Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9168. 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 01-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\ Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50735 1.07171 0.90659 H 1.79088 1.3634 1.92395 C 1.6731 1.98963 -0.16927 H 2.48718 2.68211 -0.29055 C 0.49617 1.86597 -0.89478 H 0.30753 2.03454 -1.94185 C -0.40926 1.30789 0.0504 H -0.66574 1.81789 0.98607 C 1.39807 -0.39919 0.75105 O 0.96141 -1.19285 1.55474 O 1.94439 -0.7914 -0.44897 C -1.40402 0.29407 -0.38242 O -1.39659 -0.4384 -1.34428 O -2.43156 0.28562 0.5352 C -3.47981 -0.70158 0.34113 H -3.77636 -0.74457 -0.71226 H -3.10507 -1.67218 0.68205 H -4.28584 -0.32771 0.98098 C 1.78002 -2.19075 -0.81254 H 1.90059 -2.83811 0.06265 H 0.78253 -2.30143 -1.25482 H 2.57342 -2.34428 -1.55058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507353 1.071706 0.906588 2 1 0 1.790879 1.363403 1.923945 3 6 0 1.673098 1.989631 -0.169274 4 1 0 2.487182 2.682108 -0.290545 5 6 0 0.496170 1.865973 -0.894777 6 1 0 0.307532 2.034537 -1.941851 7 6 0 -0.409259 1.307891 0.050397 8 1 0 -0.665744 1.817886 0.986074 9 6 0 1.398068 -0.399192 0.751050 10 8 0 0.961408 -1.192845 1.554735 11 8 0 1.944388 -0.791398 -0.448965 12 6 0 -1.404021 0.294068 -0.382420 13 8 0 -1.396588 -0.438395 -1.344284 14 8 0 -2.431558 0.285621 0.535196 15 6 0 -3.479814 -0.701581 0.341130 16 1 0 -3.776356 -0.744572 -0.712257 17 1 0 -3.105066 -1.672175 0.682052 18 1 0 -4.285842 -0.327706 0.980977 19 6 0 1.780017 -2.190751 -0.812544 20 1 0 1.900592 -2.838106 0.062645 21 1 0 0.782533 -2.301427 -1.254815 22 1 0 2.573420 -2.344284 -1.550576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095668 0.000000 3 C 1.423916 2.188058 0.000000 4 H 2.233067 2.669792 1.075623 0.000000 5 C 2.213203 3.142299 1.388094 2.235017 0.000000 6 H 3.237317 4.194653 2.238038 2.810166 1.077201 7 C 2.112403 2.890306 2.202098 3.223986 1.422888 8 H 2.299011 2.668549 2.614289 3.509641 2.211325 9 C 1.483131 2.153305 2.574706 3.430087 2.941622 10 O 2.417921 2.712700 3.688748 4.555031 3.946254 11 O 2.345140 3.208962 2.808193 3.519228 3.059037 12 C 3.277554 4.082914 3.519805 4.566469 2.518754 13 O 3.972367 4.907927 4.086433 5.092305 3.015742 14 O 4.033718 4.573753 4.499792 5.533444 3.621316 15 C 5.323169 5.877896 5.835721 6.888643 4.891651 16 H 5.816967 6.510547 6.121049 7.152055 5.010263 17 H 5.371565 5.892988 6.079838 7.153947 5.289025 18 H 5.960285 6.377741 6.496314 7.519947 5.585546 19 C 3.697754 4.485588 4.230936 4.951497 4.255824 20 H 4.019143 4.596646 4.838655 5.562517 5.001741 21 H 4.071247 4.955023 4.514940 5.354556 4.192714 22 H 4.340869 5.141168 4.636960 5.182638 4.740391 6 7 8 9 10 6 H 0.000000 7 C 2.238494 0.000000 8 H 3.093048 1.096071 0.000000 9 C 3.789990 2.582920 3.038090 0.000000 10 O 4.803089 3.224196 3.469222 1.210978 0.000000 11 O 3.590810 3.193122 3.959860 1.375619 2.267647 12 C 2.896631 1.484830 2.177120 3.101140 3.399814 13 O 3.062108 2.443250 3.324982 3.493145 3.812303 14 O 4.086206 2.317274 2.381014 3.896357 3.838950 15 C 5.200224 3.681143 3.831795 4.904407 4.630187 16 H 5.090529 4.016415 4.373377 5.388434 5.271301 17 H 5.680705 4.067820 4.268870 4.680113 4.186591 18 H 5.934829 4.309182 4.208171 5.689008 5.348953 19 C 4.614824 4.216408 5.028513 2.408401 2.696284 20 H 5.504407 4.746035 5.396023 2.583551 2.411490 21 H 4.415680 4.018846 4.907935 2.832115 3.025644 22 H 4.945849 4.979746 5.852387 3.234551 3.683389 11 12 13 14 15 11 O 0.000000 12 C 3.520583 0.000000 13 O 3.476827 1.209024 0.000000 14 O 4.612748 1.377651 2.264466 0.000000 15 C 5.482179 2.413246 2.692530 1.452952 0.000000 16 H 5.726991 2.610659 2.481229 2.103787 1.095176 17 H 5.248995 2.809407 2.923551 2.075607 1.094859 18 H 6.409018 3.248130 3.710375 2.003312 1.094928 19 C 1.455128 4.061703 3.666649 5.068154 5.586986 20 H 2.110137 4.574829 4.313868 5.361763 5.795780 21 H 2.068693 3.504096 2.868355 4.497481 4.824329 22 H 2.005164 4.913810 4.408620 6.026330 6.551234 16 17 18 19 20 16 H 0.000000 17 H 1.804210 0.000000 18 H 1.816699 1.814162 0.000000 19 C 5.742366 5.134859 6.594111 0.000000 20 H 6.100090 5.176840 6.739244 1.095245 0.000000 21 H 4.847849 4.388717 5.880711 1.096735 1.809359 22 H 6.601630 6.138531 7.584512 1.094419 1.816326 21 22 21 H 0.000000 22 H 1.815651 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836698 0.7342275 0.6108275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.848484355584 2.025230834970 1.713203035361 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 3.384270847136 2.576458278755 3.635729144735 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 3.161697013479 3.759857695499 -0.319881501418 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 4.700092822643 5.068449578822 -0.549050479279 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 0.937625415354 3.526177941359 -1.690883480005 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 0.581151257099 3.844717737223 -3.669566580870 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 -0.773387427419 2.471555801666 0.095236527919 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 -1.258073834612 3.435306680807 1.863409806759 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 2.641965635151 -0.754363554439 1.419278812104 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 O10 Shell 10 SP 6 bf 25 - 28 1.816797821965 -2.254150368982 2.938023359212 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 3.674360816069 -1.495525482113 -0.848420893251 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 C12 Shell 12 SP 6 bf 33 - 36 -2.653215174820 0.555707984445 -0.722669067738 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 O13 Shell 13 SP 6 bf 37 - 40 -2.639168840474 -0.828446488026 -2.540328604820 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 -4.594978696227 0.539745467801 1.011373867416 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 -6.575895453381 -1.325795950036 0.644642275711 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 -7.136278620279 -1.407037166215 -1.345970666231 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 -5.867724364535 -3.159952796258 1.288891488387 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 -8.099067628819 -0.619274592103 1.853777872660 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 3.363744641881 -4.139919415345 -1.535485630919 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 3.591598370353 -5.363243076100 0.118381893595 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 1.478773059945 -4.349066744829 -2.371256697437 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 4.863059024891 -4.430054737706 -2.930163988225 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 428.8238546549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150584709635 A.U. after 17 cycles NFock= 16 Conv=0.76D-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=7.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.35D-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=7.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.09D-08 Max=9.71D-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 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96273 -0.90416 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52485 -0.51035 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41773 -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 -- 0.13171 0.14280 0.15948 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18558 0.18735 0.19211 0.19380 0.19807 Alpha virt. eigenvalues -- 0.19881 0.19912 0.20419 0.20811 0.21369 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17957 -1.13065 -1.12291 -1.11286 1 1 C 1S 0.08730 0.11397 0.28250 0.07315 -0.24249 2 1PX -0.01654 -0.01276 -0.02010 -0.00609 0.04148 3 1PY -0.04256 -0.08433 0.03926 0.00722 -0.05235 4 1PZ -0.01372 0.00176 -0.12921 -0.03154 0.05562 5 2 H 1S 0.02910 0.04395 0.07440 0.01982 -0.08671 6 3 C 1S 0.04744 0.03231 0.33937 0.07771 -0.28416 7 1PX -0.02377 -0.01136 -0.11004 -0.02355 0.10264 8 1PY -0.02227 -0.02038 -0.07943 -0.01967 0.04980 9 1PZ 0.00504 0.00986 0.02084 0.00972 -0.01711 10 4 H 1S 0.00923 0.00646 0.09471 0.02173 -0.08060 11 5 C 1S 0.07464 0.01808 0.32946 0.06217 -0.29364 12 1PX -0.01667 0.01410 0.04239 0.01070 -0.02646 13 1PY -0.02791 -0.00208 -0.04078 -0.00462 0.02881 14 1PZ 0.02464 0.01607 0.12120 0.03391 -0.10939 15 6 H 1S 0.02566 -0.00020 0.09188 0.01255 -0.08220 16 7 C 1S 0.13391 -0.00210 0.25121 0.10211 -0.25857 17 1PX -0.02595 0.04411 0.11580 -0.02082 -0.08033 18 1PY -0.05968 0.02179 0.03837 -0.00062 -0.03241 19 1PZ -0.04214 0.02502 -0.04608 0.02510 0.02723 20 8 H 1S 0.03899 0.00867 0.09174 0.06018 -0.10652 21 9 C 1S 0.24479 0.45034 0.08895 0.03018 -0.00242 22 1PX -0.03885 -0.06872 0.10809 0.03705 0.10733 23 1PY -0.08193 -0.18797 0.14273 0.03626 -0.11317 24 1PZ 0.04796 0.12056 -0.24793 -0.08277 -0.21801 25 10 O 1S 0.27545 0.56594 -0.33262 -0.10385 -0.15871 26 1PX 0.05386 0.11145 -0.02784 -0.00764 0.00181 27 1PY 0.09574 0.18626 -0.06356 -0.02079 -0.07904 28 1PZ -0.10605 -0.20593 0.03684 0.00921 -0.00852 29 11 O 1S 0.13077 0.22930 0.42548 0.16086 0.61389 30 1PX -0.04123 -0.06932 -0.05788 -0.01954 -0.05975 31 1PY -0.01486 -0.03835 0.00996 -0.00463 -0.13560 32 1PZ 0.06747 0.12300 0.08215 0.02902 0.06406 33 12 C 1S 0.44899 -0.21965 0.00064 0.08823 -0.04993 34 1PX -0.03455 0.03979 0.11541 -0.17610 -0.04377 35 1PY -0.15862 0.09394 0.04699 0.10094 -0.07150 36 1PZ -0.16995 0.09885 -0.04189 0.29509 -0.05281 37 13 O 1S 0.57109 -0.30942 0.00715 -0.34982 0.08536 38 1PX -0.01088 0.01217 0.03204 -0.04513 -0.01164 39 1PY 0.17657 -0.09173 0.01518 -0.06736 -0.00090 40 1PZ 0.24169 -0.12574 -0.00814 -0.04532 0.01228 41 14 O 1S 0.21617 -0.12327 -0.24511 0.72501 -0.01610 42 1PX 0.05649 -0.02222 0.01524 0.02893 -0.03097 43 1PY -0.05582 0.03414 0.05161 -0.08812 -0.01974 44 1PZ -0.11787 0.06429 0.04775 -0.12533 0.00285 45 15 C 1S 0.08360 -0.05167 -0.09992 0.22515 0.02151 46 1PX 0.05615 -0.03213 -0.04834 0.12461 0.00264 47 1PY 0.02847 -0.01758 -0.03918 0.10418 0.00224 48 1PZ -0.01958 0.01043 -0.00093 0.00846 -0.00051 49 16 H 1S 0.04495 -0.02681 -0.03840 0.08049 0.00961 50 17 H 1S 0.03486 -0.02086 -0.03667 0.08072 0.00852 51 18 H 1S 0.01968 -0.01312 -0.03437 0.07746 0.00836 52 19 C 1S 0.04644 0.08647 0.09109 0.03890 0.24147 53 1PX -0.00573 -0.00763 0.00269 0.00234 0.01102 54 1PY 0.02847 0.05167 0.07960 0.03152 0.14187 55 1PZ 0.02310 0.04451 0.02612 0.01111 0.05114 56 20 H 1S 0.02502 0.04782 0.02871 0.01306 0.08967 57 21 H 1S 0.02066 0.03286 0.03308 0.01226 0.08688 58 22 H 1S 0.01112 0.02105 0.02951 0.01297 0.08592 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 0.25603 -0.16866 0.33515 0.25294 0.09657 2 1PX 0.05465 -0.02534 0.07110 -0.02912 0.08261 3 1PY -0.03355 0.16991 0.05623 -0.13946 0.26077 4 1PZ -0.03016 -0.04084 0.01268 0.10990 -0.02383 5 2 H 1S 0.10179 -0.07320 0.17417 0.14350 0.08556 6 3 C 1S 0.16150 0.18176 0.21428 -0.26493 0.28305 7 1PX 0.03683 -0.08621 0.09092 0.04076 0.16073 8 1PY -0.04709 0.05476 -0.03813 -0.08615 0.04270 9 1PZ 0.05873 -0.08228 0.12973 0.14516 0.14152 10 4 H 1S 0.06895 0.07278 0.11405 -0.14351 0.20792 11 5 C 1S -0.08537 0.27128 -0.20973 -0.23111 -0.26909 12 1PX 0.13053 0.04558 0.14878 -0.16513 0.11919 13 1PY 0.03322 0.02695 0.04000 -0.08300 0.02945 14 1PZ -0.00553 0.02978 0.01668 0.04003 0.07898 15 6 H 1S -0.04500 0.10742 -0.11358 -0.11805 -0.17652 16 7 C 1S -0.34737 0.02048 -0.27764 0.24084 -0.02143 17 1PX 0.14172 0.10570 0.01601 -0.08925 -0.15425 18 1PY 0.05576 0.09874 -0.02310 -0.08905 -0.10533 19 1PZ 0.04247 -0.06533 0.10472 0.06012 0.10745 20 8 H 1S -0.13929 -0.00920 -0.08094 0.12656 0.03263 21 9 C 1S 0.16699 -0.27286 0.01925 0.14740 -0.24264 22 1PX 0.05689 -0.08408 -0.00682 -0.01351 -0.01430 23 1PY 0.12111 -0.15095 0.12387 0.19368 -0.08038 24 1PZ -0.03467 0.10364 0.09094 0.05044 0.04311 25 10 O 1S -0.08212 0.16913 -0.04528 -0.17367 0.22763 26 1PX 0.01745 -0.02387 0.00171 0.00455 -0.04690 27 1PY 0.04014 -0.06224 0.03011 0.07951 -0.09353 28 1PZ -0.00577 0.02325 0.02510 -0.00159 0.09398 29 11 O 1S -0.01051 -0.06025 -0.15214 -0.17119 0.20443 30 1PX -0.01358 0.03799 0.02278 -0.01165 0.08020 31 1PY 0.14601 -0.27593 -0.13215 -0.05815 -0.05715 32 1PZ 0.09842 -0.20388 -0.09476 -0.02082 -0.14862 33 12 C 1S -0.30896 -0.13909 -0.04988 0.13266 0.22201 34 1PX -0.07047 0.01849 -0.13561 0.13818 -0.00853 35 1PY -0.18419 -0.03871 -0.09765 0.09483 0.03612 36 1PZ -0.15433 -0.08248 0.02570 0.02703 0.07746 37 13 O 1S 0.17504 0.05134 0.08532 -0.11219 -0.16478 38 1PX -0.03357 0.00070 -0.03507 0.03918 -0.02496 39 1PY -0.05742 -0.02233 -0.03465 0.03835 0.05926 40 1PZ -0.03916 -0.03237 0.00565 0.03069 0.11022 41 14 O 1S 0.00857 -0.03070 0.16106 -0.21139 -0.22791 42 1PX -0.29342 -0.18702 0.12186 -0.03214 0.16035 43 1PY -0.17154 -0.10042 0.06614 -0.03856 0.00832 44 1PZ 0.06459 0.04598 -0.02786 0.00025 -0.12044 45 15 C 1S 0.38426 0.28150 -0.34189 0.30403 0.16413 46 1PX 0.01690 -0.00523 0.05864 -0.07962 -0.08930 47 1PY 0.03483 0.01188 0.03790 -0.07138 -0.12595 48 1PZ 0.02291 0.01637 -0.00762 -0.00595 -0.06003 49 16 H 1S 0.15684 0.11764 -0.15797 0.15265 0.12443 50 17 H 1S 0.16023 0.12126 -0.16231 0.15674 0.11207 51 18 H 1S 0.17595 0.13416 -0.17351 0.15636 0.07177 52 19 C 1S -0.18998 0.42500 0.35817 0.28327 -0.15469 53 1PX -0.00836 0.01651 0.00660 -0.00646 0.04040 54 1PY -0.02353 0.01577 -0.05406 -0.07882 0.13645 55 1PZ 0.00352 -0.02049 -0.03377 -0.03131 0.00131 56 20 H 1S -0.07667 0.17765 0.16271 0.13674 -0.11159 57 21 H 1S -0.07844 0.18295 0.16678 0.14214 -0.10127 58 22 H 1S -0.08642 0.20112 0.18111 0.14487 -0.06877 11 12 13 14 15 O O O O O Eigenvalues -- -0.75818 -0.70558 -0.66478 -0.64269 -0.63544 1 1 C 1S -0.16761 0.18387 0.03710 -0.01897 -0.13074 2 1PX 0.05876 0.04361 0.14969 0.09903 -0.13788 3 1PY -0.10192 -0.14161 0.01925 0.00339 -0.22885 4 1PZ -0.11523 0.21113 0.05799 0.27084 -0.07204 5 2 H 1S -0.14779 0.19077 0.08061 0.17115 -0.17025 6 3 C 1S 0.17913 -0.16820 0.09876 0.04681 0.10786 7 1PX 0.05786 -0.08571 0.24659 0.16635 0.02740 8 1PY 0.07826 -0.05226 0.07579 0.25573 0.12027 9 1PZ -0.18159 -0.07441 0.00924 -0.07175 -0.21193 10 4 H 1S 0.15201 -0.13523 0.19876 0.21664 0.13553 11 5 C 1S 0.10760 0.26543 -0.02121 0.06211 -0.04820 12 1PX 0.17335 -0.04876 -0.05332 -0.05695 0.20545 13 1PY 0.06576 0.02154 -0.03119 0.17171 0.03871 14 1PZ -0.15337 -0.26073 -0.19634 -0.16150 0.00145 15 6 H 1S 0.12371 0.28794 0.11229 0.15789 -0.04509 16 7 C 1S -0.23229 -0.20566 -0.01612 0.08770 0.00746 17 1PX -0.08298 0.05391 -0.16672 -0.18807 -0.05138 18 1PY -0.12450 -0.02581 -0.23319 0.15386 -0.13553 19 1PZ -0.10406 -0.19392 -0.22614 0.12409 0.14871 20 8 H 1S -0.18803 -0.20485 -0.16595 0.19095 0.05007 21 9 C 1S 0.19593 -0.03575 -0.00626 0.05742 0.12880 22 1PX 0.05164 0.00255 0.05985 0.15091 -0.25461 23 1PY -0.06012 0.21529 -0.00568 -0.08062 0.16243 24 1PZ -0.10631 0.20366 0.02064 0.14326 0.12742 25 10 O 1S -0.17013 0.04454 0.01198 -0.18013 -0.19526 26 1PX 0.07013 -0.01363 0.03987 0.21710 -0.10985 27 1PY 0.02712 0.11366 -0.01347 0.10730 0.33649 28 1PZ -0.13977 0.16662 0.02481 -0.05013 -0.09446 29 11 O 1S -0.22235 0.17736 0.00145 -0.01920 0.06213 30 1PX -0.10512 0.15969 0.03745 0.14300 -0.07151 31 1PY 0.09052 -0.07849 0.00477 -0.14696 -0.09163 32 1PZ 0.24106 -0.27257 0.01901 0.10611 -0.31845 33 12 C 1S 0.21523 0.07694 0.12049 -0.08417 0.00166 34 1PX -0.08568 -0.11986 0.34290 -0.09758 0.15357 35 1PY -0.01504 -0.04200 0.16707 0.16452 -0.06049 36 1PZ 0.05868 -0.01862 -0.14440 0.04294 0.12503 37 13 O 1S -0.23137 -0.15888 -0.13455 0.25215 0.08257 38 1PX -0.05174 -0.07357 0.25955 -0.08573 0.13450 39 1PY 0.07763 0.07192 0.23013 -0.08689 -0.13359 40 1PZ 0.15033 0.09927 0.02382 -0.26574 0.00788 41 14 O 1S -0.19337 -0.08381 0.14812 0.03027 0.03944 42 1PX 0.19676 0.08379 -0.29919 0.07929 0.10024 43 1PY -0.00655 -0.02833 0.01150 0.23267 -0.04236 44 1PZ -0.18694 -0.15827 0.25895 -0.00946 0.18765 45 15 C 1S 0.09246 0.00465 -0.03024 0.05016 0.01965 46 1PX -0.06058 0.00450 0.01758 -0.16069 -0.00002 47 1PY -0.12526 -0.04709 0.20164 -0.05096 -0.08291 48 1PZ -0.08983 -0.08029 0.21091 -0.04804 0.12199 