229 7 C 3.136851 3.111167 2.470477 3.229438 1.335904 8 H 4.179127 4.045375 3.480965 4.176002 2.140743 9 C 1.476630 2.182675 2.454310 2.709392 3.827773 10 C 3.153456 2.999436 2.944817 3.712829 2.476765 11 O 2.433775 3.320078 2.959889 2.747514 4.422098 12 O 2.314984 2.413031 3.567780 4.013973 4.771536 13 O 3.572453 3.076261 3.761604 4.648106 3.406908 14 O 3.512981 3.720956 3.136937 3.537644 3.009316 15 C 4.240053 4.383040 4.201836 4.538538 4.359570 16 H 5.096665 5.362665 4.866335 5.011988 4.967317 17 H 4.727099 4.618501 4.853218 5.363204 4.864933 18 H 3.812361 4.053594 3.998791 4.266463 4.518498 19 C 3.677666 3.856646 4.838909 5.083306 6.138382 20 H 4.111678 4.230491 5.276120 5.535354 6.539514 21 H 4.294920 4.278621 5.514034 5.854036 6.724862 22 H 3.980973 4.415739 4.944831 4.954961 6.349017 6 7 8 9 10 6 H 0.000000 7 C 2.126297 0.000000 8 H 2.510591 1.092980 0.000000 9 C 4.528139 4.522146 5.594130 0.000000 10 C 3.482272 1.485292 2.172755 4.316414 0.000000 11 O 5.065072 5.185902 6.270173 1.210367 4.983043 12 O 5.461400 5.333984 6.354924 1.377897 4.995122 13 O 4.381912 2.428860 2.905033 4.636350 1.207383 14 O 4.010613 2.327589 3.031830 4.367579 1.376019 15 C 5.403073 3.691846 4.356746 4.735187 2.417120 16 H 5.934451 4.307775 4.858559 5.532118 3.213856 17 H 5.917416 3.993574 4.516828 5.294947 2.552515 18 H 5.583955 4.126503 4.967270 3.994115 2.916626 19 C 6.813867 6.713824 7.755781 2.414456 6.273037 20 H 7.334475 6.939137 7.981838 2.898773 6.271927 21 H 7.328195 7.309740 8.304094 3.219719 6.930808 22 H 6.943347 7.071203 8.138883 2.556100 6.745823 11 12 13 14 15 11 O 0.000000 12 O 2.265989 0.000000 13 O 5.452721 4.998470 0.000000 14 O 4.714911 5.257350 2.267775 0.000000 15 C 4.978086 5.449907 2.709434 1.453654 0.000000 16 H 5.591108 6.359234 3.653771 2.011334 1.094945 17 H 5.706306 5.790827 2.365353 2.114246 1.096246 18 H 4.142694 4.664187 3.142548 2.061492 1.094620 19 C 2.695156 1.452485 6.235301 6.367654 6.334052 20 H 3.084702 2.064606 6.132863 6.258708 5.977945 21 H 3.660228 2.008749 6.784949 7.189108 7.201474 22 H 2.371493 2.111867 6.879912 6.690924 6.712917 16 17 18 19 20 16 H 0.000000 17 H 1.814789 0.000000 18 H 1.813275 1.806863 0.000000 19 C 7.168683 6.687448 5.401623 0.000000 20 H 6.786353 6.261333 4.986358 1.094194 0.000000 21 H 8.094715 7.457700 6.316326 1.095053 1.813653 22 H 7.441323 7.214130 5.749244 1.096457 1.804989 21 22 21 H 0.000000 22 H 1.815233 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4256106 0.4985687 0.4482635 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1107502477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000074 -0.000049 0.000044 Rot= 1.000000 0.000027 0.000013 -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) = -0.223398610060 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=2.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.68D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-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 -0.000100390 -0.000088367 -0.000041776 2 1 -0.000008032 -0.000012117 -0.000004842 3 6 -0.000076242 -0.000113677 -0.000031719 4 1 -0.000007571 -0.000008461 -0.000002567 5 6 -0.000076716 -0.000089384 -0.000051336 6 1 -0.000011162 -0.000007043 -0.000006386 7 6 -0.000014137 -0.000010245 -0.000044068 8 1 -0.000004526 0.000007081 -0.000007332 9 6 -0.000174925 0.000080481 -0.000081706 10 6 0.000148236 -0.000028776 0.000045333 11 8 -0.000385621 0.000547959 -0.000046335 12 8 -0.000115559 -0.000165545 -0.000068713 13 8 0.000459050 -0.000005841 0.000112893 14 8 0.000127726 -0.000107013 0.000078417 15 6 0.000345225 -0.000130117 0.000191876 16 1 0.000010226 -0.000000491 0.000008968 17 1 0.000055469 0.000008276 -0.000005518 18 1 0.000046868 -0.000026781 0.000046482 19 6 -0.000185792 0.000098922 -0.000083209 20 1 -0.000024826 0.000040264 -0.000043849 21 1 0.000008133 -0.000021452 -0.000003673 22 1 -0.000015435 0.000032325 0.000039057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547959 RMS 0.000130358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 13 Maximum DWI gradient std dev = 0.033201027 at pt 95 Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.14746 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714898 0.875936 0.099854 2 1 0 -0.678145 0.726607 1.185349 3 6 0 0.262990 1.466417 -0.596487 4 1 0 0.194459 1.620138 -1.683079 5 6 0 1.512549 1.932045 0.024946 6 1 0 1.711051 3.005454 -0.076782 7 6 0 2.364825 1.120044 0.656436 8 1 0 3.301282 1.463839 1.103260 9 6 0 -1.924069 0.353754 -0.567819 10 6 0 2.110559 -0.332664 0.831880 11 8 0 -2.138580 0.175031 -1.745546 12 8 0 -2.857149 0.051151 0.399882 13 8 0 1.837691 -0.931918 1.843920 14 8 0 2.246489 -0.957590 -0.386502 15 6 0 1.957259 -2.381107 -0.441775 16 1 0 2.623206 -2.743089 -1.231969 17 1 0 2.163848 -2.865975 0.519461 18 1 0 0.903327 -2.486320 -0.718014 19 6 0 -4.105845 -0.540219 -0.048200 20 1 0 -3.974553 -1.626504 -0.047822 21 1 0 -4.823227 -0.215616 0.712822 22 1 0 -4.378406 -0.178429 -1.046709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096334 0.000000 3 C 1.337843 2.146624 0.000000 4 H 2.135326 3.128532 1.099549 0.000000 5 C 2.466272 2.756584 1.471186 2.179907 0.000000 6 H 3.232843 3.534738 2.176146 2.607554 1.096339 7 C 3.139118 3.113553 2.471336 3.230156 1.335852 8 H 4.181166 4.047973 3.481431 4.176177 2.140454 9 C 1.476671 2.182876 2.453990 2.708449 3.827887 10 C 3.159079 3.003976 2.947955 3.716167 2.477432 11 O 2.433853 3.320730 2.958978 2.745052 4.421819 12 O 2.315065 2.412728 3.568052 4.014070 4.772064 13 O 3.581314 3.084454 3.766601 4.653270 3.408324 14 O 3.516841 3.722999 3.139135 3.540709 3.009643 15 C 4.247600 4.387571 4.206890 4.545136 4.361064 16 H 5.100395 5.364806 4.867689 5.013987 4.966918 17 H 4.739741 4.628929 4.860887 5.371675 4.867210 18 H 3.819990 4.055459 4.006111 4.277481 4.521625 19 C 3.677763 3.856892 4.838794 5.082577 6.138713 20 H 4.112100 4.233693 5.274843 5.531313 6.540402 21 H 4.294833 4.277005 5.514810 5.855554 6.725153 22 H 3.980903 4.415100 4.944772 4.954887 6.348693 6 7 8 9 10 6 H 0.000000 7 C 2.125983 0.000000 8 H 2.509564 1.093068 0.000000 9 C 4.526227 4.525552 5.597239 0.000000 10 C 3.482572 1.485191 2.172301 4.325339 0.000000 11 O 5.061198 5.190686 6.274457 1.210370 4.995604 12 O 5.461095 5.336419 6.357412 1.377916 5.001206 13 O 4.382698 2.428691 2.903502 4.649761 1.207389 14 O 4.011027 2.327720 3.032374 4.375621 1.376031 15 C 5.404525 3.691915 4.356276 4.749743 2.416985 16 H 5.933990 4.307741 4.859148 5.541592 3.214409 17 H 5.918971 3.993432 4.514627 5.316004 2.553058 18 H 5.587771 4.126857 4.966989 4.010330 2.915101 19 C 6.812407 6.717333 7.759358 2.414402 6.281823 20 H 7.333619 6.944583 7.988303 2.897638 6.283032 21 H 7.327725 7.311311 8.305460 3.220146 6.935796 22 H 6.939694 7.075161 8.142298 2.556623 6.757185 11 12 13 14 15 11 O 0.000000 12 O 2.265954 0.000000 13 O 5.469948 5.009311 0.000000 14 O 4.728495 5.261471 2.267721 0.000000 15 C 5.000956 5.459193 2.709031 1.453655 0.000000 16 H 5.608368 6.364355 3.654924 2.011154 1.094954 17 H 5.734881 5.808127 2.366674 2.114127 1.096244 18 H 4.170349 4.672219 3.138902 2.061796 1.094600 19 C 2.694939 1.452494 6.249733 6.375014 6.348622 20 H 3.081979 2.064839 6.151693 6.266061 5.992580 21 H 3.661080 2.008622 6.794138 7.193048 7.210925 22 H 2.372789 2.111766 6.896618 6.703149 6.734863 16 17 18 19 20 16 H 0.000000 17 H 1.814833 0.000000 18 H 1.813302 1.806764 0.000000 19 C 7.178724 6.711217 5.415512 0.000000 20 H 6.795542 6.287931 4.998216 1.094191 0.000000 21 H 8.100599 7.475361 6.324304 1.095061 1.813679 22 H 7.458845 7.244093 5.773310 1.096450 1.804936 21 22 21 H 0.000000 22 H 1.815268 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4263885 0.4969741 0.4469724 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9465655068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000079 -0.000054 0.000044 Rot= 1.000000 0.000027 0.000012 -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) = -0.223450303316 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.48D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-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 -0.000098507 -0.000078628 -0.000040765 2 1 -0.000008128 -0.000010548 -0.000004466 3 6 -0.000072212 -0.000110162 -0.000032040 4 1 -0.000006896 -0.000008742 -0.000002714 5 6 -0.000072612 -0.000087065 -0.000050335 6 1 -0.000010576 -0.000006902 -0.000006261 7 6 -0.000013918 -0.000011408 -0.000042428 8 1 -0.000004454 0.000006589 -0.000007032 9 6 -0.000169146 0.000080419 -0.000078744 10 6 0.000140912 -0.000028423 0.000043262 11 8 -0.000369107 0.000528753 -0.000038479 12 8 -0.000111102 -0.000158037 -0.000068528 13 8 0.000434773 -0.000004789 0.000106577 14 8 0.000124542 -0.000105719 0.000076479 15 6 0.000332178 -0.000125880 0.000184860 16 1 0.000007957 -0.000000236 0.000009077 17 1 0.000053708 0.000009111 -0.000007839 18 1 0.000047382 -0.000025404 0.000046270 19 6 -0.000176651 0.000088938 -0.000079870 20 1 -0.000023469 0.000041605 -0.000042781 21 1 0.000009611 -0.000023244 -0.000005297 22 1 -0.000014283 0.000029773 0.000041056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528753 RMS 0.000125031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 13 Maximum DWI gradient std dev = 0.036395945 at pt 95 Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.32465 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717485 0.873925 0.098908 2 1 0 -0.680625 0.723416 1.184179 3 6 0 0.261033 1.463395 -0.597396 4 1 0 0.192272 1.617189 -1.684034 5 6 0 1.510510 1.929702 0.023509 6 1 0 1.707628 3.003418 -0.078840 7 6 0 2.364490 1.119769 0.655244 8 1 0 3.300447 1.466205 1.101286 9 6 0 -1.928444 0.356182 -0.569072 10 6 0 2.114451 -0.333312 0.832824 11 8 0 -2.146296 0.185751 -1.747417 12 8 0 -2.859383 0.047993 0.398954 13 8 0 1.846462 -0.932192 1.846395 14 8 0 2.249170 -0.959502 -0.385058 15 6 0 1.966522 -2.384475 -0.436814 16 1 0 2.628334 -2.743686 -1.231745 17 1 0 2.182986 -2.867243 0.523301 18 1 0 0.911086 -2.495622 -0.704784 19 6 0 -4.110390 -0.537654 -0.050224 20 1 0 -3.980355 -1.624025 -0.061900 21 1 0 -4.824270 -0.220299 0.717133 22 1 0 -4.386569 -0.165068 -1.043747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096277 0.000000 3 C 1.337839 2.146695 0.000000 4 H 2.135177 3.128486 1.099619 0.000000 5 C 2.466639 2.757418 1.471108 2.179706 0.000000 6 H 3.232260 3.535163 2.175594 2.606642 1.096448 7 C 3.141419 3.116022 2.472188 3.230816 1.335800 8 H 4.183221 4.050623 3.481891 4.176308 2.140165 9 C 1.476711 2.183071 2.453677 2.707529 3.827991 10 C 3.164793 3.008750 2.951075 3.719381 2.478097 11 O 2.433927 3.321375 2.958066 2.742614 4.421512 12 O 2.315150 2.412418 3.568343 4.014202 4.772604 13 O 3.590207 3.092853 3.771543 4.658284 3.409723 14 O 3.520898 3.725375 3.141371 3.543657 3.009991 15 C 4.255357 4.392493 4.211957 4.551575 4.362564 16 H 5.104140 5.367187 4.868885 5.015594 4.966462 17 H 4.752807 4.640029 4.868705 5.380093 4.869569 18 H 3.827795 4.057577 4.013467 4.288454 4.524733 19 C 3.677853 3.857116 4.838692 5.081888 6.139039 20 H 4.112412 4.236910 5.273357 5.526988 6.541090 21 H 4.294790 4.275339 5.515717 5.857275 6.725553 22 H 3.980873 4.414417 4.944829 4.955017 6.348436 6 7 8 9 10 6 H 0.000000 7 C 2.125672 0.000000 8 H 2.508544 1.093155 0.000000 9 C 4.524290 4.528939 5.600317 0.000000 10 C 3.482873 1.485092 2.171848 4.334249 0.000000 11 O 5.057285 5.195417 6.278669 1.210374 5.008097 12 O 5.460807 5.338842 6.359882 1.377934 5.007261 13 O 4.383472 2.428526 2.901994 4.663078 1.207394 14 O 4.011456 2.327852 3.032896 4.383759 1.376045 15 C 5.405975 3.691977 4.355783 4.764394 2.416844 16 H 5.933472 4.307740 4.859830 5.550905 3.215031 17 H 5.920575 3.993322 4.512379 5.337378 2.553685 18 H 5.591577 4.127119 4.966589 4.026678 2.913402 19 C 6.810973 6.720774 7.762857 2.414340 6.290484 20 H 7.332575 6.949802 7.994536 2.896340 6.293896 21 H 7.327457 7.312858 8.306799 3.220631 6.940606 22 H 6.936108 7.079137 8.145701 2.557225 6.768537 11 12 13 14 15 11 O 0.000000 12 O 2.265918 0.000000 13 O 5.487021 5.020042 0.000000 14 O 4.742125 5.265647 2.267664 0.000000 15 C 5.023844 5.468525 2.708613 1.453656 0.000000 16 H 5.625354 6.369277 3.656198 2.010959 1.094963 17 H 5.763646 5.825766 2.368175 2.113994 1.096240 18 H 4.198146 4.680241 3.134925 2.062124 1.094580 19 C 2.694707 1.452503 6.263938 6.382326 6.363102 20 H 3.078965 2.065093 6.170253 6.273197 6.007012 21 H 3.662026 2.008483 6.802992 7.196861 7.220119 22 H 2.374248 2.111654 6.913182 6.715508 6.756916 16 17 18 19 20 16 H 0.000000 17 H 1.814880 0.000000 18 H 1.813330 1.806661 0.000000 19 C 7.188392 6.735169 5.429302 0.000000 20 H 6.804186 6.314651 5.009908 1.094188 0.000000 21 H 8.105981 7.493032 6.331924 1.095069 1.813707 22 H 7.476195 7.274369 5.797546 1.096442 1.804880 21 22 21 H 0.000000 22 H 1.815305 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4271651 0.4953935 0.4456865 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7829429719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000083 -0.000059 0.000044 Rot= 1.000000 0.000027 0.000011 -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) = -0.223499910715 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.67D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-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 -0.000096380 -0.000069428 -0.000039629 2 1 -0.000008174 -0.000009080 -0.000004112 3 6 -0.000068352 -0.000106530 -0.000032129 4 1 -0.000006268 -0.000008963 -0.000002812 5 6 -0.000068582 -0.000084620 -0.000049277 6 1 -0.000009999 -0.000006749 -0.000006129 7 6 -0.000013593 -0.000012428 -0.000040904 8 1 -0.000004363 0.000006113 -0.000006756 9 6 -0.000163293 0.000080086 -0.000075756 10 6 0.000133733 -0.000027988 0.000041149 11 8 -0.000352706 0.000509384 -0.000030956 12 8 -0.000106610 -0.000150699 -0.000068197 13 8 0.000410950 -0.000003716 0.000100423 14 8 0.000121209 -0.000104296 0.000074444 15 6 0.000318954 -0.000121748 0.000177945 16 1 0.000005647 0.000000011 0.000009329 17 1 0.000051831 0.000009985 -0.000010239 18 1 0.000048016 -0.000023999 0.000046021 19 6 -0.000167875 0.000079345 -0.000076773 20 1 -0.000022213 0.000043139 -0.000041663 21 1 0.000011161 -0.000024966 -0.000007107 22 1 -0.000013094 0.000027145 0.000043129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509384 RMS 0.000119766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 15 Maximum DWI gradient std dev = 0.040038791 at pt 95 Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.50184 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720126 0.872081 0.097959 2 1 0 -0.683236 0.720577 1.183033 3 6 0 0.259107 1.460352 -0.598347 4 1 0 0.190202 1.614045 -1.685059 5 6 0 1.508500 1.927329 0.022042 6 1 0 1.704255 3.001345 -0.080939 7 6 0 2.364149 1.119454 0.654043 8 1 0 3.299602 1.468511 1.099312 9 6 0 -1.932830 0.358695 -0.570303 10 6 0 2.118301 -0.333980 0.833759 11 8 0 -2.153989 0.196521 -1.749202 12 8 0 -2.861620 0.044850 0.397998 13 8 0 1.855103 -0.932448 1.848833 14 8 0 2.251894 -0.961462 -0.383599 15 6 0 1.975807 -2.387845 -0.431842 16 1 0 2.633141 -2.744273 -1.231740 17 1 0 2.202479 -2.868494 0.526973 18 1 0 0.918867 -2.504926 -0.691138 19 6 0 -4.114845 -0.535239 -0.052238 20 1 0 -3.985871 -1.621530 -0.076326 21 1 0 -4.825178 -0.225609 0.721552 22 1 0 -4.394816 -0.151656 -1.040491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096221 0.000000 3 C 1.337835 2.146764 0.000000 4 H 2.135032 3.128440 1.099688 0.000000 5 C 2.466999 2.758235 1.471031 2.179507 0.000000 6 H 3.231624 3.535484 2.175046 2.605794 1.096556 7 C 3.143751 3.118572 2.473033 3.231419 1.335748 8 H 4.185290 4.053322 3.482345 4.176395 2.139877 9 C 1.476750 2.183262 2.453370 2.706631 3.828086 10 C 3.170591 3.013751 2.954176 3.722474 2.478761 11 O 2.433999 3.322010 2.957156 2.740205 4.421180 12 O 2.315239 2.412103 3.568653 4.014364 4.773156 13 O 3.599123 3.101442 3.776425 4.663145 3.411103 14 O 3.525149 3.728080 3.143644 3.546492 3.010364 15 C 4.263316 4.397798 4.217038 4.557857 4.364071 16 H 5.107887 5.369793 4.869918 5.016810 4.965949 17 H 4.766295 4.651795 4.876674 5.388460 4.872009 18 H 3.835772 4.059941 4.020861 4.299390 4.527822 19 C 3.677938 3.857319 4.838603 5.081236 6.139363 20 H 4.112610 4.240147 5.271655 5.522369 6.541574 21 H 4.294793 4.273630 5.516752 5.859193 6.726064 22 H 3.980886 4.413691 4.945003 4.955356 6.348251 6 7 8 9 10 6 H 0.000000 7 C 2.125364 0.000000 8 H 2.507530 1.093242 0.000000 9 C 4.522330 4.532307 5.603361 0.000000 10 C 3.483173 1.484994 2.171397 4.343139 0.000000 11 O 5.053335 5.200093 6.282806 1.210378 5.020516 12 O 5.460537 5.341254 6.362335 1.377953 5.013283 13 O 4.384233 2.428364 2.900511 4.676292 1.207399 14 O 4.011901 2.327984 3.033395 4.391991 1.376060 15 C 5.407425 3.692032 4.355267 4.779132 2.416695 16 H 5.932899 4.307774 4.860609 5.560037 3.215721 17 H 5.922228 3.993245 4.510084 5.359062 2.554401 18 H 5.595373 4.127285 4.966066 4.043156 2.911522 19 C 6.809566 6.724151 7.766281 2.414270 6.299016 20 H 7.331339 6.954796 8.000538 2.894872 6.304519 21 H 7.327395 7.314381 8.308116 3.221176 6.945230 22 H 6.932591 7.083133 8.149096 2.557911 6.779878 11 12 13 14 15 11 O 0.000000 12 O 2.265880 0.000000 13 O 5.503930 5.030656 0.000000 14 O 4.755796 5.269874 2.267606 0.000000 15 C 5.046742 5.477895 2.708179 1.453658 0.000000 16 H 5.642043 6.373982 3.657593 2.010748 1.094973 17 H 5.792590 5.843740 2.369865 2.113848 1.096234 18 H 4.226081 4.688246 3.130604 2.062479 1.094561 19 C 2.694460 1.452512 6.277908 6.389588 6.377484 20 H 3.075648 2.065368 6.188542 6.280113 6.021233 21 H 3.663068 2.008332 6.811500 7.200540 7.229037 22 H 2.375879 2.111529 6.929597 6.728004 6.779073 16 17 18 19 20 16 H 0.000000 17 H 1.814930 0.000000 18 H 1.813360 1.806553 0.000000 19 C 7.197665 6.759301 5.442988 0.000000 20 H 6.812259 6.341496 5.021439 1.094185 0.000000 21 H 8.110829 7.510703 6.339167 1.095077 1.813736 22 H 7.493359 7.304961 5.821955 1.096432 1.804821 21 22 21 H 0.000000 22 H 1.815345 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4279400 0.4938278 0.4444064 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6199671989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000087 -0.000064 0.000044 Rot= 1.000000 0.000026 0.000011 -0.000015 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) = -0.223547455782 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-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 -0.000094008 -0.000060781 -0.000038392 2 1 -0.000008173 -0.000007711 -0.000003782 3 6 -0.000064660 -0.000102784 -0.000031997 4 1 -0.000005687 -0.000009123 -0.000002862 5 6 -0.000064628 -0.000082054 -0.000048157 6 1 -0.000009432 -0.000006585 -0.000005992 7 6 -0.000013177 -0.000013308 -0.000039483 8 1 -0.000004254 0.000005653 -0.000006501 9 6 -0.000157368 0.000079488 -0.000072745 10 6 0.000126698 -0.000027472 0.000039020 11 8 -0.000336433 0.000489867 -0.000023781 12 8 -0.000102083 -0.000143538 -0.000067726 13 8 0.000387590 -0.000002630 0.000094423 14 8 0.000117727 -0.000102738 0.000072313 15 6 0.000305583 -0.000117726 0.000171123 16 1 0.000003304 0.000000254 0.000009731 17 1 0.000049832 0.000010897 -0.000012719 18 1 0.000048773 -0.000022568 0.000045728 19 6 -0.000159469 0.000070157 -0.000073890 20 1 -0.000021060 0.000044882 -0.000040481 21 1 0.000012791 -0.000026611 -0.000009116 22 1 -0.000011864 0.000024430 0.000045283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489867 RMS 0.000114567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 11 Maximum DWI gradient std dev = 0.044195812 at pt 95 Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.67903 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722817 0.870403 0.097009 2 1 0 -0.685973 0.718085 1.181915 3 6 0 0.257210 1.457293 -0.599335 4 1 0 0.188243 1.610715 -1.686152 5 6 0 1.506521 1.924929 0.020544 6 1 0 1.700936 2.999237 -0.083081 7 6 0 2.363805 1.119099 0.652830 8 1 0 3.298751 1.470753 1.097334 9 6 0 -1.937227 0.361291 -0.571510 10 6 0 2.122107 -0.334666 0.834684 11 8 0 -2.161658 0.207336 -1.750897 12 8 0 -2.863857 0.041721 0.397014 13 8 0 1.863607 -0.932684 1.851235 14 8 0 2.254658 -0.963468 -0.382126 15 6 0 1.985107 -2.391216 -0.426859 16 1 0 2.637603 -2.744857 -1.231953 17 1 0 2.222329 -2.869721 0.530466 18 1 0 0.926669 -2.514227 -0.677062 19 6 0 -4.119208 -0.532975 -0.054245 20 1 0 -3.991102 -1.619007 -0.091118 21 1 0 -4.825942 -0.231566 0.726072 22 1 0 -4.403150 -0.138190 -1.036925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096166 0.000000 3 C 1.337830 2.146829 0.000000 4 H 2.134891 3.128395 1.099757 0.000000 5 C 2.467351 2.759037 1.470957 2.179312 0.000000 6 H 3.230936 3.535704 2.174501 2.605008 1.096664 7 C 3.146113 3.121200 2.473871 3.231965 1.335696 8 H 4.187372 4.056068 3.482792 4.176439 2.139589 9 C 1.476788 2.183447 2.453069 2.705755 3.828171 10 C 3.176468 3.018967 2.957257 3.725447 2.479423 11 O 2.434066 3.322635 2.956249 2.737827 4.420822 12 O 2.315333 2.411788 3.568979 4.014553 4.773720 13 O 3.608049 3.110206 3.781242 4.667851 3.412460 14 O 3.529591 3.731106 3.145959 3.549222 3.010762 15 C 4.271470 4.403473 4.222132 4.563989 4.365584 16 H 5.111621 5.372605 4.870784 5.017636 4.965379 17 H 4.780198 4.664221 4.884792 5.396778 4.874533 18 H 3.843918 4.062542 4.028298 4.310299 4.530892 19 C 3.678018 3.857506 4.838525 5.080616 6.139684 20 H 4.112692 4.243406 5.269730 5.517442 6.541851 21 H 4.294844 4.271882 5.517914 5.861303 6.726687 22 H 3.980944 4.412920 4.945301 4.955911 6.348142 6 7 8 9 10 6 H 0.000000 7 C 2.125060 0.000000 8 H 2.506522 1.093329 0.000000 9 C 4.520348 4.535655 5.606373 0.000000 10 C 3.483473 1.484898 2.170949 4.352003 0.000000 11 O 5.049351 5.204713 6.286868 1.210382 5.032856 12 O 5.460286 5.343654 6.364772 1.377972 5.019269 13 O 4.384979 2.428206 2.899054 4.689393 1.207403 14 O 4.012364 2.328117 3.033870 4.400313 1.376077 15 C 5.408874 3.692080 4.354726 4.793947 2.416539 16 H 5.932273 4.307845 4.861488 5.568969 3.216480 17 H 5.923931 3.993204 4.507743 5.381050 2.555210 18 H 5.599159 4.127351 4.965412 4.059759 2.909455 19 C 6.808189 6.727464 7.769632 2.414191 6.307419 20 H 7.329907 6.959564 8.006310 2.893226 6.314900 21 H 7.327547 7.315882 8.309414 3.221780 6.949662 22 H 6.929150 7.087153 8.152487 2.558685 6.791207 11 12 13 14 15 11 O 0.000000 12 O 2.265840 0.000000 13 O 5.520667 5.041145 0.000000 14 O 4.769504 5.274150 2.267546 0.000000 15 C 5.069637 5.487295 2.707728 1.453659 0.000000 16 H 5.658415 6.378449 3.659110 2.010522 1.094983 17 H 5.821705 5.862047 2.371756 2.113687 1.096227 18 H 4.254150 4.696233 3.125927 2.062861 1.094543 19 C 2.694196 1.452521 6.291637 6.396796 6.391758 20 H 3.072013 2.065665 6.206561 6.286806 6.035239 21 H 3.664207 2.008168 6.819650 7.204073 7.237660 22 H 2.377694 2.111391 6.945857 6.740642 6.801334 16 17 18 19 20 16 H 0.000000 17 H 1.814983 0.000000 18 H 1.813391 1.806443 0.000000 19 C 7.206519 6.783609 5.456568 0.000000 20 H 6.819734 6.368467 5.032815 1.094183 0.000000 21 H 8.115109 7.528362 6.346011 1.095086 1.813767 22 H 7.510323 7.335867 5.846540 1.096421 1.804759 21 22 21 H 0.000000 22 H 1.815387 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4287126 0.4922778 0.4431325 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4577282472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000092 -0.000069 0.000044 Rot= 1.000000 0.000026 0.000010 -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) = -0.223592961917 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.66D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-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 -0.000091394 -0.000052674 -0.000037069 2 1 -0.000008123 -0.000006444 -0.000003475 3 6 -0.000061130 -0.000098933 -0.000031660 4 1 -0.000005153 -0.000009223 -0.000002867 5 6 -0.000060754 -0.000079370 -0.000046979 6 1 -0.000008875 -0.000006408 -0.000005849 7 6 -0.000012682 -0.000014055 -0.000038144 8 1 -0.000004132 0.000005209 -0.000006264 9 6 -0.000151401 0.000078605 -0.000069717 10 6 0.000119817 -0.000026870 0.000036830 11 8 -0.000320302 0.000470229 -0.000016959 12 8 -0.000097516 -0.000136553 -0.000067132 13 8 0.000364694 -0.000001555 0.000088607 14 8 0.000114090 -0.000101042 0.000070114 15 6 0.000292090 -0.000113808 0.000164389 16 1 0.000000929 0.000000494 0.000010296 17 1 0.000047704 0.000011845 -0.000015280 18 1 0.000049664 -0.000021111 0.000045383 19 6 -0.000151433 0.000061377 -0.000071199 20 1 -0.000020017 0.000046846 -0.000039222 21 1 0.000014510 -0.000028173 -0.000011334 22 1 -0.000010586 0.000021615 0.000047529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470229 RMS 0.000109438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 11 Maximum DWI gradient std dev = 0.048948562 at pt 95 Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.85621 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725557 0.868889 0.096062 2 1 0 -0.688827 0.715934 1.180828 3 6 0 0.255342 1.454219 -0.600359 4 1 0 0.186391 1.607208 -1.687307 5 6 0 1.504574 1.922504 0.019016 6 1 0 1.697672 2.997096 -0.085267 7 6 0 2.363461 1.118706 0.651602 8 1 0 3.297899 1.472932 1.095345 9 6 0 -1.941631 0.363968 -0.572691 10 6 0 2.125867 -0.335370 0.835596 11 8 0 -2.169300 0.218194 -1.752502 12 8 0 -2.866093 0.038607 0.396003 13 8 0 1.871970 -0.932898 1.853598 14 8 0 2.257462 -0.965520 -0.380640 15 6 0 1.994415 -2.394589 -0.421863 16 1 0 2.641694 -2.745445 -1.232382 17 1 0 2.242534 -2.870922 0.533770 18 1 0 0.934492 -2.523520 -0.662541 19 6 0 -4.123477 -0.530863 -0.056249 20 1 0 -3.996045 -1.616445 -0.106299 21 1 0 -4.826554 -0.238190 0.730682 22 1 0 -4.411576 -0.124663 -1.033036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096112 0.000000 3 C 1.337825 2.146892 0.000000 4 H 2.134753 3.128350 1.099825 0.000000 5 C 2.467696 2.759823 1.470884 2.179119 0.000000 6 H 3.230198 3.535827 2.173961 2.604284 1.096772 7 C 3.148502 3.123902 2.474701 3.232456 1.335643 8 H 4.189466 4.058858 3.483233 4.176442 2.139301 9 C 1.476825 2.183627 2.452774 2.704901 3.828248 10 C 3.182416 3.024389 2.960315 3.728300 2.480081 11 O 2.434130 3.323247 2.955347 2.735486 4.420441 12 O 2.315432 2.411475 3.569321 4.014766 4.774298 13 O 3.616976 3.119125 3.785990 4.672400 3.413794 14 O 3.534219 3.734446 3.148317 3.551851 3.011187 15 C 4.279811 4.409507 4.227240 4.569976 4.367105 16 H 5.115326 5.375602 4.871479 5.018073 4.964754 17 H 4.794511 4.677295 4.893059 5.405049 4.877139 18 H 3.852230 4.065370 4.035780 4.321194 4.533943 19 C 3.678093 3.857679 4.838457 5.080026 6.140003 20 H 4.112655 4.246690 5.267577 5.512195 6.541917 21 H 4.294944 4.270102 5.519202 5.863598 6.727426 22 H 3.981049 4.412104 4.945726 4.956687 6.348113 6 7 8 9 10 6 H 0.000000 7 C 2.124759 0.000000 8 H 2.505523 1.093415 0.000000 9 C 4.518348 4.538980 5.609351 0.000000 10 C 3.483772 1.484803 2.170503 4.360836 0.000000 11 O 5.045338 5.209276 6.290855 1.210387 5.045111 12 O 5.460057 5.346043 6.367194 1.377991 5.025213 13 O 4.385707 2.428052 2.897626 4.702371 1.207407 14 O 4.012846 2.328252 3.034318 4.408719 1.376094 15 C 5.410325 3.692121 4.354159 4.808829 2.416374 16 H 5.931595 4.307954 4.862471 5.577680 3.217308 17 H 5.925683 3.993199 4.505356 5.403333 2.556117 18 H 5.602935 4.127315 4.964623 4.076486 2.907196 19 C 6.806843 6.730713 7.772913 2.414102 6.315688 20 H 7.328275 6.964107 8.011854 2.891397 6.325040 21 H 7.327917 7.317359 8.310695 3.222446 6.953892 22 H 6.925789 7.091199 8.155876 2.559552 6.802526 11 12 13 14 15 11 O 0.000000 12 O 2.265799 0.000000 13 O 5.537222 5.051499 0.000000 14 O 4.783242 5.278471 2.267485 0.000000 15 C 5.092520 5.496716 2.707260 1.453661 0.000000 16 H 5.674447 6.382656 3.660748 2.010281 1.094994 17 H 5.850979 5.880681 2.373858 2.113510 1.096217 18 H 4.282352 4.704195 3.120881 2.063269 1.094525 19 C 2.693914 1.452530 6.305119 6.403947 6.405916 20 H 3.068043 2.065985 6.224310 6.293276 6.049025 21 H 3.665446 2.007993 6.827429 7.207450 7.245967 22 H 2.379703 2.111239 6.961957 6.753424 6.823696 16 17 18 19 20 16 H 0.000000 17 H 1.815039 0.000000 18 H 1.813425 1.806328 0.000000 19 C 7.214930 6.808090 5.470039 0.000000 20 H 6.826587 6.395566 5.044045 1.094181 0.000000 21 H 8.118786 7.545996 6.352437 1.095096 1.813799 22 H 7.527076 7.367089 5.871306 1.096409 1.804694 21 22 21 H 0.000000 22 H 1.815433 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294826 0.4907443 0.4418657 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.2963220643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000096 -0.000073 0.000044 Rot= 1.000000 0.000025 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) = -0.223636452422 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=4.38D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-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 -0.000088564 -0.000045123 -0.000035683 2 1 -0.000008030 -0.000005277 -0.000003194 3 6 -0.000057750 -0.000094988 -0.000031136 4 1 -0.000004662 -0.000009265 -0.000002830 5 6 -0.000056966 -0.000076579 -0.000045741 6 1 -0.000008330 -0.000006221 -0.000005699 7 6 -0.000012119 -0.000014654 -0.000036880 8 1 -0.000003995 0.000004781 -0.000006042 9 6 -0.000145367 0.000077467 -0.000066701 10 6 0.000113067 -0.000026207 0.000034624 11 8 -0.000304327 0.000450490 -0.000010483 12 8 -0.000092920 -0.000129767 -0.000066408 13 8 0.000342281 -0.000000487 0.000082957 14 8 0.000110304 -0.000099205 0.000067844 15 6 0.000278501 -0.000110008 0.000157734 16 1 -0.000001470 0.000000736 0.000011032 17 1 0.000045439 0.000012827 -0.000017924 18 1 0.000050699 -0.000019622 0.000044978 19 6 -0.000143780 0.000053012 -0.000068677 20 1 -0.000019083 0.000049048 -0.000037867 21 1 0.000016322 -0.000029644 -0.000013778 22 1 -0.000009252 0.000018684 0.000049873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450490 RMS 0.000104385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 22 Maximum DWI gradient std dev = 0.054389218 at pt 143 Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.03340 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728340 0.867538 0.095121 2 1 0 -0.691791 0.714117 1.179772 3 6 0 0.253502 1.451136 -0.601416 4 1 0 0.184640 1.603532 -1.688521 5 6 0 1.502661 1.920057 0.017458 6 1 0 1.694466 2.994924 -0.087496 7 6 0 2.363119 1.118274 0.650357 8 1 0 3.297049 1.475045 1.093339 9 6 0 -1.946038 0.366723 -0.573845 10 6 0 2.129581 -0.336091 0.836494 11 8 0 -2.176910 0.229090 -1.754016 12 8 0 -2.868323 0.035505 0.394967 13 8 0 1.880184 -0.933088 1.855922 14 8 0 2.260305 -0.967619 -0.379143 15 6 0 2.003724 -2.397961 -0.416854 16 1 0 2.645392 -2.746043 -1.233026 17 1 0 2.263093 -2.872093 0.536873 18 1 0 0.942338 -2.532801 -0.647559 19 6 0 -4.127650 -0.528903 -0.058254 20 1 0 -4.000701 -1.613829 -0.121887 21 1 0 -4.827006 -0.245502 0.735373 22 1 0 -4.420100 -0.111071 -1.028806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096058 0.000000 3 C 1.337820 2.146953 0.000000 4 H 2.134619 3.128306 1.099893 0.000000 5 C 2.468034 2.760595 1.470812 2.178929 0.000000 6 H 3.229413 3.535855 2.173424 2.603618 1.096879 7 C 3.150916 3.126675 2.475523 3.232892 1.335591 8 H 4.191570 4.061690 3.483668 4.176403 2.139015 9 C 1.476862 2.183802 2.452486 2.704069 3.828317 10 C 3.188428 3.030003 2.963349 3.731037 2.480736 11 O 2.434190 3.323845 2.954452 2.733185 4.420038 12 O 2.315538 2.411167 3.569675 4.014999 4.774887 13 O 3.625889 3.128181 3.790663 4.676793 3.415100 14 O 3.539029 3.738091 3.150720 3.554388 3.011642 15 C 4.288330 4.415886 4.232362 4.575822 4.368635 16 H 5.118985 5.378763 4.871999 5.018125 4.964074 17 H 4.809226 4.691008 4.901475 5.413276 4.879831 18 H 3.860705 4.068414 4.043312 4.332085 4.536976 19 C 3.678163 3.857841 4.838396 5.079459 6.140321 20 H 4.112496 4.250004 5.265187 5.506617 6.541770 21 H 4.295096 4.268298 5.520611 5.866071 6.728278 22 H 3.981203 4.411240 4.946282 4.957693 6.348168 6 7 8 9 10 6 H 0.000000 7 C 2.124461 0.000000 8 H 2.504531 1.093501 0.000000 9 C 4.516331 4.542282 5.612294 0.000000 10 C 3.484070 1.484710 2.170061 4.369631 0.000000 11 O 5.041298 5.213782 6.294765 1.210392 5.057276 12 O 5.459851 5.348420 6.369600 1.378010 5.031111 13 O 4.386416 2.427900 2.896229 4.715215 1.207410 14 O 4.013350 2.328388 3.034740 4.417205 1.376113 15 C 5.411776 3.692156 4.353567 4.823769 2.416201 16 H 5.930868 4.308104 4.863560 5.586149 3.218205 17 H 5.927483 3.993233 4.502924 5.425901 2.557128 18 H 5.606702 4.127173 4.963690 4.093334 2.904737 19 C 6.805531 6.733899 7.776126 2.414003 6.323820 20 H 7.326439 6.968425 8.017173 2.889375 6.334940 21 H 7.328511 7.318812 8.311961 3.223174 6.957912 22 H 6.922513 7.095275 8.159267 2.560519 6.813831 11 12 13 14 15 11 O 0.000000 12 O 2.265757 0.000000 13 O 5.553586 5.061707 0.000000 14 O 4.797006 5.282833 2.267421 0.000000 15 C 5.115379 5.506147 2.706774 1.453662 0.000000 16 H 5.690118 6.386581 3.662506 2.010025 1.095005 17 H 5.880402 5.899635 2.376184 2.113318 1.096205 18 H 4.310684 4.712132 3.115454 2.063705 1.094508 19 C 2.693613 1.452539 6.318347 6.411039 6.419947 20 H 3.063724 2.066330 6.241790 6.299521 6.062589 21 H 3.666784 2.007805 6.834823 7.210657 7.253935 22 H 2.381919 2.111072 6.977889 6.766354 6.846157 16 17 18 19 20 16 H 0.000000 17 H 1.815099 0.000000 18 H 1.813460 1.806209 0.000000 19 C 7.222873 6.832738 5.483399 0.000000 20 H 6.832795 6.422796 5.055143 1.094180 0.000000 21 H 8.121824 7.563589 6.358424 1.095106 1.813834 22 H 7.543604 7.398625 5.896258 1.096395 1.804627 21 22 21 H 0.000000 22 H 1.815481 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4302494 0.4892282 0.4406065 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1358505557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000100 -0.000078 0.000043 Rot= 1.000000 0.000024 0.000008 -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) = -0.223677950249 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-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 -0.000085481 -0.000038126 -0.000034244 2 1 -0.000007890 -0.000004211 -0.000002936 3 6 -0.000054528 -0.000090938 -0.000030430 4 1 -0.000004218 -0.000009249 -0.000002753 5 6 -0.000053269 -0.000073671 -0.000044448 6 1 -0.000007793 -0.000006022 -0.000005544 7 6 -0.000011505 -0.000015158 -0.000035669 8 1 -0.000003851 0.000004368 -0.000005833 9 6 -0.000139320 0.000076051 -0.000063706 10 6 0.000106472 -0.000025437 0.000032418 11 8 -0.000288521 0.000430667 -0.000004371 12 8 -0.000088293 -0.000123156 -0.000065575 13 8 0.000320349 0.000000559 0.000077472 14 8 0.000106369 -0.000097239 0.000065507 15 6 0.000264840 -0.000106320 0.000151154 16 1 -0.000003887 0.000000982 0.000011946 17 1 0.000043033 0.000013843 -0.000020651 18 1 0.000051883 -0.000018105 0.000044503 19 6 -0.000136503 0.000045056 -0.000066300 20 1 -0.000018271 0.000051494 -0.000036404 21 1 0.000018239 -0.000031014 -0.000016453 22 1 -0.000007855 0.000015628 0.000052318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430667 RMS 0.000099411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 17 Maximum DWI gradient