49 16 H 1S 0.10471 0.04830 -0.15399 0.08806 -0.06321 50 17 H 1S 0.07977 0.01238 -0.08215 0.01183 0.08211 51 18 H 1S 0.01585 -0.03808 0.09606 0.07399 0.03902 52 19 C 1S 0.11970 -0.04206 0.00259 -0.02489 -0.03294 53 1PX -0.05902 0.09844 0.01509 0.09961 -0.01270 54 1PY -0.17412 0.15671 -0.01200 0.03634 0.21260 55 1PZ 0.03242 -0.08407 0.00484 0.09323 -0.16408 56 20 H 1S 0.12640 -0.11162 0.00974 0.02574 -0.18692 57 21 H 1S 0.08870 -0.06415 -0.00650 -0.09622 0.02128 58 22 H 1S 0.03545 0.04246 0.00736 -0.01157 0.02902 16 17 18 19 20 O O O O O Eigenvalues -- -0.61610 -0.60976 -0.60113 -0.58029 -0.55330 1 1 C 1S 0.01462 -0.06853 -0.11917 0.04090 0.03530 2 1PX 0.04603 -0.04474 -0.01780 0.00083 -0.10594 3 1PY -0.13824 -0.12846 -0.16100 0.08817 -0.04108 4 1PZ -0.11754 -0.16881 -0.09401 -0.18836 0.20210 5 2 H 1S -0.07849 -0.16980 -0.15071 -0.08630 0.12692 6 3 C 1S -0.00608 0.05633 0.04625 -0.00229 -0.03929 7 1PX 0.04552 0.00503 -0.03511 -0.20575 -0.28818 8 1PY -0.08081 -0.01935 0.03543 -0.27218 0.04371 9 1PZ -0.06651 -0.04620 -0.11797 0.07481 -0.18978 10 4 H 1S -0.00893 0.02713 0.03065 -0.23710 -0.14451 11 5 C 1S 0.02105 -0.07554 -0.04850 0.00135 0.03871 12 1PX 0.05272 0.05166 0.08637 0.10114 0.31642 13 1PY -0.01483 -0.02573 0.00245 -0.13239 0.18526 14 1PZ -0.14739 0.11644 0.17901 0.10012 -0.01515 15 6 H 1S 0.09746 -0.12236 -0.15331 -0.09485 0.01370 16 7 C 1S -0.02301 0.00160 0.06609 -0.13003 -0.08431 17 1PX -0.09592 -0.02441 0.02541 0.06110 -0.05904 18 1PY -0.09390 0.02858 0.05229 -0.18470 0.03821 19 1PZ 0.01667 -0.02652 0.07381 -0.18844 0.33129 20 8 H 1S -0.01375 -0.00934 0.07509 -0.24018 0.17963 21 9 C 1S -0.05183 0.05820 0.04625 -0.00336 -0.04124 22 1PX 0.08960 -0.07720 0.26594 0.03893 0.01665 23 1PY 0.19245 0.11606 0.07514 -0.09661 0.03646 24 1PZ -0.10182 0.02807 0.17366 0.07897 -0.03596 25 10 O 1S 0.32045 -0.00170 0.00226 -0.10864 0.07257 26 1PX -0.12657 -0.06502 0.25413 0.13991 -0.05692 27 1PY -0.18494 0.11403 0.06905 0.03015 -0.10264 28 1PZ 0.28832 0.02278 0.17371 -0.10537 0.09575 29 11 O 1S 0.10103 0.04597 0.07427 -0.07113 0.00029 30 1PX 0.07782 -0.00099 0.46767 0.12681 -0.03966 31 1PY 0.38509 0.08179 0.07638 -0.26940 -0.01957 32 1PZ -0.01818 -0.14417 0.08534 0.05279 0.07345 33 12 C 1S -0.03682 0.01288 0.02016 0.02909 0.06311 34 1PX 0.04791 -0.16253 0.02597 0.04958 -0.00862 35 1PY 0.08830 0.24759 -0.08847 0.09172 -0.12305 36 1PZ 0.13770 -0.20870 -0.02965 0.06124 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0.00124 54 1PY -0.26578 0.01203 0.35275 0.09932 -0.02177 55 1PZ -0.10828 0.00490 0.17998 0.03215 -0.01324 56 20 H 1S 0.01955 -0.00399 -0.05869 0.00669 0.00492 57 21 H 1S -0.00587 -0.00510 0.03046 0.00402 -0.00378 58 22 H 1S -0.02146 0.00477 0.14783 0.00880 -0.01469 46 47 48 49 50 V V V V V Eigenvalues -- 0.15948 0.16828 0.17533 0.18558 0.18735 1 1 C 1S 0.03577 0.03324 -0.31777 -0.33944 -0.01736 2 1PX 0.01636 -0.03312 -0.05743 -0.13882 -0.00576 3 1PY 0.07599 0.13835 -0.11724 -0.08666 -0.05891 4 1PZ -0.02268 0.11904 0.09046 -0.46581 0.12614 5 2 H 1S -0.02659 -0.16235 0.22368 0.68027 -0.08281 6 3 C 1S -0.12468 -0.24661 0.37993 -0.16729 0.20469 7 1PX 0.04935 0.21767 -0.12990 0.09368 -0.04145 8 1PY 0.03559 -0.03185 -0.09606 -0.00437 -0.02780 9 1PZ -0.00562 0.13444 0.02794 0.14158 0.00347 10 4 H 1S 0.05027 0.08751 -0.16424 0.08122 -0.11398 11 5 C 1S 0.08436 0.36341 -0.36124 0.17427 0.03713 12 1PX 0.03456 0.11777 -0.10534 0.10637 -0.14085 13 1PY -0.06953 -0.00251 0.00186 0.02848 0.06463 14 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0.05383 -0.01570 -0.02999 53 1PX 0.00985 0.01223 0.56354 -0.25783 -0.16158 54 1PY -0.00081 -0.00253 0.04064 -0.02666 0.27024 55 1PZ 0.00433 0.00934 -0.15696 0.03861 -0.56367 56 20 H 1S -0.00290 -0.00696 0.04586 -0.00350 0.64198 57 21 H 1S 0.01237 0.01750 0.42152 -0.21127 -0.33115 58 22 H 1S -0.00188 0.00096 -0.52788 0.21218 -0.19542 56 57 58 V V V Eigenvalues -- 0.20419 0.20811 0.21369 1 1 C 1S 0.06500 -0.00950 0.01459 2 1PX 0.01091 -0.00134 0.00500 3 1PY 0.06681 -0.01016 0.00031 4 1PZ -0.05019 0.00697 -0.01361 5 2 H 1S -0.02835 0.00536 -0.00217 6 3 C 1S -0.14338 0.02046 -0.00675 7 1PX 0.01212 0.00161 0.00603 8 1PY 0.01395 -0.00011 0.01247 9 1PZ -0.08503 0.01669 -0.00671 10 4 H 1S 0.07878 -0.01375 -0.00639 11 5 C 1S -0.25884 0.04985 0.00194 12 1PX 0.08779 -0.00890 0.00278 13 1PY -0.04422 0.00589 -0.00331 14 1PZ 0.46633 -0.07990 0.00711 15 6 H 1S 0.60127 -0.10415 0.00537 16 7 C 1S -0.20709 0.07021 0.00264 17 1PX 0.02356 -0.02485 -0.00516 18 1PY -0.10750 0.03101 -0.00056 19 1PZ -0.22577 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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 1.84943 42 1PX 0.00000 1.40527 43 1PY 0.00000 0.00000 1.58327 44 1PZ 0.00000 0.00000 0.00000 1.58885 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10531 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 0.93208 47 1PY 0.00000 0.98694 48 1PZ 0.00000 0.00000 1.15364 49 16 H 1S 0.00000 0.00000 0.00000 0.84754 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84993 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 0.84334 52 19 C 1S 0.00000 1.10752 53 1PX 0.00000 0.00000 1.15668 54 1PY 0.00000 0.00000 0.00000 0.80127 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11638 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 0.84489 57 21 H 1S 0.00000 0.84224 58 22 H 1S 0.00000 0.00000 0.84458 Gross orbital populations: 1 1 1 C 1S 1.14496 2 1PX 0.97282 3 1PY 0.99454 4 1PZ 1.08591 5 2 H 1S 0.82252 6 3 C 1S 1.11128 7 1PX 1.01691 8 1PY 1.01731 9 1PZ 0.98197 10 4 H 1S 0.83035 11 5 C 1S 1.11534 12 1PX 0.96050 13 1PY 0.95125 14 1PZ 1.04849 15 6 H 1S 0.82658 16 7 C 1S 1.15511 17 1PX 0.98482 18 1PY 1.04156 19 1PZ 1.06456 20 8 H 1S 0.80118 21 9 C 1S 1.08749 22 1PX 0.69930 23 1PY 0.85464 24 1PZ 0.74584 25 10 O 1S 1.85281 26 1PX 1.52254 27 1PY 1.60199 28 1PZ 1.53858 29 11 O 1S 1.85013 30 1PX 1.72752 31 1PY 1.36711 32 1PZ 1.47281 33 12 C 1S 1.09363 34 1PX 0.77438 35 1PY 0.77760 36 1PZ 0.74521 37 13 O 1S 1.85206 38 1PX 1.76233 39 1PY 1.48690 40 1PZ 1.40002 41 14 O 1S 1.84943 42 1PX 1.40527 43 1PY 1.58327 44 1PZ 1.58885 45 15 C 1S 1.10531 46 1PX 0.93208 47 1PY 0.98694 48 1PZ 1.15364 49 16 H 1S 0.84754 50 17 H 1S 0.84993 51 18 H 1S 0.84334 52 19 C 1S 1.10752 53 1PX 1.15668 54 1PY 0.80127 55 1PZ 1.11638 56 20 H 1S 0.84489 57 21 H 1S 0.84224 58 22 H 1S 0.84458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198238 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.822522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127469 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.830348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826575 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.246052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.801181 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.387275 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.515926 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.417570 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.390813 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.501312 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.426818 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177969 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847539 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843344 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 4.181846 0.000000 0.000000 0.000000 20 H 0.000000 0.844891 0.000000 0.000000 21 H 0.000000 0.000000 0.842240 0.000000 22 H 0.000000 0.000000 0.000000 0.844577 Mulliken charges: 1 1 C -0.198238 2 H 0.177478 3 C -0.127469 4 H 0.169652 5 C -0.075572 6 H 0.173425 7 C -0.246052 8 H 0.198819 9 C 0.612725 10 O -0.515926 11 O -0.417570 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C -0.177969 16 H 0.152461 17 H 0.150075 18 H 0.156656 19 C -0.181846 20 H 0.155109 21 H 0.157760 22 H 0.155423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020759 3 C 0.042183 5 C 0.097852 7 C -0.047233 9 C 0.612725 10 O -0.515926 11 O -0.417570 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C 0.281223 19 C 0.286446 APT charges: 1 1 C -0.198238 2 H 0.177478 3 C -0.127469 4 H 0.169652 5 C -0.075572 6 H 0.173425 7 C -0.246052 8 H 0.198819 9 C 0.612725 10 O -0.515926 11 O -0.417570 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C -0.177969 16 H 0.152461 17 H 0.150075 18 H 0.156656 19 C -0.181846 20 H 0.155109 21 H 0.157760 22 H 0.155423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020759 3 C 0.042183 5 C 0.097852 7 C -0.047233 9 C 0.612725 10 O -0.515926 11 O -0.417570 12 C 0.609187 13 O -0.501312 14 O -0.426818 15 C 0.281223 19 C 0.286446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1285 Y= 1.7913 Z= -0.3148 Tot= 1.8233 N-N= 4.288238546549D+02 E-N=-7.730848430134D+02 KE=-3.963138643764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184230 -0.987895 2 O -1.179568 -0.978802 3 O -1.130650 -1.018588 4 O -1.122912 -0.923377 5 O -1.112857 -0.993132 6 O -0.991568 -0.935095 7 O -0.962727 -0.910514 8 O -0.904156 -0.892159 9 O -0.874399 -0.852919 10 O -0.796486 -0.739756 11 O -0.758176 -0.684746 12 O -0.705583 -0.653710 13 O -0.664781 -0.573327 14 O -0.642694 -0.568712 15 O -0.635439 -0.542685 16 O -0.616101 -0.488781 17 O -0.609763 -0.522752 18 O -0.601125 -0.519219 19 O -0.580287 -0.511710 20 O -0.553304 -0.501626 21 O -0.534515 -0.481983 22 O -0.526784 -0.464726 23 O -0.524848 -0.463233 24 O -0.510350 -0.467807 25 O -0.507746 -0.461883 26 O -0.480596 -0.397621 27 O -0.476955 -0.401932 28 O -0.424119 -0.305346 29 O -0.417733 -0.285604 30 O -0.412696 -0.286101 31 O -0.408737 -0.264666 32 O -0.385298 -0.361767 33 O -0.379139 -0.373517 34 V -0.053854 -0.304615 35 V -0.003565 -0.281434 36 V 0.031705 -0.218131 37 V 0.038334 -0.215242 38 V 0.045163 -0.195837 39 V 0.050697 -0.199424 40 V 0.105426 -0.184259 41 V 0.108892 -0.185993 42 V 0.124326 -0.121465 43 V 0.129304 -0.112409 44 V 0.131714 -0.180797 45 V 0.142800 -0.183114 46 V 0.159475 -0.108542 47 V 0.168279 -0.138039 48 V 0.175327 -0.189167 49 V 0.185585 -0.258353 50 V 0.187349 -0.233110 51 V 0.192110 -0.248020 52 V 0.193798 -0.230814 53 V 0.198069 -0.244821 54 V 0.198805 -0.235672 55 V 0.199122 -0.249754 56 V 0.204195 -0.249951 57 V 0.208113 -0.264331 58 V 0.213691 -0.275562 Total kinetic energy from orbitals=-3.963138643764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.699 11.980 54.088 -4.391 -1.851 74.041 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018420 0.000017456 -0.000022733 2 1 -0.000001308 0.000002362 -0.000002887 3 6 -0.000017092 -0.000020838 0.000028433 4 1 0.000002872 -0.000004586 -0.000001744 5 6 -0.000003350 -0.000004355 0.000021876 6 1 -0.000002639 0.000000058 0.000000486 7 6 0.000003790 0.000007180 -0.000017791 8 1 0.000001193 0.000003255 -0.000002584 9 6 -0.000001729 0.000002486 -0.000001335 10 8 -0.000002349 0.000001054 -0.000001831 11 8 -0.000000219 0.000002244 -0.000001456 12 6 0.000002447 -0.000004283 0.000001719 13 8 -0.000000120 -0.000002346 -0.000001721 14 8 -0.000001347 0.000001733 0.000001532 15 6 0.000000829 -0.000000439 -0.000002284 16 1 -0.000000111 -0.000000556 0.000000310 17 1 -0.000000535 -0.000000298 0.000000195 18 1 0.000001020 0.000000457 0.000000399 19 6 0.000002150 -0.000001456 0.000001150 20 1 0.000000285 -0.000000446 -0.000000170 21 1 -0.000001411 0.000001470 -0.000000412 22 1 -0.000000796 -0.000000152 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028433 RMS 0.000007542 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 1.478888 1.057269 0.898643 2 1 0 1.748209 1.355100 1.918403 3 6 0 1.661784 1.976176 -0.182472 4 1 0 2.486877 2.654193 -0.305903 5 6 0 0.488161 1.857373 -0.902536 6 1 0 0.288619 2.035886 -1.945421 7 6 0 -0.413308 1.290883 0.052184 8 1 0 -0.690974 1.821704 0.970827 9 6 0 1.387690 -0.414380 0.744038 10 8 0 0.950187 -1.207161 1.548368 11 8 0 1.933180 -0.805452 -0.455623 12 6 0 -1.411820 0.278476 -0.386212 13 8 0 -1.407680 -0.451148 -1.350235 14 8 0 -2.442398 0.272244 0.528720 15 6 0 -3.491124 -0.714833 0.334370 16 1 0 -3.787608 -0.757691 -0.719005 17 1 0 -3.116539 -1.685453 0.675400 18 1 0 -4.297020 -0.340735 0.974262 19 6 0 1.768544 -2.204723 -0.819230 20 1 0 1.889052 -2.852174 0.055916 21 1 0 0.771012 -2.315103 -1.261473 22 1 0 2.561844 -2.358360 -1.557366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095969 0.000000 3 C 1.430612 2.192461 0.000000 4 H 2.239898 2.679704 1.075045 0.000000 5 C 2.205890 3.130128 1.382027 2.232881 0.000000 6 H 3.234676 4.186049 2.235428 2.811167 1.076704 7 C 2.086019 2.856406 2.197885 3.224580 1.430052 8 H 2.301711 2.658051 2.624773 3.524460 2.213848 9 C 1.482555 2.154105 2.578431 3.424432 2.946391 10 O 2.414396 2.709048 3.692670 4.550801 3.951173 11 O 2.347370 3.215307 2.808152 3.506870 3.062425 12 C 3.257846 4.056618 3.517206 4.566215 2.523774 13 O 3.957909 4.889393 4.083771 5.089337 3.020583 14 O 4.016166 4.545875 4.500388 5.537872 3.626197 15 C 5.306577 5.851870 5.836191 6.891791 4.897029 16 H 5.800590 6.485759 6.120276 7.154074 5.015421 17 H 5.356333 5.869905 6.080777 7.154981 5.294843 18 H 5.943168 6.349177 6.497188 7.525269 5.590349 19 C 3.698050 4.490811 4.230457 4.938479 4.259923 20 H 4.020220 4.603244 4.839571 5.550531 5.006093 21 H 4.066949 4.953475 4.513623 5.343333 4.197427 22 H 4.344110 5.150996 4.635584 5.166960 4.743561 6 7 8 9 10 6 H 0.000000 7 C 2.244584 0.000000 8 H 3.083825 1.096710 0.000000 9 C 3.800651 2.574914 3.061430 0.000000 10 O 4.812648 3.215262 3.492991 1.211139 0.000000 11 O 3.605174 3.187240 3.977800 1.374657 2.267956 12 C 2.900192 1.488014 2.177780 3.097542 3.395407 13 O 3.068715 2.447494 3.326688 3.493054 3.812216 14 O 4.085371 2.319896 2.379867 3.897100 3.839004 15 C 5.200996 3.684491 3.831440 4.905194 4.630488 16 H 5.091541 4.022100 4.370120 5.389069 5.271594 17 H 5.684379 4.068714 4.274435 4.680643 4.186776 18 H 5.933039 4.312264 4.204726 5.689847 5.349156 19 C 4.630469 4.211781 5.046349 2.407110 2.696359 20 H 5.519046 4.739810 5.416525 2.582192 2.411420 21 H 4.430755 4.016397 4.922777 2.831097 3.025697 22 H 4.962614 4.975858 5.869031 3.233289 3.683514 11 12 13 14 15 11 O 0.000000 12 C 3.516922 0.000000 13 O 3.476667 1.209011 0.000000 14 O 4.612596 1.378126 2.263716 0.000000 15 C 5.482279 2.414417 2.692241 1.453245 0.000000 16 H 5.727047 2.613190 2.481225 2.104085 1.095143 17 H 5.249122 2.808933 2.923509 2.075707 1.094860 18 H 6.409050 3.249414 3.709954 2.003465 1.094933 19 C 1.455086 4.058138 3.666795 5.067974 5.587009 20 H 2.110141 4.570799 4.314004 5.361622 5.795866 21 H 2.068593 3.501069 2.868607 4.497239 4.824249 22 H 2.005139 4.910652 4.408796 6.026132 6.551204 16 17 18 19 20 16 H 0.000000 17 H 1.804285 0.000000 18 H 1.816729 1.814145 0.000000 19 C 5.742366 5.134938 6.594097 0.000000 20 H 6.100150 5.176962 6.739301 1.095261 0.000000 21 H 4.847765 4.388734 5.880611 1.096737 1.809412 22 H 6.601556 6.138573 7.584455 1.094429 1.816364 21 22 21 H 0.000000 22 H 1.815628 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830377 0.7351502 0.6112817 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8772398296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.022411 -0.025560 -0.012426 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150868570924 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=3.58D-05 Max=4.52D-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 -0.006989794 -0.000263771 -0.000748443 2 1 -0.001067305 0.000157350 -0.000056661 3 6 0.000347185 0.000061479 -0.002513419 4 1 0.000322121 -0.000548169 -0.000290723 5 6 0.001269380 0.002054921 -0.000632766 6 1 -0.000239822 0.000509972 0.000161169 7 6 0.003182504 -0.001212953 0.003553190 8 1 -0.000435526 0.000477184 -0.000510975 9 6 0.000573202 -0.000624573 -0.000135494 10 8 0.000229756 -0.000345305 0.000044799 11 8 0.000229536 -0.000198154 -0.000081190 12 6 0.001571545 -0.000795021 0.001121101 13 8 0.000308368 0.000507125 0.000312821 14 8 0.000443704 0.000160657 0.000012281 15 6 0.000140283 0.000165229 -0.000113907 16 1 0.000012850 0.000017887 -0.000008189 17 1 0.000004718 0.000012934 -0.000005226 18 1 0.000017530 0.000022604 -0.000007280 19 6 