std dev = 0.060628150 at pt 142 Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.21059 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731162 0.866347 0.094187 2 1 0 -0.694856 0.712626 1.178751 3 6 0 0.251690 1.448047 -0.602502 4 1 0 0.182986 1.599699 -1.689789 5 6 0 1.500782 1.917591 0.015869 6 1 0 1.691322 2.992724 -0.089770 7 6 0 2.362779 1.117806 0.649091 8 1 0 3.296207 1.477091 1.091310 9 6 0 -1.950445 0.369553 -0.574969 10 6 0 2.133247 -0.336827 0.837375 11 8 0 -2.184487 0.240018 -1.755437 12 8 0 -2.870544 0.032415 0.393906 13 8 0 1.888243 -0.933252 1.858206 14 8 0 2.263185 -0.969764 -0.377636 15 6 0 2.013026 -2.401333 -0.411829 16 1 0 2.648669 -2.746658 -1.233882 17 1 0 2.284005 -2.873228 0.539760 18 1 0 0.950206 -2.542065 -0.632102 19 6 0 -4.131725 -0.527095 -0.060261 20 1 0 -4.005068 -1.611142 -0.137906 21 1 0 -4.827286 -0.253524 0.740136 22 1 0 -4.428726 -0.097408 -1.024215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096006 0.000000 3 C 1.337815 2.147011 0.000000 4 H 2.134489 3.128263 1.099960 0.000000 5 C 2.468364 2.761352 1.470743 2.178741 0.000000 6 H 3.228583 3.535794 2.172892 2.603010 1.096985 7 C 3.153351 3.129512 2.476336 3.233277 1.335539 8 H 4.193682 4.064559 3.484096 4.176325 2.138729 9 C 1.476897 2.183973 2.452205 2.703259 3.828378 10 C 3.194495 3.035795 2.966357 3.733659 2.481387 11 O 2.434245 3.324428 2.953566 2.730928 4.419613 12 O 2.315649 2.410868 3.570041 4.015247 4.775489 13 O 3.634777 3.137351 3.795256 4.681027 3.416378 14 O 3.544014 3.742030 3.153171 3.556841 3.012129 15 C 4.297017 4.422591 4.237498 4.581538 4.370174 16 H 5.122581 5.382064 4.872340 5.017795 4.963340 17 H 4.824334 4.705345 4.910039 5.421462 4.882607 18 H 3.869337 4.071662 4.050900 4.342987 4.539992 19 C 3.678229 3.857996 4.838341 5.078912 6.140638 20 H 4.112211 4.253350 5.262554 5.500694 6.541406 21 H 4.295299 4.266475 5.522139 5.868714 6.729246 22 H 3.981410 4.410329 4.946976 4.958936 6.348312 6 7 8 9 10 6 H 0.000000 7 C 2.124168 0.000000 8 H 2.503547 1.093586 0.000000 9 C 4.514301 4.545560 5.615201 0.000000 10 C 3.484366 1.484619 2.169622 4.378382 0.000000 11 O 5.037234 5.218227 6.298597 1.210397 5.069344 12 O 5.459670 5.350782 6.371992 1.378029 5.036956 13 O 4.387103 2.427753 2.894866 4.727914 1.207413 14 O 4.013876 2.328526 3.035133 4.425765 1.376134 15 C 5.413231 3.692183 4.352948 4.838753 2.416019 16 H 5.930094 4.308295 4.864760 5.594354 3.219170 17 H 5.929332 3.993308 4.500449 5.448745 2.558248 18 H 5.610460 4.126920 4.962609 4.110300 2.902072 19 C 6.804254 6.737023 7.779271 2.413894 6.331811 20 H 7.324395 6.972517 8.022267 2.887153 6.344601 21 H 7.329333 7.320238 8.313212 3.223963 6.961710 22 H 6.919327 7.099383 8.162664 2.561591 6.825125 11 12 13 14 15 11 O 0.000000 12 O 2.265712 0.000000 13 O 5.569749 5.071759 0.000000 14 O 4.810790 5.287231 2.267356 0.000000 15 C 5.138204 5.515578 2.706269 1.453664 0.000000 16 H 5.705406 6.390200 3.664383 2.009754 1.095017 17 H 5.909963 5.918903 2.378746 2.113108 1.096192 18 H 4.339144 4.720039 3.109634 2.064170 1.094492 19 C 2.693292 1.452549 6.331311 6.418066 6.433844 20 H 3.059039 2.066699 6.259002 6.305540 6.075928 21 H 3.668223 2.007605 6.841816 7.213681 7.261541 22 H 2.384356 2.110889 6.993646 6.779436 6.868716 16 17 18 19 20 16 H 0.000000 17 H 1.815161 0.000000 18 H 1.813498 1.806087 0.000000 19 C 7.230325 6.857548 5.496648 0.000000 20 H 6.838332 6.450158 5.066122 1.094179 0.000000 21 H 8.124184 7.581126 6.363951 1.095117 1.813870 22 H 7.559895 7.430475 5.921403 1.096379 1.804556 21 22 21 H 0.000000 22 H 1.815532 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4310124 0.4877306 0.4393557 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9764230676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000103 -0.000083 0.000043 Rot= 1.000000 0.000024 0.000008 -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) = -0.223717478229 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.64D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-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 -0.000082223 -0.000031688 -0.000032780 2 1 -0.000007710 -0.000003244 -0.000002707 3 6 -0.000051435 -0.000086810 -0.000029575 4 1 -0.000003811 -0.000009175 -0.000002643 5 6 -0.000049660 -0.000070675 -0.000043093 6 1 -0.000007270 -0.000005814 -0.000005382 7 6 -0.000010843 -0.000015497 -0.000034506 8 1 -0.000003693 0.000003973 -0.000005636 9 6 -0.000133211 0.000074385 -0.000060709 10 6 0.000100001 -0.000024632 0.000030191 11 8 -0.000272904 0.000410792 0.000001372 12 8 -0.000083636 -0.000116762 -0.000064638 13 8 0.000298912 0.000001578 0.000072165 14 8 0.000102280 -0.000095127 0.000063125 15 6 0.000251135 -0.000102760 0.000144640 16 1 -0.000006317 0.000001238 0.000013053 17 1 0.000040472 0.000014891 -0.000023464 18 1 0.000053231 -0.000016552 0.000043949 19 6 -0.000129624 0.000037526 -0.000064048 20 1 -0.000017576 0.000054217 -0.000034807 21 1 0.000020268 -0.000032280 -0.000019392 22 1 -0.000006386 0.000012416 0.000054886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410792 RMS 0.000094525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 17 Maximum DWI gradient std dev = 0.067802376 at pt 142 Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.38778 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734020 0.865314 0.093263 2 1 0 -0.698014 0.711451 1.177765 3 6 0 0.249905 1.444957 -0.603614 4 1 0 0.181421 1.595720 -1.691107 5 6 0 1.498940 1.915108 0.014249 6 1 0 1.688242 2.990499 -0.092088 7 6 0 2.362446 1.117301 0.647802 8 1 0 3.295376 1.479069 1.089253 9 6 0 -1.954849 0.372457 -0.576061 10 6 0 2.136861 -0.337577 0.838239 11 8 0 -2.192027 0.250976 -1.756765 12 8 0 -2.872752 0.029333 0.392823 13 8 0 1.896139 -0.933388 1.860448 14 8 0 2.266101 -0.971954 -0.376120 15 6 0 2.022315 -2.404704 -0.406788 16 1 0 2.651502 -2.747298 -1.234945 17 1 0 2.305266 -2.874325 0.542420 18 1 0 0.958101 -2.551306 -0.616156 19 6 0 -4.135701 -0.525440 -0.062275 20 1 0 -4.009149 -1.608367 -0.154374 21 1 0 -4.827384 -0.262277 0.744959 22 1 0 -4.437460 -0.083669 -1.019245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095954 0.000000 3 C 1.337809 2.147067 0.000000 4 H 2.134362 3.128221 1.100027 0.000000 5 C 2.468688 2.762095 1.470675 2.178555 0.000000 6 H 3.227711 3.535648 2.172365 2.602455 1.097090 7 C 3.155806 3.132409 2.477141 3.233612 1.335488 8 H 4.195799 4.067461 3.484517 4.176210 2.138445 9 C 1.476932 2.184138 2.451929 2.702471 3.828433 10 C 3.200608 3.041751 2.969338 3.736170 2.482034 11 O 2.434297 3.324994 2.952690 2.728719 4.419170 12 O 2.315766 2.410582 3.570415 4.015508 4.776102 13 O 3.643626 3.146614 3.799765 4.685103 3.417624 14 O 3.549168 3.746250 3.155670 3.559218 3.012649 15 C 4.305862 4.429607 4.242648 4.587130 4.371724 16 H 5.126096 5.385478 4.872499 5.017090 4.962551 17 H 4.839824 4.720290 4.918750 5.429610 4.885468 18 H 3.878123 4.075102 4.058549 4.353916 4.542992 19 C 3.678290 3.858146 4.838290 5.078381 6.140953 20 H 4.111798 4.256731 5.259671 5.494415 6.540822 21 H 4.295555 4.264641 5.523781 5.871515 6.730328 22 H 3.981672 4.409368 4.947812 4.960424 6.348548 6 7 8 9 10 6 H 0.000000 7 C 2.123878 0.000000 8 H 2.502573 1.093671 0.000000 9 C 4.512259 4.548810 5.618072 0.000000 10 C 3.484660 1.484529 2.169187 4.387081 0.000000 11 O 5.033152 5.222613 6.302351 1.210402 5.081310 12 O 5.459515 5.353128 6.374367 1.378048 5.042741 13 O 4.387768 2.427608 2.893537 4.740456 1.207415 14 O 4.014427 2.328666 3.035497 4.434393 1.376155 15 C 5.414689 3.692204 4.352301 4.853773 2.415829 16 H 5.929275 4.308528 4.866071 5.602274 3.220202 17 H 5.931229 3.993427 4.497932 5.471853 2.559484 18 H 5.614210 4.126555 4.961371 4.127382 2.899196 19 C 6.803015 6.740083 7.782351 2.413775 6.339657 20 H 7.322137 6.976386 8.027139 2.884723 6.354024 21 H 7.330387 7.321634 8.314449 3.224815 6.965276 22 H 6.916238 7.103527 8.166069 2.562776 6.836403 11 12 13 14 15 11 O 0.000000 12 O 2.265665 0.000000 13 O 5.585701 5.081641 0.000000 14 O 4.824587 5.291659 2.267288 0.000000 15 C 5.160984 5.524997 2.705744 1.453666 0.000000 16 H 5.720290 6.393488 3.666374 2.009468 1.095030 17 H 5.939647 5.938475 2.381558 2.112881 1.096176 18 H 4.367732 4.727915 3.103408 2.064664 1.094476 19 C 2.692951 1.452559 6.344003 6.425024 6.447595 20 H 3.053972 2.067095 6.275948 6.311335 6.089041 21 H 3.669762 2.007392 6.848391 7.216508 7.268761 22 H 2.387026 2.110690 7.009217 6.792672 6.891371 16 17 18 19 20 16 H 0.000000 17 H 1.815225 0.000000 18 H 1.813538 1.805960 0.000000 19 C 7.237260 6.882512 5.509786 0.000000 20 H 6.843177 6.477654 5.077002 1.094179 0.000000 21 H 8.125828 7.598586 6.368997 1.095128 1.813909 22 H 7.575937 7.462634 5.946747 1.096362 1.804482 21 22 21 H 0.000000 22 H 1.815586 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4317707 0.4862524 0.4381140 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.8181554903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000107 -0.000088 0.000043 Rot= 1.000000 0.000023 0.000007 -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) = -0.223755058924 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.17D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-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 -0.000078758 -0.000025799 -0.000031298 2 1 -0.000007490 -0.000002376 -0.000002502 3 6 -0.000048473 -0.000082601 -0.000028580 4 1 -0.000003445 -0.000009046 -0.000002502 5 6 -0.000046149 -0.000067585 -0.000041686 6 1 -0.000006759 -0.000005596 -0.000005214 7 6 -0.000010150 -0.000015723 -0.000033374 8 1 -0.000003528 0.000003595 -0.000005446 9 6 -0.000127085 0.000072465 -0.000057758 10 6 0.000093667 -0.000023750 0.000027967 11 8 -0.000257484 0.000390890 0.000006759 12 8 -0.000078955 -0.000110571 -0.000063607 13 8 0.000277976 0.000002558 0.000067034 14 8 0.000098044 -0.000092881 0.000060701 15 6 0.000237409 -0.000099320 0.000138185 16 1 -0.000008746 0.000001504 0.000014356 17 1 0.000037752 0.000015967 -0.000026353 18 1 0.000054742 -0.000014964 0.000043302 19 6 -0.000123137 0.000030406 -0.000061896 20 1 -0.000017007 0.000057210 -0.000033058 21 1 0.000022411 -0.000033422 -0.000022596 22 1 -0.000004835 0.000009040 0.000057566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390890 RMS 0.000089735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 17 Maximum DWI gradient std dev = 0.076040911 at pt 142 Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.56497 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736907 0.864433 0.092351 2 1 0 -0.701253 0.710580 1.176816 3 6 0 0.248147 1.441870 -0.604751 4 1 0 0.179940 1.591609 -1.692469 5 6 0 1.497135 1.912612 0.012599 6 1 0 1.685229 2.988251 -0.094453 7 6 0 2.362119 1.116762 0.646487 8 1 0 3.294562 1.480978 1.087163 9 6 0 -1.959246 0.375430 -0.577120 10 6 0 2.140421 -0.338340 0.839082 11 8 0 -2.199528 0.261957 -1.757999 12 8 0 -2.874942 0.026258 0.391717 13 8 0 1.903865 -0.933494 1.862648 14 8 0 2.269050 -0.974189 -0.374597 15 6 0 2.031582 -2.408073 -0.401731 16 1 0 2.653866 -2.747969 -1.236209 17 1 0 2.326870 -2.875379 0.544838 18 1 0 0.966026 -2.560520 -0.599709 19 6 0 -4.139574 -0.523936 -0.064297 20 1 0 -4.012944 -1.605483 -0.171312 21 1 0 -4.827285 -0.271781 0.749830 22 1 0 -4.446307 -0.069851 -1.013870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095904 0.000000 3 C 1.337803 2.147120 0.000000 4 H 2.134239 3.128179 1.100093 0.000000 5 C 2.469005 2.762824 1.470609 2.178372 0.000000 6 H 3.226801 3.535422 2.171843 2.601953 1.097195 7 C 3.158275 3.135360 2.477937 3.233899 1.335436 8 H 4.197919 4.070392 3.484932 4.176059 2.138163 9 C 1.476965 2.184299 2.451661 2.701704 3.828481 10 C 3.206757 