0.000072104 -0.000131221 -0.000076675 20 1 0.000003877 -0.000015013 -0.000008403 21 1 0.000002070 0.000001243 -0.000006403 22 1 0.000001713 -0.000014405 -0.000009606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006989794 RMS 0.001200993 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 = 0.000000149 at pt 1 Maximum DWI gradient std dev = 0.020512785 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met 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 1.461840 1.056469 0.896830 2 1 0 1.717695 1.360103 1.918542 3 6 0 1.662300 1.976315 -0.188859 4 1 0 2.497772 2.639865 -0.314328 5 6 0 0.491519 1.862416 -0.903918 6 1 0 0.281444 2.050778 -1.942300 7 6 0 -0.405575 1.287694 0.060484 8 1 0 -0.704633 1.838340 0.961001 9 6 0 1.389073 -0.415936 0.743650 10 8 0 0.950605 -1.207817 1.548485 11 8 0 1.933605 -0.805823 -0.455759 12 6 0 -1.407979 0.276547 -0.383492 13 8 0 -1.407104 -0.450220 -1.349657 14 8 0 -2.441579 0.272539 0.528742 15 6 0 -3.490778 -0.714428 0.334096 16 1 0 -3.787223 -0.757155 -0.719258 17 1 0 -3.116378 -1.685074 0.675248 18 1 0 -4.296524 -0.340082 0.974044 19 6 0 1.768719 -2.205029 -0.819412 20 1 0 1.889157 -2.852598 0.055671 21 1 0 0.771127 -2.315071 -1.261629 22 1 0 2.561907 -2.358775 -1.557659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096152 0.000000 3 C 1.437018 2.196343 0.000000 4 H 2.246598 2.689241 1.074269 0.000000 5 C 2.198583 3.118029 1.376594 2.230939 0.000000 6 H 3.231508 4.176834 2.233129 2.812369 1.076034 7 C 2.059170 2.822392 2.193737 3.224636 1.437066 8 H 2.304136 2.648257 2.635068 3.538968 2.215690 9 C 1.482138 2.154687 2.582071 3.418545 2.951435 10 O 2.411018 2.705473 3.696427 4.546257 3.956182 11 O 2.349508 3.221049 2.808048 3.494431 3.065935 12 C 3.237802 4.030296 3.514784 4.565626 2.528620 13 O 3.943051 4.870601 4.081270 5.086117 3.025185 14 O 3.998339 4.518174 4.501069 5.541857 3.630880 15 C 5.289723 5.826005 5.836763 6.894524 4.902194 16 H 5.783912 6.461028 6.119680 7.155758 5.020348 17 H 5.340902 5.846977 6.081794 7.155629 5.300507 18 H 5.925797 6.320881 6.498124 7.530102 5.594917 19 C 3.698247 4.495460 4.229960 4.925406 4.264094 20 H 4.021312 4.609396 4.840420 5.538453 5.010545 21 H 4.062426 4.951401 4.512319 5.331985 4.202087 22 H 4.347246 5.160108 4.634211 5.151348 4.746824 6 7 8 9 10 6 H 0.000000 7 C 2.250653 0.000000 8 H 3.073538 1.097076 0.000000 9 C 3.811278 2.567066 3.084251 0.000000 10 O 4.822012 3.206391 3.516251 1.211235 0.000000 11 O 3.619338 3.181365 3.994885 1.373721 2.268234 12 C 2.903779 1.491424 2.177511 3.094104 3.390987 13 O 3.075291 2.451918 3.327178 3.493095 3.812082 14 O 4.084487 2.322738 2.378143 3.897958 3.839042 15 C 5.201731 3.688066 3.830436 4.906096 4.630773 16 H 5.092581 4.028020 4.366032 5.389858 5.271884 17 H 5.688000 4.069856 4.279324 4.681290 4.186964 18 H 5.931194 4.315521 4.200878 5.690768 5.349328 19 C 4.645940 4.207242 5.063218 2.405857 2.696419 20 H 5.533510 4.733692 5.436200 2.580838 2.411364 21 H 4.445643 4.014041 4.936474 2.830144 3.025717 22 H 4.979218 4.972029 5.884701 3.232056 3.683629 11 12 13 14 15 11 O 0.000000 12 C 3.513251 0.000000 13 O 3.476471 1.208994 0.000000 14 O 4.612412 1.378592 2.262940 0.000000 15 C 5.482350 2.415578 2.691937 1.453551 0.000000 16 H 5.727100 2.615737 2.481245 2.104408 1.095107 17 H 5.249247 2.808472 2.923477 2.075829 1.094858 18 H 6.409038 3.250665 3.709509 2.003602 1.094940 19 C 1.455063 4.054585 3.666929 5.067788 5.587020 20 H 2.110172 4.566785 4.314129 5.361488 5.795946 21 H 2.068480 3.498016 2.868817 4.496958 4.824131 22 H 2.005145 4.907503 4.408956 6.025923 6.551153 16 17 18 19 20 16 H 0.000000 17 H 1.804359 0.000000 18 H 1.816758 1.814119 0.000000 19 C 5.742374 5.135030 6.594065 0.000000 20 H 6.100220 5.177100 6.739347 1.095272 0.000000 21 H 4.847662 4.388745 5.880468 1.096747 1.809477 22 H 6.601481 6.138620 7.584373 1.094437 1.816394 21 22 21 H 0.000000 22 H 1.815609 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2824545 0.7360798 0.6117322 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9359402463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000409 0.000240 -0.000170 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151713867444 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=1.52D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-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 -0.013865952 -0.000572464 -0.001576330 2 1 -0.002071398 0.000314504 -0.000059071 3 6 0.000641508 0.000086154 -0.004957597 4 1 0.000677969 -0.001010726 -0.000553038 5 6 0.002456917 0.004040882 -0.001223849 6 1 -0.000476085 0.000998871 0.000259756 7 6 0.006285948 -0.002417760 0.006796744 8 1 -0.000873890 0.000998406 -0.000837147 9 6 0.001118460 -0.001258263 -0.000254467 10 8 0.000468490 -0.000718236 0.000118980 11 8 0.000462671 -0.000395779 -0.000142663 12 6 0.003120396 -0.001540506 0.002223918 13 8 0.000636214 0.001020882 0.000643109 14 8 0.000895939 0.000322011 0.000025563 15 6 0.000285596 0.000332058 -0.000222724 16 1 0.000026795 0.000037399 -0.000017075 17 1 0.000010893 0.000026292 -0.000010747 18 1 0.000033979 0.000044589 -0.000015313 19 6 0.000146019 -0.000252204 -0.000150066 20 1 0.000007213 -0.000029375 -0.000016725 21 1 0.000007553 0.000001431 -0.000010856 22 1 0.000004765 -0.000028166 -0.000020401 ------------------------------------------------------------------- Cartesian Forces: Max 0.013865952 RMS 0.002366579 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 = 0.012507031 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 0.35439 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444576 1.055705 0.894782 2 1 0 1.687369 1.364877 1.918232 3 6 0 1.662980 1.976375 -0.195032 4 1 0 2.508376 2.625579 -0.322393 5 6 0 0.494618 1.867432 -0.905380 6 1 0 0.274314 2.065520 -1.939107 7 6 0 -0.397750 1.284632 0.068734 8 1 0 -0.718026 1.854165 0.950710 9 6 0 1.390456 -0.417506 0.743334 10 8 0 0.951049 -1.208504 1.548609 11 8 0 1.934037 -0.806189 -0.455878 12 6 0 -1.404100 0.274638 -0.380731 13 8 0 -1.406495 -0.449256 -1.349041 14 8 0 -2.440731 0.272844 0.528770 15 6 0 -3.490415 -0.714011 0.333817 16 1 0 -3.786818 -0.756592 -0.719516 17 1 0 -3.116212 -1.684686 0.675088 18 1 0 -4.296010 -0.339409 0.973817 19 6 0 1.768906 -2.205339 -0.819596 20 1 0 1.889268 -2.853036 0.055417 21 1 0 0.771252 -2.315037 -1.261783 22 1 0 2.561977 -2.359191 -1.557959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096352 0.000000 3 C 1.443271 2.200094 0.000000 4 H 2.253373 2.698856 1.073490 0.000000 5 C 2.191324 3.106123 1.371690 2.229323 0.000000 6 H 3.228028 4.167337 2.231174 2.813977 1.075344 7 C 2.031976 2.788334 2.189678 3.224389 1.443909 8 H 2.305973 2.638451 2.645156 3.553243 2.217149 9 C 1.481963 2.155327 2.585628 3.412607 2.956641 10 O 2.407841 2.702051 3.700079 4.541598 3.961284 11 O 2.351702 3.226573 2.807877 3.482056 3.069565 12 C 3.217445 4.003878 3.512460 4.564843 2.533255 13 O 3.927881 4.851613 4.078860 5.082798 3.029540 14 O 3.980257 4.490473 4.501817 5.545584 3.635350 15 C 5.272637 5.800138 5.837409 6.897026 4.907132 16 H 5.766962 6.436231 6.119190 7.157252 5.025012 17 H 5.325297 5.824057 6.082858 7.156070 5.305989 18 H 5.908207 6.292641 6.499125 7.534652 5.599254 19 C 3.698471 4.499867 4.229425 4.912413 4.268330 20 H 4.022504 4.615370 4.841192 5.526415 5.015077 21 H 4.057836 4.949095 4.511026 5.320690 4.206733 22 H 4.350406 5.168900 4.632806 5.135896 4.750176 6 7 8 9 10 6 H 0.000000 7 C 2.256742 0.000000 8 H 3.062752 1.097645 0.000000 9 C 3.821870 2.559304 3.106314 0.000000 10 O 4.831291 3.197658 3.538818 1.211290 0.000000 11 O 3.633368 3.175528 4.011160 1.372831 2.268500 12 C 2.907381 1.494941 2.176773 3.090651 3.386560 13 O 3.081785 2.456424 3.326949 3.493132 3.811934 14 O 4.083573 2.325751 2.376199 3.898796 3.839093 15 C 5.202419 3.691804 3.829128 4.906986 4.631073 16 H 5.093575 4.034069 4.361558 5.390646 5.272191 17 H 5.691549 4.071185 4.283775 4.681928 4.187171 18 H 5.929306 4.318925 4.196936 5.691670 5.349517 19 C 4.661261 4.202788 5.079211 2.404646 2.696473 20 H 5.547828 4.727676 5.455022 2.579505 2.411299 21 H 4.460381 4.011790 4.949274 2.829228 3.025730 22 H 4.995672 4.968255 5.899508 3.230875 3.683739 11 12 13 14 15 11 O 0.000000 12 C 3.509557 0.000000 13 O 3.476247 1.208988 0.000000 14 O 4.612206 1.379058 2.262133 0.000000 15 C 5.482408 2.416757 2.691622 1.453866 0.000000 16 H 5.727141 2.618312 2.481268 2.104735 1.095070 17 H 5.249368 2.808030 2.923443 2.075960 1.094853 18 H 6.409009 3.251923 3.709047 2.003742 1.094948 19 C 1.455054 4.051031 3.667057 5.067596 5.587027 20 H 2.110216 4.562766 4.314245 5.361350 5.796026 21 H 2.068375 3.494970 2.869030 4.496670 4.824005 22 H 2.005170 4.904353 4.409111 6.025706 6.551097 16 17 18 19 20 16 H 0.000000 17 H 1.804437 0.000000 18 H 1.816782 1.814092 0.000000 19 C 5.742382 5.135128 6.594030 0.000000 20 H 6.100290 5.177244 6.739394 1.095283 0.000000 21 H 4.847556 4.388757 5.880319 1.096758 1.809535 22 H 6.601401 6.138671 7.584286 1.094446 1.816426 21 22 21 H 0.000000 22 H 1.815590 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2818964 0.7370166 0.6121819 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9972820251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153085841802 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-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=3.48D-05 Max=5.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.43D-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=8.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020344907 -0.000813102 -0.002584154 2 1 -0.002973348 0.000443378 -0.000100233 3 6 0.001023505 -0.000004943 -0.006968378 4 1 0.000986810 -0.001438356 -0.000766850 5 6 0.003309233 0.005835598 -0.001803642 6 1 -0.000692499 0.001433692 0.000354868 7 6 0.009196868 -0.003392162 0.009671189 8 1 -0.001249936 0.001417953 -0.001158470 9 6 0.001601505 -0.001836124 -0.000300350 10 8 0.000721110 -0.001098272 0.000192005 11 8 0.000685369 -0.000563480 -0.000176340 12 6 0.004585998 -0.002214439 0.003277439 13 8 0.000986734 0.001534195 0.000996017 14 8 0.001353527 0.000485949 0.000049783 15 6 0.000441713 0.000497091 -0.000332608 16 1 0.000041400 0.000056825 -0.000025547 17 1 0.000016035 0.000038863 -0.000016170 18 1 0.000052508 0.000067583 -0.000022875 19 6 0.000228064 -0.000368864 -0.000215471 20 1 0.000011210 -0.000044367 -0.000025371 21 1 0.000011835 0.000004375 -0.000014993 22 1 0.000007265 -0.000041393 -0.000029851 ------------------------------------------------------------------- Cartesian Forces: Max 0.020344907 RMS 0.003441011 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 = 0.007159541 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.53156 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427061 1.054986 0.892450 2 1 0 1.657260 1.369428 1.917436 3 6 0 1.663817 1.976309 -0.200959 4 1 0 2.518731 2.611273 -0.330061 5 6 0 0.497417 1.872427 -0.906903 6 1 0 0.267196 2.080091 -1.935854 7 6 0 -0.389842 1.281726 0.076877 8 1 0 -0.731000 1.869087 0.940085 9 6 0 1.391808 -0.419083 0.743091 10 8 0 0.951527 -1.209231 1.548742 11 8 0 1.934482 -0.806547 -0.455978 12 6 0 -1.400152 0.272744 -0.377911 13 8 0 -1.405836 -0.448252 -1.348377 14 8 0 -2.439840 0.273163 0.528808 15 6 0 -3.490022 -0.713577 0.333527 16 1 0 -3.786379 -0.755996 -0.719785 17 1 0 -3.116045 -1.684287 0.674920 18 1 0 -4.295456 -0.338700 0.973581 19 6 0 1.769109 -2.205655 -0.819779 20 1 0 1.889387 -2.853495 0.055151 21 1 0 0.771383 -2.314980 -1.261930 22 1 0 2.562053 -2.359616 -1.558265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096568 0.000000 3 C 1.449287 2.203621 0.000000 4 H 2.260156 2.708423 1.072718 0.000000 5 C 2.184060 3.094372 1.367347 2.228082 0.000000 6 H 3.224195 4.157543 2.229614 2.816050 1.074647 7 C 2.004422 2.754266 2.185670 3.223832 1.450510 8 H 2.307001 2.628433 2.654924 3.567192 2.218193 9 C 1.482035 2.155997 2.589039 3.406562 2.961998 10 O 2.404897 2.698792 3.703576 4.536769 3.966488 11 O 2.353941 3.231844 2.807594 3.469682 3.073336 12 C 3.196694 3.977324 3.510178 4.563841 2.537634 13 O 3.912331 4.832396 4.076497 5.079358 3.033615 14 O 3.961869 4.462770 4.502584 5.549039 3.639558 15 C 5.255275 5.774270 5.838083 6.899281 4.911797 16 H 5.749689 6.411363 6.118767 7.158547 5.029367 17 H 5.309496 5.801161 6.083930 7.156292 5.311260 18 H 5.890344 6.264455 6.500135 7.538897 5.603297 19 C 3.698717 4.504007 4.228812 4.899444 4.272651 20 H 4.023809 4.621155 4.841847 5.514359 5.019709 21 H 4.053140 4.946515 4.509685 5.309385 4.211352 22 H 4.353587 5.177347 4.631345 5.120556 4.753650 6 7 8 9 10 6 H 0.000000 7 C 2.262779 0.000000 8 H 3.051547 1.098412 0.000000 9 C 3.832410 2.551640 3.127433 0.000000 10 O 4.840491 3.189126 3.560534 1.211303 0.000000 11 O 3.647267 3.169747 4.026512 1.372002 2.268756 12 C 2.910968 1.498533 2.175589 3.087120 3.382105 13 O 3.088152 2.460978 3.326036 3.493122 3.811765 14 O 4.082595 2.328933 2.374080 3.899570 3.839158 15 C 5.203014 3.695702 3.827567 4.907824 4.631391 16 H 5.094476 4.040228 4.356785 5.391395 5.272513 17 H 5.694998 4.072723 4.287799 4.682534 4.187408 18 H 5.927323 4.322462 4.192946 5.692501 5.349717 19 C 4.676429 4.198439 5.094231 2.403489 2.696515 20 H 5.562003 4.721802 5.472871 2.578219 2.411224 21 H 4.474933 4.009631 4.961093 2.828333 3.025725 22 H 5.011980 4.964549 5.913364 3.229765 3.683839 11 12 13 14 15 11 O 0.000000 12 C 3.505816 0.000000 13 O 3.475985 1.208996 0.000000 14 O 4.611970 1.379525 2.261288 0.000000 15 C 5.482445 2.417960 2.691287 1.454192 0.000000 16 H 5.727163 2.620928 2.481294 2.105070 1.095031 17 H 5.249493 2.807617 2.923410 2.076106 1.094845 18 H 6.408951 3.253181 3.708557 2.003875 1.094956 19 C 1.455061 4.047459 3.667173 5.067393 5.587027 20 H 2.110281 4.558726 4.314346 5.361208 5.796101 21 H 2.068267 3.491901 2.869221 4.496352 4.823852 22 H 2.005220 4.901186 4.409253 6.025474 6.551025 16 17 18 19 20 16 H 0.000000 17 H 1.804515 0.000000 18 H 1.816806 1.814061 0.000000 19 C 5.742383 5.135239 6.593983 0.000000 20 H 6.100357 5.177404 6.739436 1.095293 0.000000 21 H 4.847427 4.388765 5.880141 1.096771 1.809595 22 H 6.601306 6.138728 7.584180 1.094452 1.816455 21 22 21 H 0.000000 22 H 1.815573 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2813763 0.7379693 0.6126362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0628000816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154927095779 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=3.36D-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=3.87D-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 -0.026197828 -0.000982213 -0.003702926 2 1 -0.003739223 0.000539640 -0.000167761 3 6 0.001468811 -0.000215745 -0.008511437 4 1 0.001238536 -0.001813490 -0.000922895 5 6 0.003796053 0.007382065 -0.002347602 6 1 -0.000880473 0.001798108 0.000440586 7 6 0.011772296 -0.004098149 0.012040444 8 1 -0.001539031 0.001715080 -0.001447852 9 6 0.001961950 -0.002330943 -0.000287087 10 8 0.000993286 -0.001487053 0.000269307 11 8 0.000899359 -0.000700275 -0.000181715 12 6 0.005931290 -0.002785888 0.004251260 13 8 0.001361847 0.002034462 0.001368635 14 8 0.001814486 0.000646063 0.000086584 15 6 0.000610242 0.000660938 -0.000439043 16 1 0.000057479 0.000076898 -0.000033949 17 1 0.000020705 0.000050773 -0.000021780 18 1 0.000072032 0.000090943 -0.000030440 19 6 0.000316243 -0.000476975 -0.000271865 20 1 0.000015514 -0.000059135 -0.000033843 21 1 0.000016357 0.000008698 -0.000018117 22 1 0.000010069 -0.000053801 -0.000038503 ------------------------------------------------------------------- Cartesian Forces: Max 0.026197828 RMS 0.004386643 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 = 0.004994315 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70874 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409275 1.054316 0.889820 2 1 0 1.627409 1.373743 1.916159 3 6 0 1.664798 1.976088 -0.206632 4 1 0 2.528844 2.596931 -0.337294 5 6 0 0.499900 1.877405 -0.908478 6 1 0 0.260082 2.094470 -1.932556 7 6 0 -0.381872 1.278991 0.084870 8 1 0 -0.743432 1.883025 0.929265 9 6 0 1.393097 -0.420655 0.742916 10 8 0 0.952052 -1.210010 1.548888 11 8 0 1.934944 -0.806897 -0.456056 12 6 0 -1.396118 0.270869 -0.375020 13 8 0 -1.405115 -0.447199 -1.347655 14 8 0 -2.438893 0.273498 0.528859 15 6 0 -3.489590 -0.713119 0.333224 16 1 0 -3.785894 -0.755356 -0.720067 17 1 0 -3.115875 -1.683874 0.674740 18 1 0 -4.294855 -0.337944 0.973331 19 6 0 1.769332 -2.205979 -0.819961 20 1 0 1.889519 -2.853980 0.054871 21 1 0 0.771525 -2.314898 -1.262071 22 1 0 2.562139 -2.360053 -1.558577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096808 0.000000 3 C 1.455048 2.206912 0.000000 4 H 2.266916 2.717871 1.071958 0.000000 5 C 2.176767 3.082780 1.363567 2.227236 0.000000 6 H 3.219995 4.147486 2.228465 2.818618 1.073948 7 C 1.976520 2.720259 2.181692 3.222958 1.456834 8 H 2.307046 2.618056 2.664300 3.580730 2.218830 9 C 1.482357 2.156680 2.592266 3.400383 2.967488 10 O 2.402206 2.695696 3.706896 4.531750 3.971804 11 O 2.356231 3.236847 2.807169 3.457292 3.077258 12 C 3.175506 3.950640 3.507896 4.562600 2.541736 13 O 3.896361 4.812953 4.074140 5.075784 3.037391 14 O 3.943142 4.435083 4.503337 5.552205 3.643483 15 C 5.237605 5.748423 5.838750 6.901274 4.916165 16 H 5.732053 6.386439 6.118370 7.159627 5.033385 17 H 5.293479 5.778312 6.084980 7.156281 5.316307 18 H 5.872177 6.236346 6.501117 7.542818 5.607019 19 C 3.698988 4.507872 4.228094 4.886488 4.277068 20 H 4.025239 4.626742 4.842359 5.502268 5.024449 21 H 4.048328 4.943659 4.508264 5.298060 4.215947 22 H 4.356794 5.185436 4.629804 5.105323 4.757258 6 7 8 9 10 6 H 0.000000 7 C 2.268727 0.000000 8 H 3.040028 1.099356 0.000000 9 C 3.842880 2.544079 3.147447 0.000000 10 O 4.849625 3.180853 3.581266 1.211277 0.000000 11 O 3.661031 3.164043 4.040853 1.371246 2.269003 12 C 2.914522 1.502166 2.173983 3.083458 3.377622 13 O 3.094361 2.465539 3.324474 3.493019 3.811572 14 O 4.081540 2.332269 2.371812 3.900233 3.839240 15 C 5.203495 3.699742 3.825783 4.908566 4.631730 16 H 5.095249 4.046462 4.351773 5.392058 5.272855 17 H 5.698330 4.074468 4.291391 4.683076 4.187686 18 H 5.925223 4.326115 4.188944 5.693218 5.349935 19 C 4.691435 4.194212 5.108202 2.402398 2.696543 20 H 5.576028 4.716097 5.489645 2.576996 2.411134 21 H 4.489281 4.007569 4.971881 2.827451 3.025699 22 H 5.028130 4.960923 5.926201 3.228744 3.683927 11 12 13 14 15 11 O 0.000000 12 C 3.502017 0.000000 13 O 3.475677 1.209016 0.000000 14 O 4.611699 1.379994 2.260399 0.000000 15 C 5.482457 2.419188 2.690930 1.454528 0.000000 16 H 5.727159 2.623590 2.481317 2.105414 1.094990 17 H 5.249625 2.807237 2.923379 2.076269 1.094834 18 H 6.408858 3.254440 3.708033 2.003999 1.094963 19 C 1.455089 4.043863 3.667272 5.067177 5.587015 20 H 2.110369 4.554657 4.314428 5.361057 5.796169 21 H 2.068156 3.488800 2.869388 4.495999 4.823667 22 H 2.005297 4.897995 4.409376 6.025222 6.550933 16 17 18 19 20 16 H 0.000000 17 H 1.804593 0.000000 18 H 1.816830 1.814023 0.000000 19 C 5.742371 5.135365 6.593923 0.000000 20 H 6.100415 5.177581 6.739472 1.095300 0.000000 21 H 4.847268 4.388770 5.879930 1.096788 1.809657 22 H 6.601187 6.138791 7.584052 1.094456 1.816479 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): 1.2809005 0.7389432 0.6130990 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1333890323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157166815521 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=4.62D-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 -0.031277307 -0.001088365 -0.004871986 2 1 -0.004351640 0.000602979 -0.000253129 3 6 0.001922365 -0.000544729 -0.009596926 4 1 0.001431427 -0.002129326 -0.001020254 5 6 0.003951946 0.008660567 -0.002828343 6 1 -0.001036489 0.002085958 0.000513364 7 6 0.013917330 -0.004532347 0.013834177 8 1 -0.001731932 0.001890630 -0.001684328 9 6 0.002166867 -0.002724514 -0.000231563 10 8 0.001286966 -0.001882698 0.000354462 11 8 0.001103589 -0.000805272 -0.000158283 12 6 0.007131473 -0.003240984 0.005123976 13 8 0.001760804 0.002510272 0.001754401 14 8 0.002275238 0.000798372 0.000138809 15 6 0.000791671 0.000823732 -0.000540096 16 1 0.000075410 0.000097694 -0.000042286 17 1 0.000025003 0.000061923 -0.000027666 18 1 0.000092320 0.000114421 -0.000038072 19 6 0.000410241 -0.000574149 -0.000318027 20 1 0.000020196 -0.000073305 -0.000041904 21 1 0.000021230 0.000014179 -0.000020183 22 1 0.000013293 -0.000065038 -0.000046143 ------------------------------------------------------------------- Cartesian Forces: Max 0.031277307 RMS 0.005183293 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 = 0.003770029 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88593 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391207 1.053690 0.886887 2 1 0 1.597868 1.377813 1.914419 3 6 0 1.665902 1.975687 -0.212056 4 1 0 2.538720 2.582531 -0.344064 5 6 0 0.502070 1.882375 -0.910099 6 1 0 0.252969 2.108648 -1.929227 7 6 0 -0.373872 1.276440 0.092675 8 1 0 -0.755226 1.895929 0.918389 9 6 0 1.394290 -0.422215 0.742802 10 8 0 0.952634 -1.210852 1.549051 11 8 0 1.935429 -0.807240 -0.456108 12 6 0 -1.391987 0.269017 -0.372051 13 8 0 -1.404319 -0.446092 -1.346866 14 8 0 -2.437880 0.273850 0.528929 15 6 0 -3.489112 -0.712632 0.332907 16 1 0 -3.785348 -0.754661 -0.720367 17 1 0 -3.115700 -1.683444 0.674543 18 1 0 -4.294197 -0.337132 0.973064 19 6 0 1.769580 -2.206311 -0.820142 20 1 0 1.889665 -2.854492 0.054577 21 1 0 0.771681 -2.314787 -1.262204 22 1 0 2.562236 -2.360502 -1.558895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097081 0.000000 3 C 1.460553 2.209973 0.000000 4 H 2.273628 2.727141 1.071213 0.000000 5 C 2.169434 3.071361 1.360322 2.226783 0.000000 6 H 3.215435 4.137207 2.227719 2.821695 1.073253 7 C 1.948305 2.686407 2.177724 3.221771 1.462869 8 H 2.305978 2.607215 2.673224 3.593786 2.219087 9 C 1.482924 2.157366 2.595277 3.394038 2.973092 10 O 2.399782 2.692769 3.710025 4.526512 3.977246 11 O 2.358575 3.241574 2.806580 3.444860 3.081339 12 C 3.153855 3.923850 3.505567 4.561095 2.545558 13 O 3.879943 4.793300 4.071739 5.072053 3.040862 14 O 3.924052 4.407445 4.504035 5.555058 3.647116 15 C 5.219607 5.722630 5.839367 6.902981 4.920229 16 H 5.714028 6.361490 6.117949 7.160468 5.037053 17 H 5.277234 5.755545 6.085969 7.156016 5.321129 18 H 5.853685 6.208350 6.502032 7.546391 5.610409 19 C 3.699286 4.511457 4.227248 4.873523 4.281591 20 H 4.026796 4.632122 4.842705 5.490119 5.029307 21 H 4.043395 4.940528 4.506730 5.286694 4.220526 22 H 4.360031 5.193160 4.628167 5.090181 4.761011 6 7 8 9 10 6 H 0.000000 7 C 2.274552 0.000000 8 H 3.028304 1.100455 0.000000 9 C 3.853261 2.536630 3.166234 0.000000 10 O 4.858707 3.172897 3.600918 1.211217 0.000000 11 O 3.674663 3.158442 4.054132 1.370570 2.269241 12 C 2.918033 1.505799 2.171990 3.079616 3.373113 13 O 3.100394 2.470064 3.322313 3.492777 3.811354 14 O 4.080402 2.335730 2.369418 3.900741 3.839346 15 C 5.203849 3.703895 3.823808 4.909172 4.632099 16 H 5.095870 4.052725 4.346583 5.392591 5.273220 17 H 5.701536 4.076409 4.294556 4.683521 4.188013 18 H 5.922994 4.329856 4.184957 5.693781 5.350177 19 C 4.706277 4.190128 5.121084 2.401382 2.696556 20 H 5.589903 4.710589 5.505281 2.575854 2.411023 21 H 4.503417 4.005609 4.981623 2.826575 3.025653 22 H 5.044122 4.957395 5.937988 3.227827 3.683998 11 12 13 14 15 11 O 0.000000 12 C 3.498155 0.000000 13 O 3.475312 1.209048 0.000000 14 O 4.611387 1.380464 2.259463 0.000000 15 C 5.482439 2.420441 2.690547 1.454875 0.000000 16 H 5.727119 2.626294 2.481334 2.105765 1.094947 17 H 5.249763 2.806894 2.923347 2.076450 1.094819 18 H 6.408727 3.255699 3.707471 2.004113 1.094971 19 C 1.455138 4.040239 3.667347 5.066943 5.586988 20 H 2.110482 4.550556 4.314483 5.360894 5.796230 21 H 2.068042 3.485667 2.869523 4.495608 4.823447 22 H 2.005405 4.894778 4.409476 6.024947 6.550817 16 17 18 19 20 16 H 0.000000 17 H 1.804672 0.000000 18 H 1.816855 1.813981 0.000000 19 C 5.742340 5.135507 6.593846 0.000000 20 H 6.100460 5.177778 6.739501 1.095306 0.000000 21 H 4.847071 4.388771 5.879682 1.096808 1.809719 22 H 6.601036 6.138860 7.583898 1.094456 1.816499 21 22 21 H 0.000000 22 H 1.815544 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2804730 0.7399431 0.6135738 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2097690173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159728842406 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=4.80D-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 -0.035501658 -0.001153906 -0.006026570 2 1 -0.004806114 0.000635397 -0.000347133 3 6 0.002329438 -0.000976310 -0.010275196 4 1 0.001567761 -0.002385595 -0.001063523 5 6 0.003844677 0.009679726 -0.003231111 6 1 -0.001159499 0.002299304 0.000571601 7 6 0.015571920 -0.004715295 0.015041509 8 1 -0.001832563 0.001958038 -0.001855798 9 6 0.002204609 -0.003010197 -0.000151953 10 8 0.001601152 -0.002281018 0.000449921 11 8 0.001296006 -0.000879494 -0.000106002 12 6 0.008169612 -0.003577731 0.005880579 13 8 0.002181388 0.002951698 0.002145730 14 8 0.002731983 0.000939651 0.000208989 15 6 0.000985559 0.000985600 -0.000634337 16 1 0.000095365 0.000119217 -0.000050552 17 1 0.000029074 0.000072279 -0.000033883 18 1 0.000113079 0.000137764 -0.000045836 19 6 0.000509236 -0.000658369 -0.000353201 20 1 0.000025347 -0.000086537 -0.000049347 21 1 0.000026582 0.000020491 -0.000021274 22 1 0.000017046 -0.000074713 -0.000052612 ------------------------------------------------------------------- Cartesian Forces: Max 0.035501658 RMS 0.005823903 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 = 0.002970240 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372856 1.053094 0.883656 2 1 0 1.568693 1.381624 1.912241 3 6 0 1.667096 1.975087 -0.217246 4 1 0 2.548362 2.568041 -0.350352 5 6 0 0.503937 1.887350 -0.911759 6 1 0 0.245856 2.122632 -1.925875 7 6 0 -0.365881 1.274083 0.100256 8 1 0 -0.766319 1.907782 0.907585 9 6 0 1.395357 -0.423753 0.742742 10 8 0 0.953285 -1.211767 1.549237 11 8 0 1.935940 -0.807575 -0.456132 12 6 0 -1.387747 0.267190 -0.368999 13 8 0 -1.403433 -0.444927 -1.346002 14 8 0 -2.436788 0.274222 0.529022 15 6 0 -3.488577 -0.712107 0.332573 16 1 0 -3.784727 -0.753897 -0.720688 17 1 0 -3.115516 -1.682993 0.674326 18 1 0 -4.293474 -0.336256 0.972773 19 6 0 1.769855 -2.206652 -0.820322 20 1 0 1.889831 -2.855033 0.054268 21 1 0 0.771856 -2.314648 -1.262330 22 1 0 2.562348 -2.360964 -1.559220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097393 0.000000 3 C 1.465821 2.212825 0.000000 4 H 2.280275 2.736178 1.070487 0.000000 5 C 2.162064 3.060138 1.357566 2.226700 0.000000 6 H 3.210530 4.126758 2.227355 2.825278 1.072564 7 C 1.919833 2.652816 2.173755 3.220278 1.468623 8 H 2.303722 2.595854 2.681657 3.606309 2.219005 9 C 1.483726 2.158045 2.598048 3.387493 2.978792 10 O 2.397631 2.690014 3.712954 4.521024 3.982831 11 O 2.360971 3.246021 2.805807 3.432351 3.085587 12 C 3.131728 3.896993 3.503143 4.559301 2.549113 13 O 3.863059 4.773465 4.069240 5.068134 3.044034 14 O 3.904587 4.379899 4.504634 5.557574 3.650466 15 C 5.201265 5.696933 5.839887 6.904375 4.923993 16 H 5.695595 6.336551 6.117450 7.161037 5.040371 17 H 5.260749 5.732899 6.086858 7.155472 5.325736 18 H 5.834856 6.180511 6.502835 7.549592 5.613470 19 C 3.699607 4.514764 4.226251 4.860518 4.286229 20 H 4.028475 4.637290 4.842871 5.477876 5.034293 21 H 4.038335 4.937133 4.505051 5.275257 4.225100 22 H 4.363293 5.200515 4.626415 5.075101 4.764917 6 7 8 9 10 6 H 0.000000 7 C 2.280233 0.000000 8 H 3.016481 1.101683 0.000000 9 C 3.863541 2.529307 3.183720 0.000000 10 O 4.867759 3.165312 3.619440 1.211127 0.000000 11 O 3.688176 3.152974 4.066337 1.369982 2.269469 12 C 2.921504 1.509386 2.169651 3.075555 3.368587 13 O 3.106246 2.474505 3.319610 3.492352 3.811112 14 O 4.079181 2.339278 2.366917 3.901048 3.839479 15 C 5.204068 3.708120 3.821668 4.909602 4.632502 16 H 5.096322 4.058961 4.341267 5.392948 5.273611 17 H 5.704617 4.078523 4.297303 4.683838 4.188397 18 H 5.920626 4.333644 4.181003 5.694152 5.350450 19 C 4.720966 4.186209 5.132876 2.400447 2.696552 20 H 5.603639 4.705311 5.519755 2.574806 2.410887 21 H 4.517347 4.003758 4.990334 2.825695 3.025587 22 H 5.059961 4.953984 5.948727 3.227024 3.684052 11 12 13 14 15 11 O 0.000000 12 C 3.494225 0.000000 13 O 3.474880 1.209087 0.000000 14 O 4.611026 1.380934 2.258476 0.000000 15 C 5.482386 2.421717 2.690134 1.455231 0.000000 16 H 5.727033 2.629034 2.481339 2.106121 1.094902 17 H 5.249905 2.806587 2.923313 2.076650 1.094801 18 H 6.408550 3.256954 3.706867 2.004216 1.094980 19 C 1.455210 4.036587 3.667393 5.066686 5.586944 20 H 2.110621 4.546422 4.314505 5.360715 5.796279 21 H 2.067926 3.482501 2.869624 4.495174 4.823188 22 H 2.005544 4.891531 4.409544 6.024643 6.550672 16 17 18 19 20 16 H 0.000000 17 H 1.804751 0.000000 18 H 1.816882 1.813934 0.000000 19 C 5.742282 5.135664 6.593750 0.000000 20 H 6.100487 5.177997 6.739522 1.095309 0.000000 21 H 4.846831 4.388769 5.879396 1.096830 1.809783 22 H 6.600846 6.138935 7.583715 1.094453 1.816515 21 22 21 H 0.000000 22 H 1.815530 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800967 0.7409728 0.6140634 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2924950508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162537027916 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=2.86D-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 -0.038831800 -0.001205641 -0.007104410 2 1 -0.005107471 0.000640266 -0.000441060 3 6 0.002645768 -0.001488443 -0.010612959 4 1 0.001652293 -0.002585866 -0.001060457 5 6 0.003549531 0.010463660 -0.003551146 6 1 -0.001250093 0.002445203 0.000615045 7 6 0.016701259 -0.004678193 0.015687796 8 1 -0.001853001 0.001937235 -0.001958252 9 6 0.002078506 -0.003190938 -0.000065004 10 8 0.001932734 -0.002676570 0.000556977 11 8 0.001474062 -0.000925233 -0.000025607 12 6 0.009034933 -0.003801369 0.006511604 13 8 0.002620435 0.003349890 0.002534235 14 8 0.003180547 0.001067170 0.000299252 15 6 0.001190732 0.001146611 -0.000720682 16 1 0.000117361 0.000141414 -0.000058730 17 1 0.000033070 0.000081844 -0.000040454 18 1 0.000133972 0.000160696 -0.000053785 19 6 0.000612139 -0.000728017 -0.000377008 20 1 0.000031070 -0.000098537 -0.000056011 21 1 0.000032525 0.000027254 -0.000021549 22 1 0.000021430 -0.000082436 -0.000057794 ------------------------------------------------------------------- Cartesian Forces: Max 0.038831800 RMS 0.006308943 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 = 0.002456261 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24029 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354232 1.052512 0.880138 2 1 0 1.539939 1.385166 1.909660 3 6 0 1.668348 1.974269 -0.222219 4 1 0 2.557774 2.553418 -0.356149 5 6 0 0.505521 1.892350 -0.913455 6 1 0 0.238742 2.136445 -1.922506 7 6 0 -0.357951 1.271929 0.107579 8 1 0 -0.776679 1.918600 0.896969 9 6 0 1.396267 -0.425264 0.742726 10 8 0 0.954016 -1.212765 1.549452 11 8 0 1.936481 -0.807901 -0.456122 12 6 0 -1.383393 0.265390 -0.365860 13 8 0 -1.402443 -0.443700 -1.345054 14 8 0 -2.435605 0.274613 0.529145 15 6 0 -3.487975 -0.711538 0.332220 16 1 0 -3.784015 -0.753054 -0.721036 17 1 0 -3.115322 -1.682518 0.674084 18 1 0 -4.292679 -0.335306 0.972455 19 6 0 1.770163 -2.207002 -0.820500 20 1 0 1.890020 -2.855606 0.053942 21 1 0 0.772056 -2.314479 -1.262448 22 1 0 2.562481 -2.361435 -1.559550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097753 0.000000 3 C 1.470883 2.215500 0.000000 4 H 2.286841 2.744940 1.069780 0.000000 5 C 2.154673 3.049137 1.355244 2.226958 0.000000 6 H 3.205315 4.116192 2.227342 2.829355 1.071886 7 C 1.891180 2.619600 2.169778 3.218495 1.474115 8 H 2.300255 2.583953 2.689579 3.618270 2.218639 9 C 1.484745 2.158711 2.600558 3.380706 2.984577 10 O 2.395753 2.687434 3.715679 4.515251 3.988583 11 O 2.363417 3.250187 2.804831 3.419718 3.090010 12 C 3.109125 3.870111 3.500574 4.557188 2.552421 13 O 3.845697 4.753475 4.066582 5.063987 3.046922 14 O 3.884738 4.352482 4.505087 5.559724 3.653545 15 C 5.182572 5.671367 5.840260 6.905424 4.927469 16 H 5.676742 6.311658 6.116810 7.161298 5.043343 17 H 5.244021 5.710410 6.087606 7.154617 5.330146 18 H 5.815682 6.152869 6.503477 7.552391 5.616210 19 C 3.699945 4.517793 4.225084 