3.047853 2.972289 3.738574 2.482675 11 O 2.434344 3.325541 2.951828 2.726561 4.418710 12 O 2.315891 2.410311 3.570797 4.015776 4.776727 13 O 3.652420 3.155944 3.804184 4.689021 3.418835 14 O 3.554483 3.750737 3.158221 3.561528 3.013203 15 C 4.314852 4.436913 4.247814 4.592607 4.373286 16 H 5.129509 5.388977 4.872471 5.016016 4.961709 17 H 4.855685 4.735824 4.927605 5.437723 4.888415 18 H 3.887060 4.078720 4.066264 4.364886 4.545978 19 C 3.678348 3.858294 4.838241 5.077861 6.141268 20 H 4.111255 4.260151 5.256532 5.487767 6.540014 21 H 4.295864 4.262803 5.525532 5.874466 6.731521 22 H 3.981992 4.408356 4.948795 4.962167 6.348882 6 7 8 9 10 6 H 0.000000 7 C 2.123592 0.000000 8 H 2.501608 1.093754 0.000000 9 C 4.510210 4.552030 5.620905 0.000000 10 C 3.484952 1.484440 2.168756 4.395721 0.000000 11 O 5.029055 5.226937 6.306028 1.210407 5.093167 12 O 5.459388 5.355457 6.376726 1.378067 5.048459 13 O 4.388408 2.427467 2.892247 4.752828 1.207417 14 O 4.015003 2.328808 3.035829 4.443081 1.376178 15 C 5.416151 3.692219 4.351625 4.868815 2.415628 16 H 5.928412 4.308805 4.867498 5.609885 3.221299 17 H 5.933174 3.993591 4.495375 5.495211 2.560842 18 H 5.617953 4.126074 4.959972 4.144578 2.896103 19 C 6.801815 6.743079 7.785366 2.413644 6.347352 20 H 7.319663 6.980032 8.031790 2.882078 6.363211 21 H 7.331675 7.322996 8.315670 3.225730 6.968596 22 H 6.913251 7.107707 8.169484 2.564079 6.847664 11 12 13 14 15 11 O 0.000000 12 O 2.265617 0.000000 13 O 5.601430 5.091341 0.000000 14 O 4.838393 5.296110 2.267219 0.000000 15 C 5.183707 5.534394 2.705200 1.453669 0.000000 16 H 5.734749 6.396421 3.668479 2.009167 1.095043 17 H 5.969441 5.958339 2.384633 2.112636 1.096158 18 H 4.396447 4.735756 3.096766 2.065186 1.094461 19 C 2.692588 1.452569 6.356414 6.431910 6.461192 20 H 3.048506 2.067517 6.292630 6.316906 6.101930 21 H 3.671402 2.007166 6.854532 7.219119 7.275569 22 H 2.389945 2.110474 7.024594 6.806065 6.914120 16 17 18 19 20 16 H 0.000000 17 H 1.815293 0.000000 18 H 1.813580 1.805830 0.000000 19 C 7.243654 6.907621 5.522815 0.000000 20 H 6.847308 6.505287 5.087806 1.094180 0.000000 21 H 8.126714 7.615950 6.373542 1.095141 1.813950 22 H 7.591719 7.495098 5.972296 1.096344 1.804404 21 22 21 H 0.000000 22 H 1.815643 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4325236 0.4847948 0.4368824 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.6611715929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000111 -0.000092 0.000042 Rot= 1.000000 0.000022 0.000006 -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) = -0.223790714589 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.63D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-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 -0.000075110 -0.000020463 -0.000029814 2 1 -0.000007232 -0.000001606 -0.000002321 3 6 -0.000045630 -0.000078319 -0.000027464 4 1 -0.000003116 -0.000008863 -0.000002335 5 6 -0.000042731 -0.000064408 -0.000040228 6 1 -0.000006258 -0.000005370 -0.000005041 7 6 -0.000009434 -0.000015828 -0.000032259 8 1 -0.000003357 0.000003228 -0.000005262 9 6 -0.000120942 0.000070298 -0.000054859 10 6 0.000087468 -0.000022804 0.000025742 11 8 -0.000242274 0.000370990 0.000011791 12 8 -0.000074260 -0.000104589 -0.000062489 13 8 0.000257548 0.000003491 0.000062087 14 8 0.000093660 -0.000090497 0.000058247 15 6 0.000223689 -0.000096003 0.000131784 16 1 -0.000011168 0.000001784 0.000015865 17 1 0.000034864 0.000017067 -0.000029318 18 1 0.000056421 -0.000013340 0.000042550 19 6 -0.000117056 0.000023692 -0.000059830 20 1 -0.000016570 0.000060498 -0.000031132 21 1 0.000024679 -0.000034433 -0.000026089 22 1 -0.000003191 0.000005474 0.000060374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370990 RMS 0.000085051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 19 Maximum DWI gradient std dev = 0.085526688 at pt 142 Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.74215 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739819 0.863701 0.091453 2 1 0 -0.704563 0.710000 1.175902 3 6 0 0.246415 1.438792 -0.605909 4 1 0 0.178535 1.587378 -1.693871 5 6 0 1.495370 1.910106 0.010918 6 1 0 1.682288 2.985982 -0.096864 7 6 0 2.361802 1.116188 0.645144 8 1 0 3.293769 1.482815 1.085033 9 6 0 -1.963630 0.378469 -0.578145 10 6 0 2.143925 -0.339114 0.839905 11 8 0 -2.206987 0.272960 -1.759137 12 8 0 -2.877109 0.023187 0.390592 13 8 0 1.911411 -0.933567 1.864805 14 8 0 2.272030 -0.976468 -0.373067 15 6 0 2.040821 -2.411440 -0.396655 16 1 0 2.655735 -2.748678 -1.237666 17 1 0 2.348812 -2.876387 0.546999 18 1 0 0.973985 -2.569700 -0.582749 19 6 0 -4.143341 -0.522584 -0.066328 20 1 0 -4.016457 -1.602467 -0.188740 21 1 0 -4.826977 -0.282058 0.754739 22 1 0 -4.455272 -0.055947 -1.008068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095854 0.000000 3 C 1.337797 2.147172 0.000000 4 H 2.134119 3.128138 1.100158 0.000000 5 C 2.469316 2.763540 1.470544 2.178190 0.000000 6 H 3.225856 3.535122 2.171326 2.601499 1.097299 7 C 3.160756 3.138358 2.478723 3.234140 1.335385 8 H 4.200040 4.073348 3.485339 4.175874 2.137882 9 C 1.476998 2.184454 2.451399 2.700959 3.828523 10 C 3.212931 3.054083 2.975209 3.740875 2.483311 11 O 2.434387 3.326069 2.950980 2.724458 4.418234 12 O 2.316022 2.410058 3.571184 4.016048 4.777363 13 O 3.661144 3.165316 3.808508 4.692782 3.420010 14 O 3.559949 3.755474 3.160825 3.563783 3.013794 15 C 4.323975 4.444487 4.252995 4.597981 4.374860 16 H 5.132800 5.392530 4.872254 5.014582 4.960815 17 H 4.871902 4.751926 4.936603 5.445806 4.891448 18 H 3.896142 4.082501 4.074053 4.375915 4.548950 19 C 3.678402 3.858444 4.838192 5.077346 6.141581 20 H 4.110578 4.263612 5.253129 5.480738 6.538981 21 H 4.296227 4.260968 5.527385 5.877553 6.732824 22 H 3.982373 4.407292 4.949934 4.964173 6.349319 6 7 8 9 10 6 H 0.000000 7 C 2.123310 0.000000 8 H 2.500652 1.093837 0.000000 9 C 4.508157 4.555220 5.623698 0.000000 10 C 3.485241 1.484354 2.168329 4.404293 0.000000 11 O 5.024948 5.231198 6.309625 1.210413 5.104908 12 O 5.459292 5.357764 6.379067 1.378086 5.054101 13 O 4.389022 2.427328 2.890996 4.765017 1.207418 14 O 4.015606 2.328953 3.036129 4.451822 1.376202 15 C 5.417619 3.692227 4.350920 4.883867 2.415419 16 H 5.927509 4.309126 4.869041 5.617166 3.222461 17 H 5.935166 3.993803 4.492780 5.518804 2.562329 18 H 5.621689 4.125473 4.958404 4.161887 2.892788 19 C 6.800656 6.746010 7.788316 2.413502 6.354891 20 H 7.316967 6.983454 8.036222 2.879209 6.372164 21 H 7.333201 7.324318 8.316873 3.226705 6.971656 22 H 6.910375 7.111928 8.172913 2.565508 6.858906 11 12 13 14 15 11 O 0.000000 12 O 2.265565 0.000000 13 O 5.616927 5.100844 0.000000 14 O 4.852200 5.300577 2.267147 0.000000 15 C 5.206364 5.543754 2.704636 1.453671 0.000000 16 H 5.748765 6.398971 3.670691 2.008853 1.095057 17 H 5.999330 5.978482 2.387987 2.112371 1.096137 18 H 4.425290 4.743563 3.089696 2.065738 1.094447 19 C 2.692204 1.452579 6.368533 6.438717 6.474624 20 H 3.042623 2.067968 6.309048 6.322255 6.114595 21 H 3.673141 2.006928 6.860217 7.221498 7.281937 22 H 2.393130 2.110240 7.039764 6.819617 6.936959 16 17 18 19 20 16 H 0.000000 17 H 1.815362 0.000000 18 H 1.813624 1.805696 0.000000 19 C 7.249481 6.932865 5.535739 0.000000 20 H 6.850707 6.533057 5.098558 1.094182 0.000000 21 H 8.126800 7.633193 6.377565 1.095154 1.813994 22 H 7.607230 7.527860 5.998057 1.096323 1.804323 21 22 21 H 0.000000 22 H 1.815703 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4332700 0.4833590 0.4356617 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.5056044668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000115 -0.000097 0.000042 Rot= 1.000000 0.000021 0.000006 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223824467157 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=2.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.03D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-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 -0.000071293 -0.000015672 -0.000028343 2 1 -0.000006939 -0.000000933 -0.000002162 3 6 -0.000042897 -0.000073968 -0.000026244 4 1 -0.000002822 -0.000008626 -0.000002147 5 6 -0.000039412 -0.000061155 -0.000038722 6 1 -0.000005770 -0.000005135 -0.000004862 7 6 -0.000008706 -0.000015817 -0.000031152 8 1 -0.000003182 0.000002883 -0.000005084 9 6 -0.000114790 0.000067895 -0.000052017 10 6 0.000081394 -0.000021804 0.000023542 11 8 -0.000227287 0.000351120 0.000016473 12 8 -0.000069552 -0.000098821 -0.000061299 13 8 0.000237636 0.000004376 0.000057315 14 8 0.000089138 -0.000087985 0.000055768 15 6 0.000209995 -0.000092817 0.000125429 16 1 -0.000013570 0.000002082 0.000017587 17 1 0.000031800 0.000018188 -0.000032352 18 1 0.000058273 -0.000011677 0.000041682 19 6 -0.000111386 0.000017377 -0.000057830 20 1 -0.000016269 0.000064094 -0.000029005 21 1 0.000027079 -0.000035298 -0.000029891 22 1 -0.000001440 0.000001694 0.000063314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351120 RMS 0.000080485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 21 Maximum DWI gradient std dev = 0.096633816 at pt 94 Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.91934 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742750 0.863114 0.090570 2 1 0 -0.707931 0.709697 1.175024 3 6 0 0.244708 1.435729 -0.607086 4 1 0 0.177199 1.583046 -1.695308 5 6 0 1.493646 1.907594 0.009205 6 1 0 1.679423 2.983697 -0.099322 7 6 0 2.361495 1.115582 0.643769 8 1 0 3.293000 1.484579 1.082860 9 6 0 -1.967998 0.381571 -0.579133 10 6 0 2.147369 -0.339897 0.840704 11 8 0 -2.214401 0.283979 -1.760180 12 8 0 -2.879247 0.020116 0.389448 13 8 0 1.918769 -0.933606 1.866916 14 8 0 2.275038 -0.978790 -0.371533 15 6 0 2.050022 -2.414804 -0.391561 16 1 0 2.657086 -2.749435 -1.239308 17 1 0 2.371083 -2.877345 0.548888 18 1 0 0.981984 -2.578840 -0.565266 19 6 0 -4.147001 -0.521381 -0.068371 20 1 0 -4.019690 -1.599297 -0.206678 21 1 0 -4.826441 -0.293132 0.759671 22 1 0 -4.464362 -0.041956 -1.001810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095806 0.000000 3 C 1.337791 2.147221 0.000000 4 H 2.134002 3.128098 1.100222 0.000000 5 C 2.469620 2.764242 1.470482 2.178010 0.000000 6 H 3.224880 3.534756 2.170814 2.601090 1.097402 7 C 3.163243 3.141394 2.479499 3.234340 1.335334 8 H 4.202158 4.076320 3.485740 4.175659 2.137603 9 C 1.477031 2.184605 2.451143 2.700234 3.828560 10 C 3.219118 3.060418 2.978097 3.743079 2.483940 11 O 2.434426 3.326576 2.950148 2.722413 4.417744 12 O 2.316160 2.409827 3.571574 4.016319 4.778007 13 O 3.669781 3.174700 3.812731 4.696387 3.421146 14 O 3.565556 3.760443 3.163483 3.565994 3.014423 15 C 4.333216 4.452302 4.258194 4.603263 4.376447 16 H 5.135948 5.396104 4.871845 5.012801 4.959868 17 H 4.888460 4.768568 4.945741 5.453864 4.894567 18 H 3.905364 4.086428 4.081922 4.387023 4.551912 19 C 3.678453 3.858598 4.838140 5.076834 6.141892 20 H 4.109764 4.267118 5.249457 5.473317 6.537718 21 H 4.296643 4.259144 5.529335 5.880764 6.734233 22 H 3.982818 4.406173 4.951232 4.966453 6.349863 6 7 8 9 10 6 H 0.000000 7 C 2.123031 0.000000 8 H 2.499708 1.093920 0.000000 9 C 4.506103 4.558374 5.626451 0.000000 10 C 3.485528 1.484269 2.167908 4.412788 0.000000 11 O 5.020836 5.235395 6.313143 1.210418 5.116528 12 O 5.459229 5.360047 6.381387 1.378105 5.059656 13 O 4.389607 2.427193 2.889788 4.777008 1.207419 14 O 4.016238 2.329100 3.036395 4.460609 1.376227 15 C 5.419092 3.692228 4.350184 4.898916 2.415200 16 H 5.926567 4.309490 4.870701 5.624094 3.223683 17 H 5.937204 3.994066 4.490150 5.542615 2.563951 18 H 5.625420 4.124751 4.956661 4.179308 2.889245 19 C 6.799540 6.748875 7.791201 2.413349 6.362267 20 H 