4.847427 4.290996 20 H 4.030267 4.642240 4.842840 5.465493 5.039423 21 H 4.033142 4.933487 4.503197 5.263705 4.229687 22 H 4.366575 5.207498 4.624528 5.060038 4.768985 6 7 8 9 10 6 H 0.000000 7 C 2.285755 0.000000 8 H 3.004659 1.103019 0.000000 9 C 3.873717 2.522133 3.199872 0.000000 10 O 4.876815 3.158158 3.636824 1.211012 0.000000 11 O 3.701591 3.147677 4.077487 1.369481 2.269687 12 C 2.924947 1.512877 2.167012 3.071233 3.364052 13 O 3.111926 2.478808 3.316430 3.491696 3.810843 14 O 4.077885 2.342862 2.364323 3.901114 3.839642 15 C 5.204154 3.712365 3.819384 4.909816 4.632944 16 H 5.096598 4.065104 4.335867 5.393085 5.274030 17 H 5.707583 4.080781 4.299649 4.683997 4.188848 18 H 5.918118 4.337429 4.177085 5.694293 5.350763 19 C 4.735525 4.182483 5.143607 2.399597 2.696530 20 H 5.617263 4.700298 5.533084 2.573865 2.410722 21 H 4.531096 4.002027 4.998062 2.824801 3.025502 22 H 5.075670 4.950715 5.958454 3.226343 3.684086 11 12 13 14 15 11 O 0.000000 12 C 3.490224 0.000000 13 O 3.474371 1.209129 0.000000 14 O 4.610610 1.381402 2.257437 0.000000 15 C 5.482289 2.423009 2.689690 1.455595 0.000000 16 H 5.726889 2.631799 2.481327 2.106481 1.094857 17 H 5.250050 2.806316 2.923276 2.076869 1.094780 18 H 6.408323 3.258200 3.706219 2.004307 1.094988 19 C 1.455306 4.032906 3.667399 5.066403 5.586877 20 H 2.110786 4.542255 4.314486 5.360515 5.796318 21 H 2.067807 3.479304 2.869683 4.494696 4.822888 22 H 2.005716 4.888254 4.409573 6.024306 6.550494 16 17 18 19 20 16 H 0.000000 17 H 1.804831 0.000000 18 H 1.816910 1.813884 0.000000 19 C 5.742190 5.135838 6.593632 0.000000 20 H 6.100491 5.178239 6.739535 1.095309 0.000000 21 H 4.846540 4.388762 5.879069 1.096854 1.809847 22 H 6.600606 6.139014 7.583499 1.094446 1.816525 21 22 21 H 0.000000 22 H 1.815515 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797725 0.7420359 0.6145704 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3819758388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165518002784 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 -0.041250883 -0.001268435 -0.008049502 2 1 -0.005266157 0.000621540 -0.000527419 3 6 0.002841821 -0.002058201 -0.010676537 4 1 0.001690775 -0.002735428 -0.001020078 5 6 0.003133241 0.011041741 -0.003790048 6 1 -0.001309738 0.002532969 0.000644235 7 6 0.017286473 -0.004453202 0.015815022 8 1 -0.001809238 0.001850024 -0.001993863 9 6 0.001801110 -0.003276308 0.000015580 10 8 0.002277209 -0.003063524 0.000675870 11 8 0.001634997 -0.000945451 0.000081269 12 6 0.009720494 -0.003920502 0.007011401 13 8 0.003074226 0.003696631 0.002911050 14 8 0.003616205 0.001178428 0.000411337 15 6 0.001405477 0.001306627 -0.000798231 16 1 0.000141318 0.000164209 -0.000066783 17 1 0.000037109 0.000090660 -0.000047372 18 1 0.000154628 0.000182922 -0.000061967 19 6 0.000717783 -0.000781876 -0.000389397 20 1 0.000037462 -0.000109052 -0.000061761 21 1 0.000039141 0.000034072 -0.000021202 22 1 0.000026547 -0.000087844 -0.000061603 ------------------------------------------------------------------- Cartesian Forces: Max 0.041250883 RMS 0.006642133 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 = 0.002085634 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41747 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335348 1.051917 0.876350 2 1 0 1.511648 1.388429 1.906715 3 6 0 1.669620 1.973213 -0.226998 4 1 0 2.566961 2.538603 -0.361456 5 6 0 0.506840 1.897401 -0.915184 6 1 0 0.231627 2.150130 -1.919123 7 6 0 -0.350146 1.269989 0.114609 8 1 0 -0.786308 1.928423 0.886633 9 6 0 1.396992 -0.426744 0.742744 10 8 0 0.954841 -1.213858 1.549700 11 8 0 1.937054 -0.808220 -0.456073 12 6 0 -1.378917 0.263619 -0.362632 13 8 0 -1.401331 -0.442407 -1.344015 14 8 0 -2.434318 0.275026 0.529306 15 6 0 -3.487296 -0.710917 0.331846 16 1 0 -3.783194 -0.752116 -0.721414 17 1 0 -3.115112 -1.682013 0.673813 18 1 0 -4.291800 -0.334271 0.972102 19 6 0 1.770509 -2.207360 -0.820675 20 1 0 1.890239 -2.856211 0.053599 21 1 0 0.772285 -2.314280 -1.262559 22 1 0 2.562638 -2.361913 -1.559886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098168 0.000000 3 C 1.475771 2.218030 0.000000 4 H 2.293309 2.753394 1.069095 0.000000 5 C 2.147292 3.038389 1.353294 2.227521 0.000000 6 H 3.199835 4.105567 2.227647 2.833906 1.071218 7 C 1.862443 2.586880 2.165796 3.216446 1.479374 8 H 2.295603 2.571529 2.696991 3.629663 2.218049 9 C 1.485963 2.159358 2.602790 3.373627 2.990442 10 O 2.394143 2.685031 3.718197 4.509147 3.994533 11 O 2.365906 3.254075 2.803634 3.406898 3.094621 12 C 3.086054 3.843241 3.497812 4.554723 2.555512 13 O 3.827851 4.733356 4.063704 5.059563 3.049543 14 O 3.864503 4.325226 4.505346 5.561477 3.656374 15 C 5.163522 5.645964 5.840431 6.906089 4.930673 16 H 5.657460 6.286839 6.115966 7.161205 5.045976 17 H 5.227044 5.688108 6.088168 7.153413 5.334384 18 H 5.796161 6.125456 6.503911 7.554759 5.618644 19 C 3.700290 4.520550 4.223722 4.834189 4.295911 20 H 4.032157 4.646971 4.842597 5.452911 5.044716 21 H 4.027811 4.929606 4.501132 5.251983 4.234311 22 H 4.369865 5.214112 4.622487 5.044929 4.773227 6 7 8 9 10 6 H 0.000000 7 C 2.291108 0.000000 8 H 2.992927 1.104443 0.000000 9 C 3.883798 2.515142 3.214702 0.000000 10 O 4.885918 3.151503 3.653107 1.210878 0.000000 11 O 3.714947 3.142596 4.087637 1.369070 2.269892 12 C 2.928385 1.516216 2.164121 3.066615 3.359521 13 O 3.117459 2.482917 3.312836 3.490762 3.810548 14 O 4.076529 2.346423 2.361641 3.900894 3.839841 15 C 5.204118 3.716570 3.816968 4.909771 4.633432 16 H 5.096697 4.071076 4.330408 5.392953 5.274480 17 H 5.710455 4.083143 4.301613 4.683965 4.189375 18 H 5.915473 4.341150 4.173197 5.694164 5.351124 19 C 4.749997 4.178982 5.153341 2.398831 2.696487 20 H 5.630815 4.695590 5.545320 2.573039 2.410521 21 H 4.544705 4.000429 5.004875 2.823879 3.025403 22 H 5.091286 4.947621 5.967234 3.225789 3.684097 11 12 13 14 15 11 O 0.000000 12 C 3.486149 0.000000 13 O 3.473770 1.209169 0.000000 14 O 4.610129 1.381866 2.256348 0.000000 15 C 5.482140 2.424310 2.689211 1.455965 0.000000 16 H 5.726673 2.634575 2.481294 2.106842 1.094811 17 H 5.250194 2.806078 2.923234 2.077104 1.094755 18 H 6.408037 3.259429 3.705524 2.004383 1.094996 19 C 1.455427 4.029197 3.667358 5.066089 5.586784 20 H 2.110977 4.538058 4.314419 5.360293 5.796343 21 H 2.067686 3.476077 2.869696 4.494173 4.822544 22 H 2.005922 4.884946 4.409553 6.023931 6.550278 16 17 18 19 20 16 H 0.000000 17 H 1.804910 0.000000 18 H 1.816941 1.813830 0.000000 19 C 5.742055 5.136027 6.593490 0.000000 20 H 6.100467 5.178508 6.739543 1.095307 0.000000 21 H 4.846193 4.388753 5.878700 1.096879 1.809912 22 H 6.600307 6.139097 7.583246 1.094435 1.816531 21 22 21 H 0.000000 22 H 1.815498 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2795002 0.7431356 0.6150970 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4784975079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168602130415 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=3.61D-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 -0.042750513 -0.001361712 -0.008813660 2 1 -0.005295322 0.000583249 -0.000600153 3 6 0.002902309 -0.002664945 -0.010523220 4 1 0.001688975 -0.002839826 -0.000951475 5 6 0.002647303 0.011442137 -0.003952264 6 1 -0.001340185 0.002572324 0.000660075 7 6 0.017317973 -0.004067857 0.015469125 8 1 -0.001718197 0.001717218 -0.001968980 9 6 0.001390058 -0.003279819 0.000079636 10 8 0.002629099 -0.003436339 0.000806074 11 8 0.001775994 -0.000943417 0.000212117 12 6 0.010220999 -0.003944290 0.007376482 13 8 0.003538679 0.003983776 0.003266925 14 8 0.004033580 0.001270880 0.000546626 15 6 0.001627615 0.001465338 -0.000866147 16 1 0.000167081 0.000187469 -0.000074656 17 1 0.000041279 0.000098697 -0.000054607 18 1 0.000174656 0.000204108 -0.000070407 19 6 0.000825035 -0.000819045 -0.000390601 20 1 0.000044609 -0.000117867 -0.000066490 21 1 0.000046485 0.000040547 -0.000020427 22 1 0.000032490 -0.000090626 -0.000063973 ------------------------------------------------------------------- Cartesian Forces: Max 0.042750513 RMS 0.006827963 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 = 0.001807465 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59466 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316228 1.051281 0.872315 2 1 0 1.483853 1.391402 1.903447 3 6 0 1.670876 1.971894 -0.231609 4 1 0 2.575931 2.523518 -0.366279 5 6 0 0.507915 1.902532 -0.916950 6 1 0 0.224510 2.163750 -1.915725 7 6 0 -0.342540 1.268277 0.121308 8 1 0 -0.795234 1.937316 0.876653 9 6 0 1.397499 -0.428192 0.742786 10 8 0 0.955773 -1.215059 1.549991 11 8 0 1.937664 -0.808531 -0.455977 12 6 0 -1.374316 0.261879 -0.359310 13 8 0 -1.400077 -0.441045 -1.342875 14 8 0 -2.432912 0.275460 0.529514 15 6 0 -3.486525 -0.710233 0.331449 16 1 0 -3.782241 -0.751065 -0.721829 17 1 0 -3.114882 -1.681474 0.673506 18 1 0 -4.290829 -0.333141 0.971709 19 6 0 1.770898 -2.207728 -0.820847 20 1 0 1.890495 -2.856851 0.053238 21 1 0 0.772553 -2.314051 -1.262665 22 1 0 2.562827 -2.362392 -1.560227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098642 0.000000 3 C 1.480524 2.220453 0.000000 4 H 2.299663 2.761517 1.068433 0.000000 5 C 2.139969 3.027929 1.351659 2.228352 0.000000 6 H 3.194151 4.094941 2.228235 2.838907 1.070562 7 C 1.833742 2.554778 2.161821 3.214163 1.484430 8 H 2.289836 2.558626 2.703911 3.640503 2.217300 9 C 1.487354 2.159980 2.604725 3.366202 2.996391 10 O 2.392796 2.682804 3.720503 4.502662 4.000719 11 O 2.368426 3.257688 2.802192 3.393815 3.099442 12 C 3.062528 3.816415 3.494803 4.551869 2.558417 13 O 3.809517 4.713123 4.060535 5.054801 3.051918 14 O 3.843886 4.298147 4.505360 5.562798 3.658973 15 C 5.144113 5.620739 5.840345 6.906326 4.933619 16 H 5.637742 6.262108 6.114844 7.160703 5.048276 17 H 5.209819 5.666012 6.088498 7.151816 5.338474 18 H 5.776296 6.098290 6.504083 7.556660 5.620784 19 C 3.700629 4.523042 4.222137 4.820726 4.300999 20 H 4.034125 4.651482 4.842122 5.440054 5.050200 21 H 4.022335 4.925505 4.498821 5.240015 4.239001 22 H 4.373149 5.220363 4.620264 5.029692 4.777661 6 7 8 9 10 6 H 0.000000 7 C 2.296284 0.000000 8 H 2.981363 1.105935 0.000000 9 C 3.893809 2.508381 3.228254 0.000000 10 O 4.895128 3.145427 3.668362 1.210728 0.000000 11 O 3.728299 3.137789 4.096866 1.368747 2.270084 12 C 2.931857 1.519339 2.161025 3.061661 3.355009 13 O 3.122883 2.486765 3.308889 3.489496 3.810223 14 O 4.075135 2.349888 2.358869 3.900341 3.840079 15 C 5.203975 3.720659 3.814422 4.909423 4.633972 16 H 5.096626 4.076784 4.324899 5.392500 5.274963 17 H 5.713266 4.085564 4.303217 4.683706 4.189988 18 H 5.912701 4.344734 4.169316 5.693726 5.351544 19 C 4.764440 4.175749 5.162163 2.398150 2.696422 20 H 5.644356 4.691243 5.556545 2.572335 2.410281 21 H 4.558239 3.998986 5.010864 2.822916 3.025291 22 H 5.106865 4.944742 5.975152 3.225366 3.684081 11 12 13 14 15 11 O 0.000000 12 C 3.482001 0.000000 13 O 3.473061 1.209201 0.000000 14 O 4.609573 1.382324 2.255209 0.000000 15 C 5.481927 2.425609 2.688696 1.456338 0.000000 16 H 5.726369 2.637344 2.481233 2.107203 1.094765 17 H 5.250332 2.805869 2.923185 2.077356 1.094728 18 H 6.407684 3.260631 3.704779 2.004442 1.095005 19 C 1.455573 4.025462 3.667256 5.065739 5.586660 20 H 2.111194 4.533835 4.314292 5.360043 5.796353 21 H 2.067564 3.472825 2.869653 4.493604 4.822154 22 H 2.006161 4.881608 4.409470 6.023512 6.550017 16 17 18 19 20 16 H 0.000000 17 H 1.804990 0.000000 18 H 1.816974 1.813775 0.000000 19 C 5.741866 5.136232 6.593320 0.000000 20 H 6.100410 5.178807 6.739545 1.095303 0.000000 21 H 4.845779 4.388742 5.878288 1.096905 1.809979 22 H 6.599938 6.139185 7.582952 1.094420 1.816532 21 22 21 H 0.000000 22 H 1.815479 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792782 0.7442754 0.6156455 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5822447747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171723492151 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=3.36D-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=9.91D-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 -0.043323903 -0.001498100 -0.009356526 2 1 -0.005208904 0.000529222 -0.000654708 3 6 0.002823392 -0.003291474 -0.010198681 4 1 0.001652140 -0.002903968 -0.000863209 5 6 0.002127386 0.011688563 -0.004042288 6 1 -0.001343078 0.002572337 0.000663588 7 6 0.016792517 -0.003542703 0.014693787 8 1 -0.001595884 0.001557180 -0.001892437 9 6 0.000865607 -0.003216955 0.000120543 10 8 0.002982164 -0.003790112 0.000946448 11 8 0.001894148 -0.000922511 0.000363651 12 6 0.010531065 -0.003880865 0.007603967 13 8 0.004009338 0.004202755 0.003592230 14 8 0.004426441 0.001341683 0.000706171 15 6 0.001854537 0.001622040 -0.000923505 16 1 0.000194438 0.000211028 -0.000082282 17 1 0.000045593 0.000105963 -0.000062120 18 1 0.000193623 0.000223877 -0.000079112 19 6 0.000932849 -0.000838916 -0.000381119 20 1 0.000052591 -0.000124801 -0.000070117 21 1 0.000054585 0.000046277 -0.000019420 22 1 0.000039355 -0.000090523 -0.000064859 ------------------------------------------------------------------- Cartesian Forces: Max 0.043323903 RMS 0.006870786 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 = 0.000001584 at pt 29 Maximum DWI gradient std dev = 0.001609364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.77184 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296902 1.050570 0.868057 2 1 0 1.456571 1.394072 1.899902 3 6 0 1.672080 1.970282 -0.236076 4 1 0 2.584696 2.508067 -0.370636 5 6 0 0.508759 1.907783 -0.918756 6 1 0 0.217391 2.177393 -1.912308 7 6 0 -0.335228 1.266818 0.127628 8 1 0 -0.803513 1.945362 0.867080 9 6 0 1.397755 -0.429612 0.742841 10 8 0 0.956830 -1.216385 1.550333 11 8 0 1.938314 -0.808835 -0.455827 12 6 0 -1.369582 0.260172 -0.355890 13 8 0 -1.398655 -0.439612 -1.341624 14 8 0 -2.431368 0.275918 0.529781 15 6 0 -3.485645 -0.709475 0.331026 16 1 0 -3.781132 -0.749880 -0.722287 17 1 0 -3.114627 -1.680894 0.673155 18 1 0 -4.289753 -0.331901 0.971265 19 6 0 1.771338 -2.208103 -0.821013 20 1 0 1.890798 -2.857527 0.052858 21 1 0 0.772867 -2.313793 -1.262765 22 1 0 2.563057 -2.362867 -1.560571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099177 0.000000 3 C 1.485173 2.222805 0.000000 4 H 2.305878 2.769295 1.067796 0.000000 5 C 2.132765 3.017794 1.350286 2.229415 0.000000 6 H 3.188339 4.084373 2.229073 2.844333 1.069920 7 C 1.805228 2.523429 2.157876 3.211686 1.489319 8 H 2.283067 2.545313 2.710375 3.650827 2.216456 9 C 1.488889 2.160572 2.606343 3.358365 3.002438 10 O 2.391701 2.680751 3.722591 4.495732 4.007192 11 O 2.370963 3.261032 2.800475 3.380370 3.104504 12 C 3.038571 3.789652 3.491494 4.548578 2.561172 13 O 3.790694 4.692781 4.056998 5.049625 3.054064 14 O 3.822893 4.271249 4.505073 5.563644 3.661364 15 C 5.124346 5.595693 5.839934 6.906081 4.936320 16 H 5.617584 6.237463 6.113362 7.159724 5.050241 17 H 5.192348 5.644128 6.088542 7.149768 5.342444 18 H 5.756092 6.071374 6.503935 7.558053 5.622640 19 C 3.700946 4.525276 4.220296 4.806937 4.306295 20 H 4.036148 4.655773 4.841390 5.426826 5.055912 21 H 4.016710 4.921196 4.496217 5.227709 4.243795 22 H 4.376407 5.226258 4.617824 5.014220 4.782313 6 7 8 9 10 6 H 0.000000 7 C 2.301277 0.000000 8 H 2.970031 1.107476 0.000000 9 C 3.903787 2.501918 3.240604 0.000000 10 O 4.904526 3.140031 3.682700 1.210566 0.000000 11 O 3.741720 3.133329 4.105277 1.368510 2.270261 12 C 2.935414 1.522174 2.157766 3.056332 3.350537 13 O 3.128258 2.490277 3.304643 3.487837 3.809868 14 O 4.073737 2.353170 2.355998 3.899404 3.840361 15 C 5.203752 3.724544 3.811738 4.908718 4.634571 16 H 5.096398 4.082117 4.319333 5.391665 5.275482 17 H 5.716061 4.087990 4.304485 4.683178 4.190701 18 H 5.909814 4.348091 4.165411 5.692932 5.352033 19 C 4.778938 4.172843 5.170183 2.397548 2.696332 20 H 5.657967 4.687324 5.566868 2.571759 2.409995 21 H 4.571784 3.997729 5.016135 2.821893 3.025172 22 H 5.122482 4.942133 5.982317 3.225075 3.684034 11 12 13 14 15 11 O 0.000000 12 C 3.477778 0.000000 13 O 3.472222 1.209220 0.000000 14 O 4.608930 1.382770 2.254026 0.000000 15 C 5.481637 2.426890 2.688143 1.456710 0.000000 16 H 5.725954 2.640081 2.481137 2.107558 1.094721 17 H 5.250458 2.805683 2.923128 2.077622 1.094697 18 H 6.407252 3.261793 3.703985 2.004482 1.095015 19 C 1.455745 4.021704 3.667077 5.065347 5.586498 20 H 2.111435 4.529592 4.314093 5.359763 5.796348 21 H 2.067442 3.469554 2.869544 4.492988 4.821715 22 H 2.006434 4.878241 4.409309 6.023042 6.549706 16 17 18 19 20 16 H 0.000000 17 H 1.805069 0.000000 18 H 1.817009 1.813718 0.000000 19 C 5.741610 5.136453 6.593120 0.000000 20 H 6.100313 5.179143 6.739546 1.095296 0.000000 21 H 4.845291 4.388731 5.877832 1.096932 1.810050 22 H 6.599483 6.139277 7.582613 1.094402 1.816528 21 22 21 H 0.000000 22 H 1.815455 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2791039 0.7454589 0.6162179 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6933167235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174819604871 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.042965089 -0.001683005 -0.009645746 2 1 -0.005020521 0.000463005 -0.000687919 3 6 0.002609766 -0.003923729 -0.009737531 4 1 0.001584730 -0.002931726 -0.000763150 5 6 0.001595676 0.011799028 -0.004063002 6 1 -0.001319734 0.002540930 0.000655814 7 6 0.015714107 -0.002891167 0.013529453 8 1 -0.001456459 0.001385366 -0.001774310 9 6 0.000249641 -0.003104060 0.000134873 10 8 0.003329313 -0.004120643 0.001095402 11 8 0.001986311 -0.000886231 0.000531861 12 6 0.010643934 -0.003736452 0.007690292 13 8 0.004481166 0.004344015 0.003876807 14 8 0.004787477 0.001387504 0.000890696 15 6 0.002083012 0.001775557 -0.000969205 16 1 0.000223151 0.000234675 -0.000089563 17 1 0.000050011 0.000112402 -0.000069850 18 1 0.000211049 0.000241791 -0.000088060 19 6 0.001040288 -0.000841106 -0.000361700 20 1 0.000061481 -0.000129688 -0.000072572 21 1 0.000063455 0.000050863 -0.000018362 22 1 0.000047237 -0.000087331 -0.000064228 ------------------------------------------------------------------- Cartesian Forces: Max 0.042965089 RMS 0.006775128 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= -0.0005504938 Current lowest Hessian eigenvalue = 0.0000386533 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 = 0.001487276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.94901 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277412 1.049746 0.863609 2 1 0 1.429808 1.396424 1.896124 3 6 0 1.673191 1.968334 -0.240428 4 1 0 2.593267 2.492125 -0.374552 5 6 0 0.509377 1.913202 -0.920606 6 1 0 0.210271 2.191175 -1.908865 7 6 0 -0.328330 1.265647 0.133510 8 1 0 -0.811225 1.952662 0.857946 9 6 0 1.397719 -0.431011 0.742899 10 8 0 0.958034 -1.217857 1.550736 11 8 0 1.939009 -0.809133 -0.455612 12 6 0 -1.364710 0.258502 -0.352369 13 8 0 -1.397030 -0.438105 -1.340248 14 8 0 -2.429662 0.276400 0.530124 15 6 0 -3.484637 -0.708625 0.330573 16 1 0 -3.779832 -0.748533 -0.722796 17 1 0 -3.114341 -1.680265 0.672752 18 1 0 -4.288557 -0.330534 0.970760 19 6 0 1.771840 -2.208486 -0.821172 20 1 0 1.891161 -2.858244 0.052458 21 1 0 0.773241 -2.313506 -1.262862 22 1 0 2.563339 -2.363328 -1.560917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099772 0.000000 3 C 1.489745 2.225123 0.000000 4 H 2.311920 2.776719 1.067186 0.000000 5 C 2.125761 3.008026 1.349128 2.230678 0.000000 6 H 3.182493 4.073923 2.230130 2.850150 1.069294 7 C 1.777094 2.492982 2.153992 3.209065 1.494069 8 H 2.275454 2.531688 2.716430 3.660688 2.215580 9 C 1.490533 2.161129 2.607618 3.350039 3.008610 10 O 2.390852 2.678867 3.724450 4.488284 4.014020 11 O 2.373497 3.264112 2.798443 3.366441 3.109851 12 C 3.014213 3.762967 3.487822 4.544794 2.563812 13 O 3.771383 4.672324 4.053000 5.043936 3.055999 14 O 3.801536 4.244517 4.504420 5.563964 3.663563 15 C 5.104224 5.570812 5.839122 6.905282 4.938783 16 H 5.596982 6.212884 6.111424 7.158179 5.051859 17 H 5.174639 5.622450 6.088238 7.147201 5.346320 18 H 5.735562 6.044699 6.503400 7.558887 5.624215 19 C 3.701219 4.527258 4.218153 4.792698 4.311845 20 H 4.038198 4.659845 4.840366 5.413108 5.061904 21 H 4.010927 4.916692 4.493266 5.214948 4.248744 22 H 4.379613 5.231803 4.615122 4.998378 4.787219 6 7 8 9 10 6 H 0.000000 7 C 2.306077 0.000000 8 H 2.958984 1.109047 0.000000 9 C 3.913789 2.495846 3.251856 0.000000 10 O 4.914213 3.135452 3.696272 1.210392 0.000000 11 O 3.755307 3.129314 4.112996 1.368357 2.270419 12 C 2.939128 1.524633 2.154388 3.050583 3.346130 13 O 3.133665 2.493362 3.300150 3.485710 3.809479 14 O 4.072380 2.356165 2.353012 3.898019 3.840695 15 C 5.203486 3.728118 3.808898 4.907594 4.635239 16 H 5.096034 4.086936 4.313679 5.390372 5.276039 17 H 5.718902 4.090360 4.305439 4.682333 4.191529 18 H 5.906836 4.351113 4.161437 5.691726 5.352610 19 C 4.793599 4.170340 5.177530 2.397019 2.696215 20 H 5.671755 4.683929 5.576425 2.571313 2.409654 21 H 4.585456 3.996705 5.020812 2.820787 3.025051 22 H 5.138238 4.939868 5.988852 3.224916 3.683951 11 12 13 14 15 11 O 0.000000 12 C 3.473481 0.000000 13 O 3.471225 1.209219 0.000000 14 O 4.608183 1.383198 2.252806 0.000000 15 C 5.481252 2.428133 2.687550 1.457074 0.000000 16 H 5.725400 2.642753 2.480999 2.107903 1.094678 17 H 5.250565 2.805512 2.923061 2.077899 1.094664 18 H 6.406729 3.262899 3.703141 2.004500 1.095025 19 C 1.455942 4.017929 3.666801 5.064907 5.586291 20 H 2.111701 4.525338 4.313804 5.359447 5.796327 21 H 2.067319 3.466275 2.869355 4.492327 4.821224 22 H 2.006741 4.874849 4.409048 6.022514 6.549335 16 17 18 19 20 16 H 0.000000 17 H 1.805148 0.000000 18 H 1.817046 1.813660 0.000000 19 C 5.741272 5.136692 6.592886 0.000000 20 H 6.100169 5.179522 6.739548 1.095286 0.000000 21 H 4.844717 4.388724 5.877333 1.096960 1.810124 22 H 6.598926 6.139374 7.582224 1.094380 1.816519 21 22 21 H 0.000000 22 H 1.815426 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2789732 0.7466906 0.6168165 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8117252506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177831412367 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=8.94D-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=1.63D-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 -0.041673740 -0.001914444 -0.009657975 2 1 -0.004743051 0.000387885 -0.000697982 3 6 0.002272052 -0.004549716 -0.009165569 4 1 0.001490425 -0.002925755 -0.000658543 5 6 0.001064411 0.011785788 -0.004014767 6 1 -0.001271062 0.002484708 0.000637785 7 6 0.014099217 -0.002120945 0.012016406 8 1 -0.001311807 0.001214372 -0.001625084 9 6 -0.000434337 -0.002957651 0.000122071 10 8 0.003662367 -0.004424370 0.001250879 11 8 0.002048870 -0.000838236 0.000712111 12 6 0.010550736 -0.003515003 0.007630317 13 8 0.004948118 0.004396495 0.004109651 14 8 0.005108013 0.001404370 0.001100554 15 6 0.002308928 0.001924001 -0.001001884 16 1 0.000252878 0.000258116 -0.000096386 17 1 0.000054424 0.000117908 -0.000077707 18 1 0.000226373 0.000257330 -0.000097202 19 6 0.001146510 -0.000825438 -0.000333366 20 1 0.000071340 -0.000132377 -0.000073812 21 1 0.000073098 0.000053865 -0.000017436 22 1 0.000056235 -0.000080903 -0.000062061 ------------------------------------------------------------------- Cartesian Forces: Max 0.041673740 RMS 0.006547030 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 = 0.001443445 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 2.12619 # 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 1.257820 1.048763 0.859007 2 1 0 1.403570 1.398437 1.892163 3 6 0 1.674168 1.965992 -0.244688 4 1 0 2.601650 2.475542 -0.378061 5 6 0 0.509768 1.918848 -0.922506 6 1 0 0.203156 2.205244 -1.905387 7 6 0 -0.321995 1.264822 0.138875 8 1 0 -0.818472 1.959336 0.849264 9 6 0 1.397339 -0.432403 0.742948 10 8 0 0.959413 -1.219506 1.551217 11 8 0 1.939755 -0.809426 -0.455320 12 6 0 -1.359700 0.256876 -0.348742 13 8 0 -1.395160 -0.436524 -1.338732 14 8 0 -2.427768 0.276905 0.530564 15 6 0 -3.483472 -0.707665 0.330085 16 1 0 -3.778296 -0.746987 -0.723368 17 1 0 -3.114017 -1.679577 0.672285 18 1 0 -4.287223 -0.329021 0.970177 19 6 0 1.772418 -2.208875 -0.821324 20 1 0 1.891601 -2.859004 0.052034 21 1 0 0.773690 -2.313194 -1.262960 22 1 0 2.563691 -2.363765 -1.561262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100420 0.000000 3 C 1.494256 2.227437 0.000000 4 H 2.317739 2.783786 1.066607 0.000000 5 C 2.119061 2.998678 1.348142 2.232107 0.000000 6 H 3.176735 4.063658 2.231376 2.856320 1.068686 7 C 1.749596 2.463624 2.150216 3.206363 1.498702 8 H 2.267207 2.517879 2.722137 3.670154 2.214730 9 C 1.492243 2.161645 2.608517 3.341133 3.014946 10 O 2.390239 2.677152 3.726064 4.480227 4.021287 11 O 2.375996 3.266930 2.796042 3.351878 3.115542 12 C 2.989508 3.736373 3.483714 4.540444 2.566372 13 O 3.751592 4.651737 4.048431 5.037609 3.057739 14 O 3.779841 4.217930 4.503322 5.563690 3.665583 15 C 5.083763 5.546073 5.837813 6.903838 4.941004 16 H 5.575939 6.188342 6.108908 7.155951 5.053100 17 H 5.156710 5.600970 6.087506 7.144024 5.350124 18 H 5.714730 6.018247 6.502397 7.559093 5.625503 19 C 3.701423 4.528991 4.215647 4.777852 4.317709 20 H 4.040238 4.663695 4.838999 5.398752 5.068240 21 H 4.004982 4.912001 4.489897 5.201584 4.253909 22 H 4.382733 5.237002 4.612095 4.981997 4.792429 6 7 8 9 10 6 H 0.000000 7 C 2.310668 0.000000 8 H 2.948270 1.110627 0.000000 9 C 3.923893 2.490298 3.262137 0.000000 10 O 4.924322 3.131868 3.709265 1.210210 0.000000 11 O 3.769179 3.125873 4.120170 1.368286 2.270557 12 C 2.943094 1.526617 2.150934 3.044365 3.341831 13 O 3.139212 2.495914 3.295458 3.483025 3.809053 14 O 4.071131 2.358745 2.349889 3.896109 3.841090 15 C 5.203230 3.731247 3.805872 4.905970 4.635987 16 H 5.095566 4.091070 4.307889 5.388529 5.276637 17 H 5.721876 4.092603 4.306104 4.681107 4.192495 18 H 5.903801 4.353669 4.157334 5.690041 5.353294 19 C 4.808557 4.168347 5.184357 2.396556 2.696067 20 H 5.685855 4.681184 5.585380 2.571001 2.409248 21 H 4.599403 3.995981 5.025036 2.819571 3.024936 22 H 5.154260 4.938045 5.994903 3.224890 3.683824 11 12 13 14 15 11 O 0.000000 12 C 3.469116 0.000000 13 O 3.470034 1.209190 0.000000 14 O 4.607313 1.383600 2.251561 0.000000 15 C 5.480749 2.429311 2.686916 1.457423 0.000000 16 H 5.724671 2.645315 2.480805 2.108228 1.094638 17 H 5.250644 2.805347 2.922984 2.078183 1.094629 18 H 6.406097 3.263926 3.702248 2.004490 1.095036 19 C 1.456165 4.014153 3.666400 5.064411 5.586032 20 H 2.111989 4.521094 4.313402 5.359091 5.796290 21 H 2.067198 3.463006 2.869067 4.491623 4.820680 22 H 2.007081 4.871443 4.408660 6.021921 6.548896 16 17 18 19 20 16 H 0.000000 17 H 1.805225 0.000000 18 H 1.817085 1.813603 0.000000 19 C 5.740830 5.136951 6.592615 0.000000 20 H 6.099966 5.179958 6.739559 1.095275 0.000000 21 H 4.844042 4.388725 5.876792 1.096987 1.810205 22 H 6.598244 6.139479 7.581779 1.094355 1.816505 21 22 21 H 0.000000 22 H 1.815390 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788801 0.7479756 0.6174434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9373589943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180704021553 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=3.89D-09 Max=3.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039466175 -0.002182571 -0.009381731 2 1 -0.004388746 0.000307015 -0.000684496 3 6 0.001825565 -0.005157707 -0.008502731 4 1 0.001372267 -0.002887504 -0.000556181 5 6 0.000539471 0.011655929 -0.003895339 6 1 -0.001197651 0.002408979 0.000610563 7 6 0.011986961 -0.001236741 0.010201561 8 1 -0.001171372 0.001054210 -0.001455174 9 6 -0.001160368 -0.002794175 0.000084293 10 8 0.003971598 -0.004698062 0.001410210 11 8 0.002077402 -0.000782508 0.000899056 12 6 0.010240560 -0.003218076 0.007416898 13 8 0.005402426 0.004347192 0.004278553 14 8 0.005377619 0.001387605 0.001335427 15 6 0.002526773 0.002064411 -0.001019837 16 1 0.000283151 0.000280931 -0.000102593 17 1 0.000058651 0.000122301 -0.000085566 18 1 0.000238921 0.000269864 -0.000106437 19 6 0.001250758 -0.000792013 -0.000297470 20 1 0.000082227 -0.000132737 -0.000073815 21 1 0.000083509 0.000054805 -0.000016832 22 1 0.000066452 -0.000071149 -0.000058360 ------------------------------------------------------------------- Cartesian Forces: Max 0.039466175 RMS 0.006196420 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 = 0.001483740 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 2.30335 # 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 1.238219 1.047568 0.854298 2 1 0 1.377879 1.400082 1.888067 3 6 0 1.674961 1.963180 -0.248883 4 1 0 2.609843 2.458134 -0.381212 5 6 0 0.509914 1.924792 -0.924458 6 1 0 0.196066 2.219786 -1.901861 7 6 0 -0.316416 1.264426 0.143617 8 1 0 -0.825380 1.965522 0.841029 9 6 0 1.396554 -0.433807 0.742975 10 8 0 0.961002 -1.221370 1.551793 11 8 0 1.940556 -0.809718 -0.454936 12 6 0 -1.354558 0.255310 -0.345014 13 8 0 -1.392987 -0.434874 -1.337060 14 8 0 -2.425648 0.277431 0.531130 15 6 0 -3.482117 -0.706567 0.329559 16 1 0 -3.776466 -0.745196 -0.724016 17 1 0 -3.113644 -1.678819 0.671737 18 1 0 -4.285728 -0.327335 0.969496 19 6 0 1.773088 -2.209270 -0.821467 20 1 0 1.892142 -2.859812 0.051585 21 1 0 0.774238 -2.312862 -1.263063 22 1 0 2.564133 -2.364163 -1.561605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101113 0.000000 3 C 1.498698 2.229774 0.000000 4 H 2.323259 2.790490 1.066066 0.000000 5 C 2.112799 2.989813 1.347297 2.233668 0.000000 6 H 3.171213 4.053659 2.232781 2.862779 1.068101 7 C 1.723074 2.435599 2.146601 3.203651 1.503226 8 H 2.258595 2.504068 2.727566 3.679306 2.213959 9 C 1.493966 2.162113 2.608992 3.331545 3.021498 10 O 2.389860 2.675608 3.727402 4.471458 4.029098 11 O 2.378420 3.269477 2.793199 3.336501 3.121655 12 C 2.964543 3.709901 3.479087 4.535441 2.568887 13 O 3.731344 4.631005 4.043154 5.030486 3.059296 14 O 3.757854 4.191472 4.501684 5.562733 3.667431 15 C 5.062994 5.521456 5.835888 6.901631 4.942967 16 H 5.554470 6.163803 6.105662 7.152887 5.053916 17 H 5.138601 5.579684 6.086249 7.140125 5.353879 18 H 5.693647 5.992011 6.500825 7.558582 5.626484 19 C 3.701522 4.530473 4.212697 4.762210 4.323966 20 H 4.042225 4.667315 4.837220 5.383582 5.075002 21 H 3.998873 4.907133 4.486022 5.187438 4.259369 22 H 4.385720 5.241848 4.608661 4.964873 4.798010 6 7 8 9 10 6 H 0.000000 7 C 2.315023 0.000000 8 H 2.937933 1.112189 0.000000 9 C 3.934195 2.485456 3.271603 0.000000 10 O 4.935019 3.129526 3.721911 1.210020 0.000000 11 O 3.783482 3.123181 4.126970 1.368297 2.270671 12 C 2.947436 1.528010 2.147453 3.037634 3.337705 13 O 3.145046 2.497804 3.290615 3.479668 3.808584 14 O 4.070082 2.360758 2.346603 3.893580 3.841556 15 C 5.203058 3.733771 3.802620 4.903748 4.636829 16 H 5.095042 4.094302 4.301891 5.386016 5.277277 17 H 5.725095 4.094641 4.306511 4.679425 4.193626 18 H 5.900763 4.355596 4.153037 5.687793 5.354115 19 C 4.823981 4.167010 5.190839 2.396148 2.695885 20 H 5.700433 4.679266 5.593924 2.570822 2.408763 21 H 4.613810 3.995655 5.028971 2.818211 3.024839 22 H 5.170697 4.936800 6.000635 3.224996 3.683647 11 12 13 14 15 11 O 0.000000 12 C 3.464700 0.000000 13 O 3.468597 1.209126 0.000000 14 O 4.606295 1.383961 2.250311 0.000000 15 C 5.480097 2.430383 2.686242 1.457742 0.000000 16 H 5.723715 2.647696 2.480543 2.108523 1.094602 17 H 5.250683 2.805177 2.922896 2.078467 1.094591 18 H 6.405335 3.264839 3.701313 2.004447 1.095047 19 C 1.456412 4.010403 3.665836 5.063851 5.585710 20 H 2.112295 4.516894 4.312857 5.358690 5.796239 21 H 2.067078 3.459782 2.868655 4.490881 4.820081 22 H 2.007452 4.868046 4.408104 6.021252 6.548379 16 17 18 19 20 16 H 0.000000 17 H 1.805300 0.000000 18 H 1.817124 1.813546 0.000000 19 C 5.740258 5.137236 6.592305 0.000000 20 H 6.099694 5.180466 6.739590 1.095262 0.000000 21 H 4.843248 4.388746 5.876214 1.097015 1.810294 22 H 6.597409 6.139598 7.581276 1.094325 1.816486 21 22 21 H 0.000000 22 H 1.815347 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2788160 0.7493197 0.6181009 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0698828292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183388641672 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=2.13D-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 -0.036394115 -0.002468816 -0.008822884 2 1 -0.003969956 0.000223623 -0.000648625 3 6 0.001290376 -0.005733726 -0.007766653 