7.314044 6.986655 8.040437 2.876108 6.380887 21 H 7.334967 7.325595 8.318055 3.227742 6.974438 22 H 6.907615 7.116189 8.176357 2.567073 6.870125 11 12 13 14 15 11 O 0.000000 12 O 2.265512 0.000000 13 O 5.632179 5.110133 0.000000 14 O 4.866003 5.305050 2.267074 0.000000 15 C 5.228943 5.553062 2.704051 1.453674 0.000000 16 H 5.762317 6.401113 3.673006 2.008526 1.095071 17 H 6.029297 5.998888 2.391633 2.112086 1.096115 18 H 4.454259 4.751332 3.082186 2.066320 1.094434 19 C 2.691796 1.452589 6.380347 6.445441 6.487880 20 H 3.036308 2.068447 6.325206 6.327385 6.127041 21 H 3.674978 2.006677 6.865426 7.223625 7.287837 22 H 2.396598 2.109986 7.054714 6.833331 6.959885 16 17 18 19 20 16 H 0.000000 17 H 1.815434 0.000000 18 H 1.813671 1.805558 0.000000 19 C 7.254717 6.958231 5.548560 0.000000 20 H 6.853356 6.560965 5.109289 1.094184 0.000000 21 H 8.126040 7.650290 6.381044 1.095167 1.814041 22 H 7.622458 7.560912 6.024038 1.096301 1.804239 21 22 21 H 0.000000 22 H 1.815766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4340086 0.4819462 0.4344530 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.3515983059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000118 -0.000101 0.000041 Rot= 1.000000 0.000020 0.000005 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223856338074 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-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 -0.000067334 -0.000011423 -0.000026897 2 1 -0.000006614 -0.000000355 -0.000002026 3 6 -0.000040255 -0.000069559 -0.000024944 4 1 -0.000002561 -0.000008338 -0.000001943 5 6 -0.000036190 -0.000057835 -0.000037170 6 1 -0.000005295 -0.000004893 -0.000004677 7 6 -0.000007971 -0.000015682 -0.000030045 8 1 -0.000003002 0.000002556 -0.000004906 9 6 -0.000108634 0.000065269 -0.000049240 10 6 0.000075446 -0.000020760 0.000021361 11 8 -0.000212536 0.000331314 0.000020810 12 8 -0.000064838 -0.000093276 -0.000060048 13 8 0.000218242 0.000005204 0.000052726 14 8 0.000084477 -0.000085343 0.000053278 15 6 0.000196356 -0.000089762 0.000119115 16 1 -0.000015939 0.000002401 0.000019528 17 1 0.000028553 0.000019323 -0.000035446 18 1 0.000060294 -0.000009974 0.000040682 19 6 -0.000106138 0.000011451 -0.000055878 20 1 -0.000016109 0.000068009 -0.000026648 21 1 0.000029615 -0.000036001 -0.000034023 22 1 0.000000431 -0.000002326 0.000066392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331314 RMS 0.000076052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 21 Maximum DWI gradient std dev = 0.109096410 at pt 188 Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.09653 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745691 0.862664 0.089702 2 1 0 -0.711344 0.709653 1.174180 3 6 0 0.243027 1.432687 -0.608279 4 1 0 0.175924 1.578630 -1.696775 5 6 0 1.491965 1.905078 0.007460 6 1 0 1.676638 2.981399 -0.101830 7 6 0 2.361201 1.114944 0.642361 8 1 0 3.292259 1.486269 1.080637 9 6 0 -1.972345 0.384730 -0.580083 10 6 0 2.150749 -0.340689 0.841479 11 8 0 -2.221768 0.295012 -1.761127 12 8 0 -2.881349 0.017039 0.388286 13 8 0 1.925928 -0.933607 1.868983 14 8 0 2.278071 -0.981156 -0.369994 15 6 0 2.059177 -2.418164 -0.386446 16 1 0 2.657894 -2.750246 -1.241123 17 1 0 2.393671 -2.878250 0.550489 18 1 0 0.990028 -2.587933 -0.547250 19 6 0 -4.150549 -0.520328 -0.070425 20 1 0 -4.022649 -1.595944 -0.225144 21 1 0 -4.825663 -0.305023 0.764613 22 1 0 -4.473580 -0.027875 -0.995067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095758 0.000000 3 C 1.337784 2.147269 0.000000 4 H 2.133889 3.128059 1.100285 0.000000 5 C 2.469919 2.764932 1.470420 2.177832 0.000000 6 H 3.223879 3.534330 2.170308 2.600721 1.097503 7 C 3.165731 3.144459 2.480266 3.234501 1.335283 8 H 4.204269 4.079304 3.486133 4.175415 2.137327 9 C 1.477062 2.184752 2.450894 2.699529 3.828592 10 C 3.225305 3.066836 2.980950 3.745190 2.484563 11 O 2.434461 3.327061 2.949335 2.720431 4.417242 12 O 2.316305 2.409619 3.571964 4.016586 4.778661 13 O 3.678312 3.184063 3.816848 4.699838 3.422240 14 O 3.571292 3.765622 3.166199 3.568175 3.015092 15 C 4.342561 4.460334 4.263409 4.608467 4.378049 16 H 5.138930 5.399662 4.871242 5.010685 4.958870 17 H 4.905339 4.785724 4.955016 5.461902 4.897773 18 H 3.914722 4.090484 4.089880 4.398229 4.554865 19 C 3.678500 3.858759 4.838085 5.076318 6.142200 20 H 4.108811 4.270670 5.245511 5.465494 6.536224 21 H 4.297111 4.257338 5.531373 5.884084 6.735744 22 H 3.983332 4.404997 4.952699 4.969018 6.350520 6 7 8 9 10 6 H 0.000000 7 C 2.122757 0.000000 8 H 2.498774 1.094001 0.000000 9 C 4.504052 4.561491 5.629159 0.000000 10 C 3.485811 1.484185 2.167491 4.421196 0.000000 11 O 5.016723 5.239527 6.316582 1.210423 5.128018 12 O 5.459202 5.362301 6.383684 1.378124 5.065112 13 O 4.390162 2.427061 2.888625 4.788786 1.207419 14 O 4.016898 2.329250 3.036625 4.469431 1.376253 15 C 5.420573 3.692223 4.349416 4.913948 2.414971 16 H 5.925588 4.309899 4.872478 5.630645 3.224963 17 H 5.939287 3.994383 4.487487 5.566626 2.565716 18 H 5.629146 4.123905 4.954736 4.196839 2.885471 19 C 6.798469 6.751671 7.794021 2.413183 6.369473 20 H 7.310892 6.989636 8.044438 2.872768 6.389381 21 H 7.336975 7.326817 8.319210 3.228837 6.976926 22 H 6.904982 7.120494 8.179819 2.568780 6.881314 11 12 13 14 15 11 O 0.000000 12 O 2.265456 0.000000 13 O 5.647175 5.119190 0.000000 14 O 4.879795 5.309519 2.266998 0.000000 15 C 5.251434 5.562304 2.703446 1.453677 0.000000 16 H 5.775388 6.402816 3.675419 2.008186 1.095086 17 H 6.059326 6.019538 2.395588 2.111780 1.096089 18 H 4.483358 4.759062 3.074229 2.066932 1.094422 19 C 2.691365 1.452600 6.391844 6.452073 6.500949 20 H 3.029542 2.068955 6.341105 6.332299 6.139273 21 H 3.676910 2.006415 6.870133 7.225477 7.293238 22 H 2.400367 2.109711 7.069429 6.847207 6.982894 16 17 18 19 20 16 H 0.000000 17 H 1.815508 0.000000 18 H 1.813721 1.805416 0.000000 19 C 7.259336 6.983705 5.561284 0.000000 20 H 6.855238 6.589011 5.120031 1.094187 0.000000 21 H 8.124390 7.667211 6.383958 1.095182 1.814091 22 H 7.637393 7.594242 6.050244 1.096277 1.804151 21 22 21 H 0.000000 22 H 1.815832 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4347380 0.4805580 0.4332573 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.1993077821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000121 -0.000105 0.000040 Rot= 1.000000 0.000018 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223886348893 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.61D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-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 -0.000063212 -0.000007709 -0.000025479 2 1 -0.000006257 0.000000128 -0.000001906 3 6 -0.000037714 -0.000065084 -0.000023569 4 1 -0.000002331 -0.000007997 -0.000001728 5 6 -0.000033067 -0.000054441 -0.000035582 6 1 -0.000004829 -0.000004643 -0.000004490 7 6 -0.000007249 -0.000015472 -0.000028921 8 1 -0.000002821 0.000002242 -0.000004731 9 6 -0.000102512 0.000062416 -0.000046565 10 6 0.000069630 -0.000019640 0.000019218 11 8 -0.000198025 0.000311592 0.000024826 12 8 -0.000060129 -0.000087933 -0.000058753 13 8 0.000199372 0.000005967 0.000048320 14 8 0.000079697 -0.000082583 0.000050778 15 6 0.000182790 -0.000086832 0.000112835 16 1 -0.000018263 0.000002743 0.000021688 17 1 0.000025121 0.000020467 -0.000038588 18 1 0.000062482 -0.000008231 0.000039538 19 6 -0.000101317 0.000005891 -0.000053967 20 1 -0.000016102 0.000072255 -0.000024034 21 1 0.000032296 -0.000036525 -0.000038502 22 1 0.000002440 -0.000006610 0.000069613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311592 RMS 0.000071768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 23 Maximum DWI gradient std dev = 0.123687459 at pt 188 Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.27371 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748636 0.862346 0.088850 2 1 0 -0.714784 0.709846 1.173369 3 6 0 0.241371 1.429673 -0.609488 4 1 0 0.174701 1.574152 -1.698268 5 6 0 1.490330 1.902565 0.005683 6 1 0 1.673939 2.979090 -0.104389 7 6 0 2.360919 1.114277 0.640916 8 1 0 3.291551 1.487882 1.078359 9 6 0 -1.976665 0.387944 -0.580996 10 6 0 2.154060 -0.341487 0.842227 11 8 0 -2.229086 0.306055 -1.761976 12 8 0 -2.883407 0.013952 0.387109 13 8 0 1.932875 -0.933568 1.871002 14 8 0 2.281127 -0.983562 -0.368451 15 6 0 2.068279 -2.421518 -0.381310 16 1 0 2.658135 -2.751118 -1.243099 17 1 0 2.416566 -2.879098 0.551785 18 1 0 0.998125 -2.596972 -0.528693 19 6 0 -4.153981 -0.519422 -0.072490 20 1 0 -4.025337 -1.592379 -0.244159 21 1 0 -4.824620 -0.317757 0.769550 22 1 0 -4.482933 -0.013699 -0.987804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095712 0.000000 3 C 1.337778 2.147315 0.000000 4 H 2.133778 3.128020 1.100347 0.000000 5 C 2.470211 2.765610 1.470360 2.177656 0.000000 6 H 3.222859 3.533855 2.169809 2.600388 1.097604 7 C 3.168214 3.147542 2.481022 3.234628 1.335233 8 H 4.206369 4.082290 3.486519 4.175148 2.137053 9 C 1.477093 2.184894 2.450652 2.698845 3.828619 10 C 3.231476 3.073308 2.983766 3.747219 2.485179 11 O 2.434491 3.327523 2.948543 2.718514 4.416731 12 O 2.316458 2.409439 3.572353 4.016845 4.779322 13 O 3.686716 3.193368 3.820853 4.703140 3.423290 14 O 3.577144 3.770984 3.168975 3.570343 3.015803 15 C 4.351991 4.468547 4.268645 4.613610 4.379667 16 H 5.141722 5.403164 4.870444 5.008252 4.957821 17 H 4.922521 4.803357 4.964426 5.469930 4.901065 18 H 3.924208 4.094645 4.097935 4.409559 4.557813 19 C 3.678544 3.858930 4.838022 5.075795 6.142506 20 H 4.107717 4.274271 5.241285 5.457259 6.534496 21 H 4.297632 4.255559 5.533491 5.887500 6.737352 22 H 3.983919 4.403764 4.954341 4.971879 6.351295 6 7 8 9 10 6 H 0.000000 7 C 2.122487 0.000000 8 H 2.497852 1.094081 0.000000 9 C 4.502011 4.564566 5.631823 0.000000 10 C 3.486091 1.484104 2.167081 4.429505 0.000000 11 O 5.012615 5.243592 6.319941 1.210429 5.139372 12 O 5.459214 5.364521 6.385954 1.378143 5.070457 13 O 4.390685 2.426933 2.887509 4.800332 1.207419 14 O 4.017589 2.329403 3.036817 4.478280 1.376280 15 C 5.422062 3.692212 4.348614 4.928947 2.414732 16 H 5.924575 4.310351 4.874373 5.636796 3.226298 17 H 5.941416 3.994757 4.484796 5.590816 2.567632 18 H 5.632870 4.122931 4.952621 4.214479 2.881461 19 C 6.797445 6.754395 7.796773 2.413006 6.376499 20 H 7.307504 6.992397 8.048225 2.869181 6.397649 21 H 7.339226 7.327976 8.320332 3.229990 6.979098 22 H 6.902484 7.124842 8.183299 2.570640 6.892469 11 12 13 14 15 11 O 0.000000 12 O 2.265398 0.000000 13 O 5.661900 5.127992 0.000000 14 O 4.893571 5.313973 2.266920 0.000000 15 C 5.273825 5.571461 2.702821 1.453681 0.000000 16 H 5.787959 6.404052 3.677923 2.007834 1.095101 17 H 6.089398 6.040411 2.399870 2.111453 1.096061 18 H 4.512587 4.766750 3.065812 2.067574 1.094411 19 C 2.690911 1.452611 6.403006 6.458609 6.513820 20 H 3.022307 2.069494 6.356747 6.337002 6.151296 21 H 3.678935 2.006140 6.874311 7.227031 7.298105 22 H 2.404457 2.109416 7.083891 6.861249 7.005983 16 17 18 19 20 16 H 0.000000 17 H 1.815584 0.000000 18 H 1.813773 1.805271 0.000000 19 C 7.263313 7.009270 5.573915 0.000000 20 H 6.856337 6.617196 5.130822 1.094192 0.000000 21 H 8.121799 7.683922 6.386283 1.095197 1.814145 22 H 7.652025 7.627839 6.076683 1.096251 1.804060 21 22 21 H 0.000000 22 H 1.815901 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4354565 0.4791958 0.4320758 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.0489041876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000125 -0.000110 0.000040 Rot= 1.000000 0.000017 0.000003 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223914520743 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.16D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-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 -0.000059002 -0.000004523 -0.000024106 2 1 -0.000005875 0.000000518 -0.000001804 3 6 -0.000035231 -0.000060564 -0.000022154 4 1 -0.000002129 -0.000007608 -0.000001510 5 6 -0.000030042 -0.000051003 -0.000033955 6 1 -0.000004379 -0.000004387 -0.000004296 7 6 -0.000006529 -0.000015130 -0.000027783 8 1 -0.000002638 0.000001948 -0.000004553 9 6 -0.000096394 0.000059365 -0.000043965 10 6 0.000063932 -0.000018503 0.000017099 11 8 -0.000183771 0.000291999 0.000028521 12 8 -0.000055433 -0.000082825 -0.000057424 13 8 0.000181024 0.000006668 0.000044101 14 8 0.000074793 -0.000079701 0.000048286 15 6 0.000169325 -0.000084042 0.000106588 16 1 -0.000020531 0.000003113 0.000024079 17 1 0.000021490 0.000021619 -0.000041775 18 1 0.000064843 -0.000006445 0.000038236 19 6 -0.000096948 0.000000689 -0.000052084 20 1 -0.000016247 0.000076869 -0.000021123 21 1 0.000035136 -0.000036856 -0.000043375 22 1 0.000004607 -0.000011203 0.000072997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291999 RMS 0.000067659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 23 Maximum DWI gradient std dev = 0.140606360 at pt 187 Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.45090 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751576 0.862151 0.088013 2 1 0 -0.718235 0.710256 1.172588 3 6 0 0.239740 1.426695 -0.610709 4 1 0 0.173520 1.569635 -1.699782 5 6 0 1.488742 1.900057 0.003871 6 1 0 1.671333 2.976775 -0.107001 7 6 0 2.360653 1.113580 0.639433 8 1 0 3.290880 1.489417 1.076022 9 6 0 -1.980952 0.391207 -0.581868 10 6 0 2.157296 -0.342289 0.842948 11 8 0 -2.236351 0.317107 -1.762728 12 8 0 -2.885411 0.010848 0.385918 13 8 0 1.939596 -0.933486 1.872973 14 8 0 2.284201 -0.986010 -0.366905 15 6 0 2.077317 -2.424868 -0.376153 16 1 0 2.657785 -2.752062 -1.245222 17 1 0 2.439751 -2.879888 0.552761 18 1 0 1.006281 -2.605950 -0.509588 19 6 0 -4.157293 -0.518663 -0.074565 20 1 0 -4.027763 -1.588571 -0.263740 21 1 0 -4.823291 -0.331357 0.774467 22 1 0 -4.492425 0.000570 -0.979986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095667 0.000000 3 C 1.337771 2.147359 0.000000 4 H 2.133670 3.127982 1.100407 0.000000 5 C 2.470497 2.766275 1.470302 2.177481 0.000000 6 H 3.221825 3.533340 2.169315 2.600084 1.097703 7 C 3.170686 3.150631 2.481767 3.234727 1.335183 8 H 4.208453 4.085270 3.486898 4.174860 2.136782 9 C 1.477124 2.185031 2.450416 2.698180 3.828642 10 C 3.237613 3.079805 2.986544 3.749173 2.485786 11 O 2.434517 3.327961 2.947772 2.716665 4.416212 12 O 2.316617 2.409288 3.572738 4.017091 4.779989 13 O 3.694969 3.202576 3.824741 4.706296 3.424293 14 O 3.583098 3.776504 3.171814 3.572514 3.016557 15 C 4.361487 4.476908 4.273902 4.618711 4.381303 16 H 5.144297 5.406566 4.869451 5.005523 4.956723 17 H 4.939980 4.821430 4.973968 5.477956 4.904444 18 H 3.933816 4.098889 4.106097 4.421036 4.560757 19 C 3.678585 3.859113 4.837951 5.075260 6.142807 20 H 4.106479 4.277922 5.236774 5.448602 6.532532 21 H 4.298202 4.253814 5.535679 5.890993 6.739050 22 H 3.984582 4.402469 4.956166 4.975049 6.352195 6 7 8 9 10 6 H 0.000000 7 C 2.122221 0.000000 8 H 2.496941 1.094160 0.000000 9 C 4.499983 4.567595 5.634437 0.000000 10 C 3.486367 1.484024 2.166676 4.437703 0.000000 11 O 5.008519 5.247589 6.323219 1.210434 5.150582 12 O 5.459268 5.366700 6.388191 1.378162 5.075675 13 O 4.391174 2.426807 2.886444 4.811626 1.207418 14 O 4.018311 2.329558 3.036969 4.487144 1.376308 15 C 5.423561 3.692195 4.347778 4.943899 2.414484 16 H 5.923530 4.310846 4.876384 5.642522 3.227684 17 H 5.943589 3.995191 4.482080 5.615162 2.569707 18 H 5.636593 4.121829 4.950311 4.232225 2.877212 19 C 6.796471 6.757043 7.799457 2.412816 6.383336 20 H 7.303879 6.994941 8.051802 2.865338 6.405695 21 H 7.341720 7.329060 8.321414 3.231197 6.980932 22 H 6.900131 7.129234 8.186799 2.572662 6.903581 11 12 13 14 15 11 O 0.000000 12 O 2.265337 0.000000 13 O 5.676341 5.136515 0.000000 14 O 4.907324 5.318398 2.266840 0.000000 15 C 5.296107 5.580513 2.702175 1.453684 0.000000 16 H 5.800016 6.404788 3.680510 2.007472 1.095117 17 H 6.119493 6.061480 2.404494 2.111102 1.096031 18 H 4.541947 4.774393 3.056928 2.068246 1.094401 19 C 2.690432 1.452622 6.413816 6.465039 6.526479 20 H 3.014587 2.070064 6.372130 6.341499 6.163118 21 H 3.681049 2.005855 6.877929 7.228260 7.302404 22 H 2.408889 2.109097 7.098079 6.875454 7.029144 16 17 18 19 20 16 H 0.000000 17 H 1.815660 0.000000 18 H 1.813828 1.805122 0.000000 19 C 7.266622 7.034906 5.586458 0.000000 20 H 6.856644 6.645517 5.141702 1.094198 0.000000 21 H 8.118218 7.700386 6.387995 1.095213 1.814202 22 H 7.666344 7.661684 6.103358 1.096223 1.803965 21 22 21 H 0.000000 22 H 1.815972 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4361620 0.4778616 0.4309099 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.9005777172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= 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\ap6715\Year 3\Computational Lab\Extension\IRC of attempt 6.chk" B after Tr= 0.000128 -0.000114 0.000039 Rot= 1.000000 0.000016 0.000002 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223940874757 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.60D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.46D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=2.15D-08 Max=2.01D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-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 -0.000054688 -0.000001850 -0.000022780 2 1 -0.000005468 0.000000819 -0.000001715 3 6 -0.000032811 -0.000055998 -0.000020707 4 1 -0.000001953 -0.000007171 -0.000001293 5 6 -0.000027115 -0.000047515 -0.000032300 6 1 -0.000003940 -0.000004126 -0.000004099 7 6 -0.000005829 -0.000014699 -0.000026616 8 1 -0.000002455 0.000001669 -0.000004373 9 6 -0.000090323 0.000056120 -0.000041477 10 6 0.000058358 -0.000017320 0.000015022 11 8 -0.000169780 0.000272563 0.000031925 12 8 -0.000050758 -0.000077931 -0.000056084 13 8 0.000163203 0.000007299 0.000040069 14 8 0.000069790 -0.000076708 0.000045806 15 6 0.000155977 -0.000081379 0.000100366 16 1 -0.000022720 0.000003512 0.000026693 17 1 0.000017665 0.000022766 -0.000044979 18 1 0.000067354 -0.000004620 0.000036761 19 6 -0.000093032 -0.000004179 -0.000050218 20 1 -0.000016556 0.000081844 -0.000017884 21 1 0.000038132 -0.000036966 -0.000048651 22 1 0.000006950 -0.000016129 0.000076535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272563 RMS 0.000063749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 25 Maximum DWI gradient std dev = 0.160189912 at pt 186 Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.62809 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001437 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.150585 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07336 -24.62809 2 -0.07333 -24.45090 3 -0.07330 -24.27371 4 -0.07327 -24.09653 5 -0.07324 -23.91934 6 -0.07321 -23.74215 7 -0.07317 -23.56497 8 -0.07313 -23.38778 9 -0.07309 -23.21059 10 -0.07305 -23.03340 11 -0.07301 -22.85621 12 -0.07296 -22.67903 13 -0.07292 -22.50184 14 -0.07287 -22.32465 15 -0.07281 -22.14746 16 -0.07276 -21.97027 17 -0.07270 -21.79308 18 -0.07265 -21.61590 19 -0.07259 -21.43871 20 -0.07252 -21.26152 21 -0.07246 -21.08433 22 -0.07239 -20.90714 23 -0.07232 -20.72995 24 -0.07225 -20.55277 25 -0.07218 -20.37558 26 -0.07210 -20.19839 27 -0.07202 -20.02120 28 -0.07194 -19.84401 29 -0.07186 -19.66682 30 -0.07177 -19.48963 31 -0.07168 -19.31245 32 -0.07159 -19.13526 33 -0.07150 -18.95807 34 -0.07140 -18.78088 35 -0.07131 -18.60369 36 -0.07121 -18.42650 37 -0.07110 -18.24931 38 -0.07100 -18.07212 39 -0.07089 -17.89494 40 -0.07078 -17.71775 41 -0.07066 -17.54056 42 -0.07055 -17.36337 43 -0.07043 -17.18618 44 -0.07030 -17.00899 45 -0.07018 -16.83180 46 -0.07005 -16.65461 47 -0.06992 -16.47742 48 -0.06979 -16.30024 49 -0.06966 -16.12305 50 -0.06952 -15.94586 51 -0.06938 -15.76867 52 -0.06923 -15.59148 53 -0.06909 -15.41429 54 -0.06894 -15.23710 55 -0.06879 -15.05991 56 -0.06863 -14.88273 57 -0.06848 -14.70554 58 -0.06832 -14.52835 59 -0.06815 -14.35116 60 -0.06799 -14.17397 61 -0.06782 -13.99679 62 -0.06765 -13.81960 63 -0.06747 -13.64241 64 -0.06729 -13.46522 65 -0.06711 -13.28804 66 -0.06693 -13.11085 67 -0.06674 -12.93366 68 -0.06655 -12.75648 69 -0.06636 -12.57929 70 -0.06616 -12.40211 71 -0.06596 -12.22493 72 -0.06576 -12.04774 73 -0.06555 -11.87056 74 -0.06533 -11.69338 75 -0.06512 -11.51620 76 -0.06489 -11.33902 77 -0.06467 -11.16184 78 -0.06443 -10.98466 79 -0.06420 -10.80748 80 -0.06395 -10.63030 81 -0.06370 -10.45312 82 -0.06344 -10.27594 83 -0.06317 -10.09877 84 -0.06290 -9.92159 85 -0.06262 -9.74441 86 -0.06232 -9.56724 87 -0.06202 -9.39006 88 -0.06171 -9.21288 89 -0.06139 -9.03571 90 -0.06105 -8.85853 91 -0.06070 -8.68136 92 -0.06034 -8.50418 93 -0.05997 -8.32700 94 -0.05957 -8.14983 95 -0.05917 -7.97266 96 -0.05874 -7.79548 97 -0.05830 -7.61831 98 -0.05784 -7.44114 99 -0.05736 -7.26396 100 -0.05686 -7.08679 101 -0.05633 -6.90962 102 -0.05578 -6.73245 103 -0.05520 -6.55528 104 -0.05459 -6.37811 105 -0.05395 -6.20094 106 -0.05327 -6.02377 107 -0.05257 -5.84660 108 -0.05182 -5.66943 109 -0.05103 -5.49226 110 -0.05019 -5.31510 111 -0.04931 -5.13793 112 -0.04838 -4.96076 113 -0.04739 -4.78360 114 -0.04633 -4.60643 115 -0.04522 -4.42927 116 -0.04403 -4.25210 117 -0.04277 -4.07494 118 -0.04143 -3.89778 119 -0.04001 -3.72061 120 -0.03849 -3.54344 121 -0.03689 -3.36627 122 -0.03518 -3.18911 123 -0.03338 -3.01194 124 -0.03148 -2.83477 125 -0.02947 -2.65760 126 -0.02736 -2.48043 127 -0.02516 -2.30326 128 -0.02288 -2.12609 129 -0.02051 -1.94892 130 -0.01808 -1.77175 131 -0.01561 -1.59458 132 -0.01312 -1.41741 133 -0.01067 -1.24024 134 -0.00830 -1.06307 135 -0.00608 -0.88590 136 -0.00408 -0.70873 137 -0.00239 -0.53155 138 -0.00110 -0.35438 139 -0.00028 -0.17722 140 0.00000 0.00000 141 -0.00028 0.17722 142 -0.00113 0.35438 143 -0.00250 0.53154 144 -0.00434 0.70872 145 -0.00658 0.88589 146 -0.00915 1.06307 147 -0.01195 1.24024 148 -0.01493 1.41742 149 -0.01802 1.59459 150 -0.02114 1.77177 151 -0.02424 1.94894 152 -0.02725 2.12611 153 -0.03012 2.30326 154 -0.03281 2.48040 155 -0.03526 2.65751 156 -0.03747 2.83457 157 -0.03942 3.01157 158 -0.04113 3.18853 159 -0.04264 3.36548 160 -0.04399 3.54247 161 -0.04521 3.71952 162 -0.04631 3.89663 163 -0.04732 4.07376 164 -0.04824 4.25092 165 -0.04908 4.42808 166 -0.04983 4.60524 167 -0.05051 4.78239 168 -0.05112 4.95954 169 -0.05165 5.13668 170 -0.05213 5.31380 171 -0.05254 5.49089 172 -0.05290 5.66796 173 -0.05322 5.84501 174 -0.05349 6.02202 175 -0.05373 6.19903 176 -0.05393 6.37605 177 -0.05412 6.55309 178 -0.05429 6.73015 179 -0.05444 6.90723 180 -0.05457 7.08432 181 -0.05469 7.26143 182 -0.05481 7.43853 183 -0.05491 7.61563 184 -0.05500 7.79274 185 -0.05508 7.96983 186 -0.05516 8.14693 187 -0.05524 8.32404 188 -0.05530 8.50115 189 -0.05536 8.67827 190 -0.05542 8.85539 191 -0.05548 9.03253 192 -0.05553 9.20968 193 -0.05558 9.38683 194 -0.05563 9.56399 195 -0.05568 9.74115 196 -0.05572 9.91832 197 -0.05577 10.09549 198 -0.05581 10.27267 199 -0.05585 10.44985 200 -0.05589 10.62703 201 -0.05593 10.80422 202 -0.05596 10.98140 203 -0.05600 11.15859 204 -0.05603 11.33578 205 -0.05607 11.51297 206 -0.05610 11.69016 207 -0.05613 11.86735 208 -0.05616 12.04454 209 -0.05619 12.22173 210 -0.05622 12.39892 211 -0.05624 12.57611 -------------------------------------------------------------------------- Total number of points: 210 Total number of gradient calculations: 211 Total number of Hessian calculations: 