4 1 0.001233051 -0.002817377 -0.000462579 5 6 0.000024054 0.011412493 -0.003700704 6 1 -0.001100084 0.002317813 0.000575355 7 6 0.009454896 -0.000244786 0.008149191 8 1 -0.001042059 0.000912600 -0.001274673 9 6 -0.001898607 -0.002629829 0.000026494 10 8 0.004245138 -0.004938298 0.001569759 11 8 0.002066363 -0.000723517 0.001086453 12 6 0.009702060 -0.002845077 0.007041292 13 8 0.005833488 0.004181290 0.004370006 14 8 0.005583817 0.001331959 0.001593670 15 6 0.002728859 0.002192196 -0.001020985 16 1 0.000313255 0.000302494 -0.000107966 17 1 0.000062406 0.000125318 -0.000093238 18 1 0.000247869 0.000278626 -0.000115586 19 6 0.001352340 -0.000741407 -0.000255813 20 1 0.000094183 -0.000130679 -0.000072597 21 1 0.000094678 0.000053160 -0.000016757 22 1 0.000077989 -0.000058058 -0.000053160 ------------------------------------------------------------------- Cartesian Forces: Max 0.036394115 RMS 0.005740535 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 = 0.001609909 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 2.48050 # 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 1.218753 1.046105 0.849540 2 1 0 1.352805 1.401319 1.883893 3 6 0 1.675506 1.959794 -0.253032 4 1 0 2.617820 2.439703 -0.384076 5 6 0 0.509783 1.931116 -0.926459 6 1 0 0.189051 2.235022 -1.898275 7 6 0 -0.311836 1.264582 0.147596 8 1 0 -0.832091 1.971383 0.833227 9 6 0 1.395285 -0.435251 0.742968 10 8 0 0.962843 -1.223501 1.552489 11 8 0 1.941418 -0.810012 -0.454438 12 6 0 -1.349311 0.253831 -0.341199 13 8 0 -1.390439 -0.433169 -1.335213 14 8 0 -2.423260 0.277974 0.531862 15 6 0 -3.480530 -0.705301 0.328988 16 1 0 -3.774269 -0.743102 -0.724756 17 1 0 -3.113215 -1.677976 0.671088 18 1 0 -4.284051 -0.325451 0.968693 19 6 0 1.773878 -2.209668 -0.821598 20 1 0 1.892817 -2.860672 0.051107 21 1 0 0.774913 -2.312521 -1.263177 22 1 0 2.564699 -2.364498 -1.561939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 C 1.503036 2.232147 0.000000 4 H 2.328371 2.796817 1.065570 0.000000 5 C 2.107144 2.981518 1.346565 2.235321 0.000000 6 H 3.166116 4.044029 2.234306 2.869427 1.067545 7 C 1.697987 2.409243 2.143211 3.201011 1.507621 8 H 2.249970 2.490510 2.732789 3.688229 2.213310 9 C 1.495639 2.162522 2.608981 3.321171 3.028332 10 O 2.389715 2.674243 3.728426 4.461871 4.037580 11 O 2.380708 3.271733 2.789820 3.320108 3.128284 12 C 2.939474 3.683638 3.473845 4.529679 2.571389 13 O 3.710697 4.610138 4.037005 5.022369 3.060680 14 O 3.735666 4.165160 4.499385 5.560980 3.669104 15 C 5.041989 5.496972 5.833197 6.898505 4.944637 16 H 5.532624 6.139256 6.101493 7.148783 5.054228 17 H 5.120391 5.558622 6.084342 7.135363 5.357594 18 H 5.672408 5.966026 6.498559 7.557240 5.627125 19 C 3.701476 4.531690 4.209199 4.745557 4.330707 20 H 4.044102 4.670684 4.834938 5.367401 5.082288 21 H 3.992609 4.902103 4.481533 5.172306 4.265222 22 H 4.388509 5.246315 4.604716 4.946770 4.804041 6 7 8 9 10 6 H 0.000000 7 C 2.319101 0.000000 8 H 2.928026 1.113698 0.000000 9 C 3.944809 2.481565 3.280433 0.000000 10 O 4.946504 3.128751 3.734489 1.209822 0.000000 11 O 3.798379 3.121464 4.133592 1.368388 2.270757 12 C 2.952313 1.528689 2.144010 3.030356 3.333860 13 O 3.151359 2.498892 3.285690 3.475500 3.808068 14 O 4.069370 2.362026 2.343134 3.890314 3.842109 15 C 5.203078 3.735500 3.799095 4.900804 4.637784 16 H 5.094533 4.096368 4.295596 5.382683 5.277959 17 H 5.728711 4.096390 4.306697 4.677190 4.194957 18 H 5.897809 4.356706 4.148472 5.684881 5.355110 19 C 4.840060 4.166527 5.197183 2.395779 2.695662 20 H 5.715680 4.678411 5.602285 2.570774 2.408181 21 H 4.628901 3.995869 5.032813 2.816669 3.024774 22 H 5.187717 4.936313 6.006236 3.225232 3.683407 11 12 13 14 15 11 O 0.000000 12 C 3.460271 0.000000 13 O 3.466849 1.209018 0.000000 14 O 4.605096 1.384264 2.249092 0.000000 15 C 5.479255 2.431292 2.685536 1.458015 0.000000 16 H 5.722466 2.649795 2.480194 2.108769 1.094572 17 H 5.250665 2.804989 2.922798 2.078740 1.094553 18 H 6.404417 3.265591 3.700348 2.004366 1.095059 19 C 1.456679 4.006734 3.665058 5.063219 5.585317 20 H 2.112616 4.512807 4.312125 5.358241 5.796179 21 H 2.066961 3.456665 2.868083 4.490116 4.819433 22 H 2.007852 4.864702 4.407329 6.020498 6.547773 16 17 18 19 20 16 H 0.000000 17 H 1.805370 0.000000 18 H 1.817162 1.813491 0.000000 19 C 5.739523 5.137556 6.591958 0.000000 20 H 6.099338 5.181072 6.739659 1.095247 0.000000 21 H 4.842316 4.388800 5.875611 1.097042 1.810392 22 H 6.596386 6.139742 7.580711 1.094292 1.816461 21 22 21 H 0.000000 22 H 1.815295 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787676 0.7507282 0.6187901 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2085265068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185846187927 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-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=7.38D-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 -0.032572438 -0.002744935 -0.008012800 2 1 -0.003500615 0.000141272 -0.000593561 3 6 0.000693088 -0.006258340 -0.006977233 4 1 0.001076040 -0.002715143 -0.000383979 5 6 -0.000477451 0.011056564 -0.003427102 6 1 -0.000979677 0.002214161 0.000533648 7 6 0.006639440 0.000839952 0.005955070 8 1 -0.000928013 0.000795051 -0.001093206 9 6 -0.002613530 -0.002480169 -0.000043323 10 8 0.004468404 -0.005140710 0.001724392 11 8 0.002008879 -0.000666347 0.001266833 12 6 0.008928208 -0.002394126 0.006495366 13 8 0.006226363 0.003883670 0.004369978 14 8 0.005712121 0.001232280 0.001870930 15 6 0.002904273 0.002300368 -0.001002985 16 1 0.000342072 0.000321862 -0.000112188 17 1 0.000065297 0.000126592 -0.000100430 18 1 0.000252241 0.000282703 -0.000124339 19 6 0.001450588 -0.000675112 -0.000210826 20 1 0.000107214 -0.000126197 -0.000070241 21 1 0.000106570 0.000048353 -0.000017449 22 1 0.000090926 -0.000041749 -0.000046554 ------------------------------------------------------------------- Cartesian Forces: Max 0.032572438 RMS 0.005207985 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 = 0.001811007 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 2.65761 # 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 1.199649 1.044315 0.844810 2 1 0 1.328519 1.402096 1.879706 3 6 0 1.675730 1.955715 -0.257146 4 1 0 2.625512 2.420063 -0.386757 5 6 0 0.509324 1.937902 -0.928493 6 1 0 0.182206 2.251186 -1.894618 7 6 0 -0.308538 1.265460 0.150644 8 1 0 -0.838758 1.977108 0.825841 9 6 0 1.393442 -0.436773 0.742915 10 8 0 0.964984 -1.225961 1.553336 11 8 0 1.942338 -0.810314 -0.453801 12 6 0 -1.344023 0.252493 -0.337347 13 8 0 -1.387426 -0.431444 -1.333180 14 8 0 -2.420561 0.278520 0.532812 15 6 0 -3.478663 -0.703832 0.328371 16 1 0 -3.771615 -0.740635 -0.725607 17 1 0 -3.112720 -1.677035 0.670315 18 1 0 -4.282170 -0.323341 0.967735 19 6 0 1.774818 -2.210066 -0.821716 20 1 0 1.893670 -2.861589 0.050595 21 1 0 0.775757 -2.312190 -1.263313 22 1 0 2.565431 -2.364739 -1.562258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102554 0.000000 3 C 1.507186 2.234543 0.000000 4 H 2.332922 2.802731 1.065132 0.000000 5 C 2.102296 2.973911 1.345929 2.237009 0.000000 6 H 3.161676 4.034911 2.235896 2.876093 1.067029 7 C 1.674933 2.385012 2.140108 3.198525 1.511825 8 H 2.241778 2.477572 2.737876 3.696995 2.212815 9 C 1.497184 2.162856 2.608411 3.309935 3.035515 10 O 2.389818 2.673080 3.729084 4.451382 4.046867 11 O 2.382776 3.273650 2.785797 3.302508 3.135530 12 C 2.914575 3.657785 3.467896 4.523053 2.573899 13 O 3.689778 4.589211 4.029801 5.013031 3.061901 14 O 3.713450 4.139100 4.496289 5.558298 3.670585 15 C 5.020889 5.472712 5.829561 6.894279 4.945959 16 H 5.510510 6.114763 6.096173 7.143393 5.053926 17 H 5.102227 5.537895 6.081637 7.129581 5.361265 18 H 5.651189 5.940426 6.495459 7.554931 5.627372 19 C 3.701232 4.532613 4.205031 4.727681 4.338032 20 H 4.045804 4.673763 4.832041 5.350021 5.090201 21 H 3.986225 4.896941 4.476308 5.155983 4.271578 22 H 4.391011 5.250344 4.600131 4.927448 4.810609 6 7 8 9 10 6 H 0.000000 7 C 2.322839 0.000000 8 H 2.918627 1.115108 0.000000 9 C 3.955856 2.478935 3.288832 0.000000 10 O 4.959000 3.129949 3.747317 1.209618 0.000000 11 O 3.814026 3.120999 4.140253 1.368558 2.270811 12 C 2.957912 1.528551 2.140700 3.022543 3.330469 13 O 3.158395 2.499043 3.280782 3.470364 3.807501 14 O 4.069180 2.362360 2.339481 3.886181 3.842766 15 C 5.203438 3.736226 3.795262 4.896996 4.638874 16 H 5.094142 4.096967 4.288912 5.378355 5.278683 17 H 5.732917 4.097776 4.306722 4.674293 4.196530 18 H 5.895074 4.356796 4.143583 5.681195 5.356330 19 C 4.856985 4.167150 5.203619 2.395430 2.695397 20 H 5.731791 4.678918 5.610719 2.570850 2.407483 21 H 4.644916 3.996818 5.036795 2.814902 3.024767 22 H 5.205477 4.936809 6.011918 3.225591 3.683093 11 12 13 14 15 11 O 0.000000 12 C 3.455906 0.000000 13 O 3.464704 1.208857 0.000000 14 O 4.603678 1.384482 2.247964 0.000000 15 C 5.478173 2.431959 2.684812 1.458215 0.000000 16 H 5.720838 2.651462 2.479738 2.108943 1.094553 17 H 5.250566 2.804773 2.922692 2.078987 1.094516 18 H 6.403312 3.266118 3.699383 2.004240 1.095072 19 C 1.456959 4.003246 3.663998 5.062510 5.584846 20 H 2.112940 4.508954 4.311152 5.357743 5.796123 21 H 2.066846 3.453763 2.867307 4.489353 4.818751 22 H 2.008273 4.861496 4.406267 6.019656 6.547073 16 17 18 19 20 16 H 0.000000 17 H 1.805432 0.000000 18 H 1.817198 1.813439 0.000000 19 C 5.738587 5.137928 6.591583 0.000000 20 H 6.098885 5.181811 6.739796 1.095233 0.000000 21 H 4.841229 4.388917 5.875008 1.097069 1.810504 22 H 6.595139 6.139928 7.580093 1.094256 1.816430 21 22 21 H 0.000000 22 H 1.815231 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787146 0.7522037 0.6195095 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3516947055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188052382435 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=3.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.96D-05 Max=9.04D-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 -0.028212930 -0.002974017 -0.007017727 2 1 -0.002998580 0.000064123 -0.000524976 3 6 0.000069871 -0.006702884 -0.006162485 4 1 0.000906155 -0.002580873 -0.000325913 5 6 -0.000954784 0.010590987 -0.003075203 6 1 -0.000839761 0.002099999 0.000487496 7 6 0.003753801 0.001983321 0.003760490 8 1 -0.000830317 0.000704553 -0.000919690 9 6 -0.003262873 -0.002358846 -0.000113687 10 8 0.004624119 -0.005298877 0.001866712 11 8 0.001897194 -0.000616551 0.001431127 12 6 0.007926491 -0.001864435 0.005777522 13 8 0.006560149 0.003443638 0.004266756 14 8 0.005747404 0.001085211 0.002157587 15 6 0.003037981 0.002378799 -0.000963645 16 1 0.000367850 0.000337633 -0.000114825 17 1 0.000066810 0.000125669 -0.000106690 18 1 0.000250986 0.000281117 -0.000132184 19 6 0.001544827 -0.000596350 -0.000165801 20 1 0.000121244 -0.000119479 -0.000066946 21 1 0.000119096 0.000039840 -0.000019165 22 1 0.000105267 -0.000022578 -0.000038753 ------------------------------------------------------------------- Cartesian Forces: Max 0.028212930 RMS 0.004641494 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 = 0.002049793 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 2.83468 # 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 1.181236 1.042156 0.840203 2 1 0 1.305356 1.402362 1.875578 3 6 0 1.675547 1.950822 -0.261220 4 1 0 2.632790 2.399124 -0.389404 5 6 0 0.508476 1.945212 -0.930519 6 1 0 0.175698 2.268472 -1.890895 7 6 0 -0.306805 1.267271 0.152588 8 1 0 -0.845515 1.982905 0.818863 9 6 0 1.390933 -0.438420 0.742809 10 8 0 0.967466 -1.228815 1.554366 11 8 0 1.943303 -0.810632 -0.453000 12 6 0 -1.338824 0.251383 -0.333557 13 8 0 -1.383863 -0.429764 -1.330963 14 8 0 -2.417517 0.279046 0.534038 15 6 0 -3.476477 -0.702128 0.327708 16 1 0 -3.768417 -0.737734 -0.726585 17 1 0 -3.112155 -1.675992 0.669394 18 1 0 -4.280080 -0.320995 0.966591 19 6 0 1.775947 -2.210458 -0.821818 20 1 0 1.894758 -2.862562 0.050047 21 1 0 0.776819 -2.311905 -1.263487 22 1 0 2.566387 -2.364839 -1.562548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103247 0.000000 3 C 1.511010 2.236908 0.000000 4 H 2.336730 2.808160 1.064763 0.000000 5 C 2.098470 2.967134 1.345380 2.238650 0.000000 6 H 3.158141 4.026486 2.237473 2.882507 1.066564 7 C 1.654617 2.363474 2.137335 3.196258 1.515720 8 H 2.234543 2.465749 2.742875 3.705638 2.212476 9 C 1.498520 2.163092 2.607213 3.297844 3.043101 10 O 2.390196 2.672160 3.729320 4.439988 4.057065 11 O 2.384522 3.275148 2.781026 3.283592 3.143474 12 C 2.890283 3.632729 3.461179 4.515488 2.576420 13 O 3.668821 4.568423 4.021384 5.002264 3.062975 14 O 3.691490 4.113557 4.492265 5.554555 3.671849 15 C 4.999947 5.448917 5.824803 6.888771 4.946857 16 H 5.488342 6.090520 6.089470 7.136458 5.052881 17 H 5.084359 5.517748 6.077986 7.122641 5.364868 18 H 5.630287 5.915514 6.491392 7.551526 5.627166 19 C 3.700742 4.533196 4.200072 4.708440 4.346020 20 H 4.047257 4.676488 4.828417 5.331337 5.098822 21 H 3.979798 4.891713 4.470246 5.138331 4.278543 22 H 4.393117 5.253829 4.594778 4.906733 4.817780 6 7 8 9 10 6 H 0.000000 7 C 2.326163 0.000000 8 H 2.909848 1.116362 0.000000 9 C 3.967425 2.477914 3.297013 0.000000 10 O 4.972699 3.133560 3.760719 1.209410 0.000000 11 O 3.830516 3.122083 4.147167 1.368801 2.270827 12 C 2.964410 1.527556 2.137661 3.014293 3.327794 13 O 3.166423 2.498180 3.276056 3.464115 3.806882 14 O 4.069752 2.361609 2.335690 3.881061 3.843544 15 C 5.204330 3.735776 3.791121 4.892190 4.640120 16 H 5.094010 4.095821 4.281780 5.372858 5.279440 17 H 5.737931 4.098765 4.306683 4.670628 4.198386 18 H 5.892752 4.355698 4.138359 5.676641 5.357831 19 C 4.874888 4.169163 5.210392 2.395081 2.695091 20 H 5.748907 4.681124 5.619495 2.571036 2.406653 21 H 4.662065 3.998751 5.041185 2.812882 3.024851 22 H 5.224058 4.938537 6.017896 3.226059 3.682697 11 12 13 14 15 11 O 0.000000 12 C 3.451738 0.000000 13 O 3.462067 1.208639 0.000000 14 O 4.601999 1.384582 2.247017 0.000000 15 C 5.476795 2.432286 2.684103 1.458311 0.000000 16 H 5.718733 2.652498 2.479157 2.109015 1.094546 17 H 5.250358 2.804530 2.922585 2.079187 1.094482 18 H 6.401990 3.266342 3.698468 2.004069 1.095086 19 C 1.457239 4.000106 3.662580 5.061731 5.584301 20 H 2.113251 4.505537 4.309878 5.357208 5.796097 21 H 2.066734 3.451255 2.866279 4.488643 4.818071 22 H 2.008704 4.858571 4.404840 6.018730 6.546288 16 17 18 19 20 16 H 0.000000 17 H 1.805482 0.000000 18 H 1.817228 1.813393 0.000000 19 C 5.737417 5.138375 6.591202 0.000000 20 H 6.098328 5.182733 6.740048 1.095219 0.000000 21 H 4.839985 4.389138 5.874454 1.097095 1.810630 22 H 6.593637 6.140188 7.579443 1.094217 1.816391 21 22 21 H 0.000000 22 H 1.815156 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2786262 0.7537409 0.6202523 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4964412627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190003174166 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=2.95D-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 -0.023645417 -0.003116332 -0.005942425 2 1 -0.002488253 -0.000003011 -0.000451070 3 6 -0.000531017 -0.007027930 -0.005364166 4 1 0.000731484 -0.002416672 -0.000292034 5 6 -0.001387295 0.010026403 -0.002656162 6 1 -0.000687520 0.001976673 0.000439733 7 6 0.001081917 0.003120190 0.001752934 8 1 -0.000746821 0.000640790 -0.000761587 9 6 -0.003799718 -0.002274919 -0.000170301 10 8 0.004694120 -0.005403508 0.001986798 11 8 0.001724463 -0.000579374 0.001568777 12 6 0.006736013 -0.001261177 0.004903875 13 8 0.006807897 0.002865085 0.004057682 14 8 0.005677822 0.000892533 0.002435248 15 6 0.003111323 0.002414347 -0.000901973 16 1 0.000388071 0.000347905 -0.000115318 17 1 0.000066369 0.000122087 -0.000111369 18 1 0.000243278 0.000273082 -0.000138330 19 6 0.001634313 -0.000511126 -0.000124953 20 1 0.000136041 -0.000111029 -0.000063079 21 1 0.000132068 0.000027251 -0.000022143 22 1 0.000120863 -0.000001271 -0.000030137 ------------------------------------------------------------------- Cartesian Forces: Max 0.023645417 RMS 0.004094421 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 = 0.002249999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 3.01169 # 