211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751576 0.862151 0.088013 2 1 0 -0.718235 0.710256 1.172588 3 6 0 0.239740 1.426695 -0.610709 4 1 0 0.173520 1.569635 -1.699782 5 6 0 1.488742 1.900057 0.003871 6 1 0 1.671333 2.976775 -0.107001 7 6 0 2.360653 1.113580 0.639433 8 1 0 3.290880 1.489417 1.076022 9 6 0 -1.980952 0.391207 -0.581868 10 6 0 2.157296 -0.342289 0.842948 11 8 0 -2.236351 0.317107 -1.762728 12 8 0 -2.885411 0.010848 0.385918 13 8 0 1.939596 -0.933486 1.872973 14 8 0 2.284201 -0.986010 -0.366905 15 6 0 2.077317 -2.424868 -0.376153 16 1 0 2.657785 -2.752062 -1.245222 17 1 0 2.439751 -2.879888 0.552761 18 1 0 1.006281 -2.605950 -0.509588 19 6 0 -4.157293 -0.518663 -0.074565 20 1 0 -4.027763 -1.588571 -0.263740 21 1 0 -4.823291 -0.331357 0.774467 22 1 0 -4.492425 0.000570 -0.979986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095667 0.000000 3 C 1.337771 2.147359 0.000000 4 H 2.133670 3.127982 1.100407 0.000000 5 C 2.470497 2.766275 1.470302 2.177481 0.000000 6 H 3.221825 3.533340 2.169315 2.600084 1.097703 7 C 3.170686 3.150631 2.481767 3.234727 1.335183 8 H 4.208453 4.085270 3.486898 4.174860 2.136782 9 C 1.477124 2.185031 2.450416 2.698180 3.828642 10 C 3.237613 3.079805 2.986544 3.749173 2.485786 11 O 2.434517 3.327961 2.947772 2.716665 4.416212 12 O 2.316617 2.409288 3.572738 4.017091 4.779989 13 O 3.694969 3.202576 3.824741 4.706296 3.424293 14 O 3.583098 3.776504 3.171814 3.572514 3.016557 15 C 4.361487 4.476908 4.273902 4.618711 4.381303 16 H 5.144297 5.406566 4.869451 5.005523 4.956723 17 H 4.939980 4.821430 4.973968 5.477956 4.904444 18 H 3.933816 4.098889 4.106097 4.421036 4.560757 19 C 3.678585 3.859113 4.837951 5.075260 6.142807 20 H 4.106479 4.277922 5.236774 5.448602 6.532532 21 H 4.298202 4.253814 5.535679 5.890993 6.739050 22 H 3.984582 4.402469 4.956166 4.975049 6.352195 6 7 8 9 10 6 H 0.000000 7 C 2.122221 0.000000 8 H 2.496941 1.094160 0.000000 9 C 4.499983 4.567595 5.634437 0.000000 10 C 3.486367 1.484024 2.166676 4.437703 0.000000 11 O 5.008519 5.247589 6.323219 1.210434 5.150582 12 O 5.459268 5.366700 6.388191 1.378162 5.075675 13 O 4.391174 2.426807 2.886444 4.811626 1.207418 14 O 4.018311 2.329558 3.036969 4.487144 1.376308 15 C 5.423561 3.692195 4.347778 4.943899 2.414484 16 H 5.923530 4.310846 4.876384 5.642522 3.227684 17 H 5.943589 3.995191 4.482080 5.615162 2.569707 18 H 5.636593 4.121829 4.950311 4.232225 2.877212 19 C 6.796471 6.757043 7.799457 2.412816 6.383336 20 H 7.303879 6.994941 8.051802 2.865338 6.405695 21 H 7.341720 7.329060 8.321414 3.231197 6.980932 22 H 6.900131 7.129234 8.186799 2.572662 6.903581 11 12 13 14 15 11 O 0.000000 12 O 2.265337 0.000000 13 O 5.676341 5.136515 0.000000 14 O 4.907324 5.318398 2.266840 0.000000 15 C 5.296107 5.580513 2.702175 1.453684 0.000000 16 H 5.800016 6.404788 3.680510 2.007472 1.095117 17 H 6.119493 6.061480 2.404494 2.111102 1.096031 18 H 4.541947 4.774393 3.056928 2.068246 1.094401 19 C 2.690432 1.452622 6.413816 6.465039 6.526479 20 H 3.014587 2.070064 6.372130 6.341499 6.163118 21 H 3.681049 2.005855 6.877929 7.228260 7.302404 22 H 2.408889 2.109097 7.098079 6.875454 7.029144 16 17 18 19 20 16 H 0.000000 17 H 1.815660 0.000000 18 H 1.813828 1.805122 0.000000 19 C 7.266622 7.034906 5.586458 0.000000 20 H 6.856644 6.645517 5.141702 1.094198 0.000000 21 H 8.118218 7.700386 6.387995 1.095213 1.814202 22 H 7.666344 7.661684 6.103358 1.096223 1.803965 21 22 21 H 0.000000 22 H 1.815972 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4361620 0.4778616 0.4309099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18675 -1.18175 -1.12587 -1.12241 -1.08374 Alpha occ. eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86898 -0.81462 Alpha occ. eigenvalues -- -0.75144 -0.70758 -0.67609 -0.64037 -0.63358 Alpha occ. eigenvalues -- -0.61889 -0.61443 -0.60770 -0.58508 -0.55462 Alpha occ. eigenvalues -- -0.53770 -0.53287 -0.52437 -0.52068 -0.49417 Alpha occ. eigenvalues -- -0.48099 -0.47444 -0.43519 -0.41975 -0.41819 Alpha occ. eigenvalues -- -0.41417 -0.40831 -0.39927 Alpha virt. eigenvalues -- -0.03013 -0.00285 0.02318 0.04392 0.04528 Alpha virt. eigenvalues -- 0.04826 0.10039 0.10764 0.12361 0.12616 Alpha virt. eigenvalues -- 0.13427 0.15830 0.16266 0.17072 0.17253 Alpha virt. eigenvalues -- 0.18126 0.18471 0.18954 0.19036 0.19085 Alpha virt. eigenvalues -- 0.19204 0.19314 0.20582 0.20615 0.20886 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18675 -1.18175 -1.12587 -1.12241 -1.08374 1 1 C 1S 0.01682 0.12032 0.03259 0.00594 0.34044 2 1PX 0.00847 -0.06524 0.02331 -0.04985 0.10054 3 1PY -0.00024 -0.02216 0.00866 -0.02406 0.05081 4 1PZ 0.00031 -0.06917 -0.01235 0.04144 -0.05464 5 2 H 1S 0.01090 0.02760 0.00843 0.02371 0.12771 6 3 C 1S 0.02042 0.05589 0.06489 -0.05272 0.45135 7 1PX 0.00572 -0.03942 0.01288 0.00726 0.03099 8 1PY -0.00584 -0.01855 -0.00495 0.00393 -0.01629 9 1PZ 0.00963 -0.00143 0.01294 0.00185 0.10231 10 4 H 1S 0.00504 0.02999 0.02294 -0.02569 0.15217 11 5 C 1S 0.03012 0.00406 0.07977 -0.02578 0.48037 12 1PX 0.00411 -0.00747 0.00469 0.00908 -0.02344 13 1PY -0.02748 -0.00277 -0.02966 0.00381 -0.10778 14 1PZ 0.01345 -0.00268 -0.00164 0.00304 0.01924 15 6 H 1S 0.00369 0.00104 0.02337 -0.00934 0.16478 16 7 C 1S 0.11027 -0.00121 0.08133 -0.01008 0.38759 17 1PX -0.01829 -0.00164 -0.01762 0.00646 -0.11798 18 1PY -0.08999 0.00020 -0.02193 -0.00670 0.04351 19 1PZ 0.02792 -0.00092 -0.04816 -0.00115 -0.06916 20 8 H 1S 0.03776 -0.00104 0.01825 -0.00338 0.12270 21 9 C 1S 0.00624 0.50313 -0.00649 0.06976 0.07949 22 1PX 0.00248 -0.10902 0.03063 -0.15043 0.08901 23 1PY 0.00048 -0.03697 0.01291 -0.06834 0.03452 24 1PZ -0.00011 -0.24413 -0.03879 0.32209 0.10064 25 10 C 1S 0.50180 -0.00428 0.09440 0.00866 0.11333 26 1PX -0.04927 -0.00030 0.04735 0.00754 -0.00495 27 1PY -0.18312 0.00211 -0.03626 -0.01456 0.16789 28 1PZ 0.19935 -0.00312 -0.36040 -0.04987 -0.03037 29 11 O 1S 0.00357 0.64367 0.03714 -0.33489 -0.12217 30 1PX 0.00118 0.05769 0.01211 -0.07269 0.01899 31 1PY 0.00029 0.01592 0.00462 -0.02761 0.00854 32 1PZ 0.00254 0.33263 0.00650 -0.06296 -0.01407 33 12 O 1S 0.00126 0.25706 -0.10888 0.75458 0.03339 34 1PX 0.00148 0.02984 0.00570 -0.02061 0.05085 35 1PY 0.00048 0.01416 0.00227 -0.00892 0.02059 36 1PZ -0.00087 -0.16028 0.02484 -0.16419 -0.00142 37 13 O 1S 0.65166 -0.00717 -0.34565 -0.04553 -0.07279 38 1PX 0.06137 -0.00091 -0.01521 -0.00174 -0.00609 39 1PY 0.15233 -0.00159 -0.08436 -0.01379 0.03942 40 1PZ -0.29686 0.00292 0.03507 0.00416 0.00621 41 14 O 1S 0.24666 -0.00091 0.74594 0.11561 -0.14428 42 1PX -0.02894 -0.00015 -0.03781 -0.00537 0.00399 43 1PY -0.01455 0.00029 -0.05464 -0.01379 0.11769 44 1PZ 0.15827 -0.00120 0.14960 0.02185 0.00587 45 15 C 1S 0.09683 -0.00038 0.23205 0.03965 -0.12917 46 1PX 0.00398 -0.00021 0.01989 0.00343 -0.00976 47 1PY 0.06534 -0.00033 0.16556 0.02658 -0.05003 48 1PZ 0.03748 -0.00035 0.01833 0.00290 -0.00236 49 16 H 1S 0.02385 -0.00006 0.07959 0.01383 -0.05085 50 17 H 1S 0.05448 -0.00035 0.08295 0.01441 -0.05076 51 18 H 1S 0.03732 0.00022 0.08318 0.01419 -0.04756 52 19 C 1S -0.00016 0.10144 -0.03766 0.24586 -0.03258 53 1PX 0.00018 0.07041 -0.02308 0.15548 -0.00206 54 1PY 0.00005 0.03064 -0.00963 0.06445 -0.00127 55 1PZ -0.00018 -0.01435 -0.00532 0.03791 -0.00007 56 20 H 1S -0.00002 0.03959 -0.01356 0.08823 -0.01324 57 21 H 1S -0.00014 0.02520 -0.01302 0.08519 -0.01327 58 22 H 1S 0.00004 0.05587 -0.01384 0.08831 -0.01496 6 7 8 9 10 O O O O O Eigenvalues -- -1.02281 -0.96599 -0.93559 -0.86898 -0.81462 1 1 C 1S 0.44770 -0.03214 -0.17692 0.22985 0.03910 2 1PX -0.02864 0.16279 -0.10067 -0.12109 -0.21630 3 1PY 0.00689 0.08205 -0.05393 -0.06903 -0.09896 4 1PZ -0.07531 -0.02666 0.05835 -0.00024 0.04231 5 2 H 1S 0.15933 -0.03031 -0.04517 0.10403 0.04107 6 3 C 1S 0.24966 0.24687 -0.19125 -0.19659 -0.23119 7 1PX -0.18230 0.06072 0.11929 -0.17535 0.04714 8 1PY -0.06725 0.03995 0.05137 -0.11392 0.03096 9 1PZ 0.02999 0.01970 -0.00451 0.02961 0.02674 10 4 H 1S 0.09659 0.10009 -0.08172 -0.10485 -0.11691 11 5 C 1S -0.19846 0.20946 0.21706 -0.24356 0.21791 12 1PX -0.15393 -0.08910 0.13846 0.13883 0.16674 13 1PY 0.05364 0.02790 0.00011 -0.08582 0.09066 14 1PZ -0.07513 -0.04956 0.07372 0.11862 0.07722 15 6 H 1S -0.07156 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0.000000 0.843030 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852226 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.180795 0.000000 0.000000 0.000000 20 H 0.000000 0.854327 0.000000 0.000000 21 H 0.000000 0.000000 0.843309 0.000000 22 H 0.000000 0.000000 0.000000 0.843612 Mulliken charges: 1 1 C -0.320410 2 H 0.206028 3 C -0.030952 4 H 0.176977 5 C -0.071295 6 H 0.167186 7 C -0.281959 8 H 0.194125 9 C 0.634965 10 C 0.633160 11 O -0.515293 12 O -0.425796 13 O -0.499022 14 O -0.424464 15 C -0.183297 16 H 0.157346 17 H 0.156970 18 H 0.147774 19 C -0.180795 20 H 0.145673 21 H 0.156691 22 H 0.156388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.114382 3 C 0.146026 5 C 0.095891 7 C -0.087834 9 C 0.634965 10 C 0.633160 11 O -0.515293 12 O -0.425796 13 O -0.499022 14 O -0.424464 15 C 0.278794 19 C 0.277956 APT charges: 1 1 C -0.320410 2 H 0.206028 3 C -0.030952 4 H 0.176977 5 C -0.071295 6 H 0.167186 7 C -0.281959 8 H 0.194125 9 C 0.634965 10 C 0.633160 11 O -0.515293 12 O -0.425796 13 O -0.499022 14 O -0.424464 15 C -0.183297 16 H 0.157346 17 H 0.156970 18 H 0.147774 19 C -0.180795 20 H 0.145673 21 H 0.156691 22 H 0.156388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.114382 3 C 0.146026 5 C 0.095891 7 C -0.087834 9 C 0.634965 10 C 0.633160 11 O -0.515293 12 O -0.425796 13 O -0.499022 14 O -0.424464 15 C 0.278794 19 C 0.277956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4456 Y= 0.8162 Z= -0.4768 Tot= 1.0450 N-N= 4.079005777172D+02 E-N=-7.314715860302D+02 KE=-3.926068592045D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186748 -0.971892 2 O -1.181755 -0.971919 3 O -1.125874 -0.918847 4 O -1.122414 -0.912351 5 O -1.083742 -1.054012 6 O -1.022812 -0.973645 7 O -0.965991 -0.905520 8 O -0.935594 -0.896574 9 O -0.868975 -0.834819 10 O -0.814621 -0.741180 11 O -0.751441 -0.658457 12 O -0.707576 -0.662996 13 O -0.676094 -0.578158 14 O -0.640368 -0.549702 15 O -0.633575 -0.514682 16 O -0.618891 -0.494508 17 O -0.614433 -0.504895 18 O -0.607695 -0.501341 19 O -0.585076 -0.523564 20 O -0.554617 -0.493197 21 O -0.537698 -0.482217 22 O -0.532872 -0.462089 23 O -0.524366 -0.441684 24 O -0.520677 -0.476086 25 O -0.494174 -0.448927 26 O -0.480988 -0.390789 27 O -0.474438 -0.389109 28 O -0.435187 -0.413564 29 O -0.419750 -0.279542 30 O -0.418188 -0.285692 31 O -0.414166 -0.278105 32 O -0.408315 -0.258617 33 O -0.399271 -0.361663 34 V -0.030128 -0.288434 35 V -0.002851 -0.262611 36 V 0.023181 -0.206954 37 V 0.043918 -0.197262 38 V 0.045277 -0.194760 39 V 0.048257 -0.213526 40 V 0.100393 -0.183895 41 V 0.107645 -0.170534 42 V 0.123608 -0.122241 43 V 0.126157 -0.107620 44 V 0.134274 -0.167816 45 V 0.158298 -0.118719 46 V 0.162657 -0.125809 47 V 0.170719 -0.179898 48 V 0.172529 -0.154681 49 V 0.181261 -0.221911 50 V 0.184705 -0.240026 51 V 0.189543 -0.249012 52 V 0.190357 -0.241865 53 V 0.190849 -0.248138 54 V 0.192036 -0.235750 55 V 0.193142 -0.229929 56 V 0.205820 -0.265720 57 V 0.206152 -0.268074 58 V 0.208862 -0.242864 Total kinetic energy from orbitals=-3.926068592045D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.612 9.589 47.242 -1.704 -10.055 72.903 This type of calculation cannot be archived. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 10 minutes 19.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:31:45 2018.