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 1.163915 1.039627 0.835821 2 1 0 1.283818 1.402085 1.871579 3 6 0 1.674886 1.945053 -0.265234 4 1 0 2.639463 2.376996 -0.392214 5 6 0 0.507183 1.953046 -0.932472 6 1 0 0.169755 2.286936 -1.887126 7 6 0 -0.306815 1.270218 0.153321 8 1 0 -0.852429 1.988971 0.812316 9 6 0 1.387703 -0.440240 0.742652 10 8 0 0.970304 -1.232111 1.555603 11 8 0 1.944277 -0.810977 -0.452017 12 6 0 -1.333915 0.250632 -0.329997 13 8 0 -1.379689 -0.428238 -1.328595 14 8 0 -2.414126 0.279518 0.535592 15 6 0 -3.473960 -0.700182 0.327012 16 1 0 -3.764622 -0.734368 -0.727693 17 1 0 -3.111526 -1.674855 0.668312 18 1 0 -4.277808 -0.318434 0.965243 19 6 0 1.777302 -2.210835 -0.821905 20 1 0 1.896141 -2.863585 0.049460 21 1 0 0.778155 -2.311722 -1.263720 22 1 0 2.567630 -2.364743 -1.562795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103879 0.000000 3 C 1.514335 2.239134 0.000000 4 H 2.339629 2.813002 1.064475 0.000000 5 C 2.095827 2.961322 1.344917 2.240141 0.000000 6 H 3.155720 4.018950 2.238936 2.888309 1.066163 7 C 1.637689 2.345189 2.134884 3.194232 1.519143 8 H 2.228778 2.455611 2.747793 3.714131 2.212266 9 C 1.499589 2.163199 2.605366 3.285063 3.051095 10 O 2.390892 2.671540 3.729109 4.427836 4.068197 11 O 2.385839 3.276118 2.775457 3.263439 3.152127 12 C 2.867193 3.609059 3.453713 4.506997 2.578920 13 O 3.648184 4.548128 4.011692 4.989963 3.063938 14 O 3.670189 4.088987 4.487243 5.549685 3.672868 15 C 4.979529 5.426018 5.818817 6.881878 4.947264 16 H 5.466453 6.066910 6.081234 7.127793 5.050985 17 H 5.067136 5.498588 6.073301 7.114498 5.368355 18 H 5.610119 5.891801 6.486294 7.546964 5.626463 19 C 3.699973 4.533385 4.194255 4.687873 4.354691 20 H 4.048404 4.678782 4.824000 5.311430 5.108163 21 H 3.973465 4.886529 4.463321 5.119381 4.286187 22 H 4.394713 5.256624 4.588572 4.884619 4.825562 6 7 8 9 10 6 H 0.000000 7 C 2.329004 0.000000 8 H 2.901832 1.117397 0.000000 9 C 3.979525 2.478783 3.305165 0.000000 10 O 4.987680 3.139916 3.774944 1.209203 0.000000 11 O 3.847796 3.124935 4.154494 1.369107 2.270796 12 C 2.971903 1.525806 2.135072 3.005842 3.326174 13 O 3.175674 2.496374 3.271758 3.456684 3.806215 14 O 4.071330 2.359741 2.331889 3.874898 3.844452 15 C 5.205952 3.734093 3.786752 4.886317 4.641536 16 H 5.094299 4.092796 4.274233 5.366086 5.280218 17 H 5.743940 4.099399 4.306725 4.666141 4.200553 18 H 5.891076 4.353369 4.132884 5.671191 5.359665 19 C 4.893756 4.172809 5.217714 2.394710 2.694753 20 H 5.767030 4.685309 5.628844 2.571308 2.405690 21 H 4.680432 4.001932 5.046256 2.810609 3.025072 22 H 5.243387 4.941702 6.024349 3.226612 3.682215 11 12 13 14 15 11 O 0.000000 12 C 3.447962 0.000000 13 O 3.458848 1.208370 0.000000 14 O 4.600025 1.384534 2.246368 0.000000 15 C 5.475075 2.432181 2.683460 1.458274 0.000000 16 H 5.716065 2.652683 2.478448 2.108954 1.094557 17 H 5.250007 2.804287 2.922490 2.079315 1.094454 18 H 6.400435 3.266189 3.697681 2.003860 1.095099 19 C 1.457498 3.997557 3.660735 5.060902 5.583711 20 H 2.113526 4.502843 4.308249 5.356662 5.796148 21 H 2.066625 3.449397 2.864963 4.488063 4.817465 22 H 2.009125 4.856133 4.402979 6.017743 6.545452 16 17 18 19 20 16 H 0.000000 17 H 1.805513 0.000000 18 H 1.817248 1.813355 0.000000 19 C 5.736005 5.138936 6.590860 0.000000 20 H 6.097686 5.183897 6.740482 1.095209 0.000000 21 H 4.838615 4.389530 5.874031 1.097120 1.810770 22 H 6.591884 6.140570 7.578811 1.094177 1.816344 21 22 21 H 0.000000 22 H 1.815069 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2784610 0.7553217 0.6210034 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6381689644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191716783642 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=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.74D-04 Max=2.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.39D-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 -0.019283031 -0.003143741 -0.004914446 2 1 -0.002000773 -0.000055353 -0.000381273 3 6 -0.001052627 -0.007189496 -0.004637112 4 1 0.000563932 -0.002228913 -0.000282161 5 6 -0.001743682 0.009387615 -0.002197112 6 1 -0.000535094 0.001845546 0.000393930 7 6 -0.001084734 0.004151961 0.000130383 8 1 -0.000672821 0.000599190 -0.000623521 9 6 -0.004181813 -0.002228437 -0.000198821 10 8 0.004664528 -0.005443029 0.002073493 11 8 0.001488585 -0.000558025 0.001669119 12 6 0.005444002 -0.000603139 0.003922060 13 8 0.006941084 0.002180847 0.003759141 14 8 0.005501814 0.000665481 0.002674536 15 6 0.003106466 0.002393623 -0.000819832 16 1 0.000399683 0.000350550 -0.000113105 17 1 0.000063548 0.000115592 -0.000113676 18 1 0.000229104 0.000258536 -0.000141749 19 6 0.001718213 -0.000428696 -0.000092876 20 1 0.000151154 -0.000101766 -0.000059176 21 1 0.000145158 0.000010671 -0.000026512 22 1 0.000137305 0.000020982 -0.000021289 ------------------------------------------------------------------- Cartesian Forces: Max 0.019283031 RMS 0.003615429 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 = 0.002325366 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.18865 # 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 1.148037 1.036786 0.831733 2 1 0 1.264447 1.401296 1.867752 3 6 0 1.673724 1.938451 -0.269170 4 1 0 2.645335 2.354033 -0.395401 5 6 0 0.505431 1.961325 -0.934269 6 1 0 0.164596 2.306416 -1.883341 7 6 0 -0.308516 1.274412 0.152897 8 1 0 -0.859462 1.995448 0.806254 9 6 0 1.383774 -0.442268 0.742462 10 8 0 0.973464 -1.235852 1.557053 11 8 0 1.945200 -0.811359 -0.450848 12 6 0 -1.329527 0.250396 -0.326878 13 8 0 -1.374911 -0.426995 -1.326134 14 8 0 -2.410435 0.279891 0.537493 15 6 0 -3.471150 -0.698024 0.326306 16 1 0 -3.760253 -0.730572 -0.728910 17 1 0 -3.110857 -1.673653 0.667078 18 1 0 -4.275417 -0.315720 0.963697 19 6 0 1.778913 -2.211193 -0.821980 20 1 0 1.897874 -2.864644 0.048836 21 1 0 0.779811 -2.311714 -1.264040 22 1 0 2.569220 -2.364393 -1.562980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104425 0.000000 3 C 1.517015 2.241088 0.000000 4 H 2.341559 2.817165 1.064270 0.000000 5 C 2.094392 2.956528 1.344540 2.241381 0.000000 6 H 3.154480 4.012431 2.240182 2.893147 1.065830 7 C 1.624448 2.330459 2.132689 3.192405 1.521936 8 H 2.224800 2.447608 2.752602 3.722387 2.212130 9 C 1.500380 2.163156 2.602940 3.271937 3.059440 10 O 2.391954 2.671283 3.728492 4.415258 4.080157 11 O 2.386655 3.276458 2.769145 3.242372 3.161394 12 C 2.845893 3.587432 3.445632 4.497723 2.581332 13 O 3.628265 4.528770 4.000836 4.976219 3.064852 14 O 3.649958 4.065943 4.481282 5.543751 3.673633 15 C 4.960031 5.404542 5.811654 6.873667 4.947159 16 H 5.445225 6.044429 6.071504 7.117414 5.048222 17 H 5.050918 5.480895 6.067625 7.105270 5.371678 18 H 5.591113 5.869885 6.480242 7.541322 5.625275 19 C 3.698938 4.533146 4.187626 4.666256 4.363975 20 H 4.049239 4.680591 4.818827 5.290618 5.118142 21 H 3.967405 4.881540 4.455643 5.099403 4.294520 22 H 4.395728 5.258590 4.581520 4.861335 4.833874 6 7 8 9 10 6 H 0.000000 7 C 2.331337 0.000000 8 H 2.894705 1.118173 0.000000 9 C 3.992055 2.481617 3.313403 0.000000 10 O 5.003822 3.149055 3.790068 1.209002 0.000000 11 O 3.865632 3.129566 4.162283 1.369459 2.270712 12 C 2.980302 1.523567 2.133109 2.997545 3.325943 13 O 3.186236 2.493896 3.268179 3.448139 3.805507 14 O 4.074068 2.356916 2.328279 3.867758 3.845485 15 C 5.208440 3.731331 3.782334 4.879435 4.643123 16 H 5.095140 4.088036 4.266439 5.358085 5.281005 17 H 5.751016 4.099828 4.307023 4.660869 4.203024 18 H 5.890241 4.349968 4.127352 5.664927 5.361853 19 C 4.913380 4.178180 5.225706 2.394308 2.694409 20 H 5.785968 4.691564 5.638890 2.571638 2.404624 21 H 4.699910 4.006553 5.052225 2.808140 3.025483 22 H 5.263203 4.946362 6.031363 3.227214 3.681664 11 12 13 14 15 11 O 0.000000 12 C 3.444783 0.000000 13 O 3.454996 1.208069 0.000000 14 O 4.597739 1.384330 2.246131 0.000000 15 C 5.472994 2.431604 2.682952 1.458092 0.000000 16 H 5.712797 2.651860 2.477639 2.108749 1.094587 17 H 5.249478 2.804113 2.922423 2.079355 1.094436 18 H 6.398646 3.265630 3.697113 2.003637 1.095111 19 C 1.457712 3.995866 3.658434 5.060070 5.583136 20 H 2.113741 4.501195 4.306251 5.356157 5.796348 21 H 2.066513 3.448476 2.863364 4.487718 4.817039 22 H 2.009515 4.854410 4.400657 6.016743 6.544636 16 17 18 19 20 16 H 0.000000 17 H 1.805519 0.000000 18 H 1.817255 1.813330 0.000000 19 C 5.734393 5.139659 6.590628 0.000000 20 H 6.097012 5.185370 6.741180 1.095203 0.000000 21 H 4.837206 4.390175 5.873852 1.097144 1.810922 22 H 6.589938 6.141136 7.578273 1.094137 1.816289 21 22 21 H 0.000000 22 H 1.814973 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2781730 0.7569154 0.6217399 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7713124074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193228005371 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=3.01D-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 -0.015497499 -0.003056476 -0.004042126 2 1 -0.001567864 -0.000089887 -0.000323192 3 6 -0.001444358 -0.007157442 -0.004033925 4 1 0.000416606 -0.002029101 -0.000290941 5 6 -0.001991990 0.008713417 -0.001738352 6 1 -0.000397472 0.001708855 0.000353644 7 6 -0.002567093 0.004969569 -0.000977448 8 1 -0.000603270 0.000571223 -0.000506017 9 6 -0.004387749 -0.002207548 -0.000190598 10 8 0.004533094 -0.005407108 0.002118288 11 8 0.001196505 -0.000551720 0.001724463 12 6 0.004179302 0.000071391 0.002914406 13 8 0.006940431 0.001459490 0.003411596 14 8 0.005233964 0.000426237 0.002839357 15 6 0.003015525 0.002309218 -0.000723082 16 1 0.000400105 0.000343995 -0.000107873 17 1 0.000058427 0.000106408 -0.000112915 18 1 0.000209868 0.000238650 -0.000141427 19 6 0.001795657 -0.000359830 -0.000073027 20 1 0.000165955 -0.000092858 -0.000055795 21 1 0.000157928 -0.000009187 -0.000032169 22 1 0.000153929 0.000042703 -0.000012869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015497499 RMS 0.003226820 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 = 0.002278237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17696 NET REACTION COORDINATE UP TO THIS POINT = 3.36561 # 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 1.133740 1.033732 0.827947 2 1 0 1.247569 1.400095 1.864082 3 6 0 1.672109 1.931184 -0.273035 4 1 0 2.650301 2.330719 -0.399146 5 6 0 0.503268 1.969917 -0.935836 6 1 0 0.160323 2.326579 -1.879555 7 6 0 -0.311605 1.279808 0.151553 8 1 0 -0.866484 2.002370 0.800755 9 6 0 1.379245 -0.444519 0.742274 10 8 0 0.976870 -1.239989 1.558699 11 8 0 1.945993 -0.811787 -0.449514 12 6 0 -1.325833 0.250810 -0.324384 13 8 0 -1.369608 -0.426141 -1.323643 14 8 0 -2.406530 0.280130 0.539713 15 6 0 -3.468135 -0.695722 0.325618 16 1 0 -3.755426 -0.726455 -0.730197 17 1 0 -3.110179 -1.672434 0.665725 18 1 0 -4.272991 -0.312942 0.961996 19 6 0 1.780795 -2.211535 -0.822051 20 1 0 1.899992 -2.865732 0.048172 21 1 0 0.781819 -2.311962 -1.264473 22 1 0 2.571204 -2.363746 -1.563091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104878 0.000000 3 C 1.519020 2.242668 0.000000 4 H 2.342625 2.820624 1.064139 0.000000 5 C 2.094007 2.952663 1.344245 2.242312 0.000000 6 H 3.154292 4.006906 2.241147 2.896829 1.065563 7 C 1.614646 2.319104 2.130654 3.190701 1.524036 8 H 2.222587 2.441847 2.757271 3.730328 2.212018 9 C 1.500946 2.162960 2.600113 3.258891 3.068044 10 O 2.393410 2.671438 3.727592 4.402668 4.092737 11 O 2.386965 3.276118 2.762254 3.220859 3.171095 12 C 2.826717 3.568282 3.437143 4.487901 2.583566 13 O 3.609338 4.510692 3.989085 4.961315 3.065804 14 O 3.631047 4.044837 4.474576 5.536958 3.674173 15 C 4.941720 5.384903 5.803544 6.864393 4.946609 16 H 5.424944 6.023492 6.060543 7.105579 5.044719 17 H 5.035921 5.465021 6.061156 7.095232 5.374823 18 H 5.573530 5.850199 6.473454 7.534827 5.623687 19 C 3.697693 4.532495 4.180353 4.644025 4.373736 20 H 4.049816 4.681930 4.813056 5.269361 5.128607 21 H 3.961785 4.876900 4.447455 5.078829 4.303497 22 H 4.396159 5.259660 4.573733 4.837254 4.842566 6 7 8 9 10 6 H 0.000000 7 C 2.333206 0.000000 8 H 2.888513 1.118682 0.000000 9 C 4.004840 2.486208 3.321745 0.000000 10 O 5.020831 3.160633 3.805959 1.208812 0.000000 11 O 3.883681 3.135730 4.170453 1.369835 2.270568 12 C 2.989320 1.521188 2.131878 2.989764 3.327300 13 O 3.197999 2.491153 3.265558 3.438683 3.804760 14 O 4.077934 2.353452 2.325080 3.859823 3.846620 15 C 5.211794 3.727828 3.778101 4.871734 4.644866 16 H 5.096581 4.081971 4.258673 5.349066 5.281797 17 H 5.759057 4.100259 4.307736 4.654950 4.205755 18 H 5.890310 4.345831 4.122009 5.658034 5.364373 19 C 4.933429 4.185155 5.234366 2.393888 2.694099 20 H 5.805400 4.699718 5.649619 2.572008 2.403516 21 H 4.720238 4.012670 5.059203 2.805583 3.026132 22 H 5.283147 4.952381 6.038910 3.227832 3.681074 11 12 13 14 15 11 O 0.000000 12 C 3.442328 0.000000 13 O 3.450512 1.207766 0.000000 14 O 4.595140 1.383990 2.246358 0.000000 15 C 5.470565 2.430614 2.682639 1.457782 0.000000 16 H 5.708962 2.650029 2.476792 2.108413 1.094634 17 H 5.248747 2.804118 2.922400 2.079305 1.094428 18 H 6.396637 3.264709 3.696835 2.003431 1.095121 19 C 1.457865 3.995242 3.655717 5.059296 5.582660 20 H 2.113882 4.500842 4.303924 5.355762 5.796784 21 H 2.066394 3.448734 2.861548 4.487716 4.816921 22 H 2.009855 4.853576 4.397914 6.015787 6.543939 16 17 18 19 20 16 H 0.000000 17 H 1.805496 0.000000 18 H 1.817245 1.813319 0.000000 19 C 5.732682 5.140596 6.590584 0.000000 20 H 6.096402 5.187209 6.742219 1.095202 0.000000 21 H 4.835895 4.391163 5.874040 1.097167 1.811079 22 H 6.587920 6.141958 7.577919 1.094100 1.816228 21 22 21 H 0.000000 22 H 1.814870 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2777255 0.7584886 0.6224381 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8911561588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194575677580 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.52D-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=3.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.79D-05 Max=8.13D-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=1.36D-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 -0.012472113 -0.002884932 -0.003372664 2 1 -0.001210516 -0.000107058 -0.000279791 3 6 -0.001683113 -0.006936055 -0.003579930 4 1 0.000298125 -0.001831049 -0.000309393 5 6 -0.002117302 0.008044560 -0.001318258 6 1 -0.000286499 0.001570142 0.000321188 7 6 -0.003380445 0.005499707 -0.001574405 8 1 -0.000535503 0.000547178 -0.000406099 9 6 -0.004427806 -0.002192253 -0.000147467 10 8 0.004312495 -0.005291427 0.002119494 11 8 0.000864602 -0.000555648 0.001732849 12 6 0.003067363 0.000708448 0.001976215 13 8 0.006806678 0.000788009 0.003067529 14 8 0.004901533 0.000202225 0.002899850 15 6 0.002848292 0.002165462 -0.000620390 16 1 0.000388551 0.000328110 -0.000099794 17 1 0.000051804 0.000095335 -0.000108813 18 1 0.000188259 0.000215702 -0.000136811 19 6 0.001865807 -0.000312675 -0.000065981 20 1 0.000179836 -0.000085238 -0.000053232 21 1 0.000169967 -0.000031124 -0.000038744 22 1 0.000169986 0.000062581 -0.000005354 ------------------------------------------------------------------- Cartesian Forces: Max 0.012472113 RMS 0.002918321 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 = 0.002227233 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17700 NET REACTION COORDINATE UP TO THIS POINT = 3.54261 # 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 1.120913 1.030567 0.824404 2 1 0 1.233157 1.398626 1.860510 3 6 0 1.670142 1.923472 -0.276880 4 1 0 2.654392 2.307462 -0.403555 5 6 0 0.500788 1.978699 -0.937135 6 1 0 0.156870 2.347067 -1.875751 7 6 0 -0.315656 1.286221 0.149625 8 1 0 -0.873340 2.009677 0.795894 9 6 0 1.374258 -0.446985 0.742126 10 8 0 0.980425 -1.244445 1.560510 11 8 0 1.946580 -0.812266 -0.448048 12 6 0 -1.322876 0.251947 -0.322608 13 8 0 -1.363895 -0.425720 -1.321161 14 8 0 -2.402501 0.280219 0.542174 15 6 0 -3.465016 -0.693361 0.324971 16 1 0 -3.750308 -0.722164 -0.731501 17 1 0 -3.109519 -1.671242 0.664304 18 1 0 -4.270594 -0.310181 0.960201 19 6 0 1.782956 -2.211875 -0.822127 20 1 0 1.902519 -2.866847 0.047465 21 1 0 0.784200 -2.312541 -1.265047 22 1 0 2.573615 -2.362777 -1.563120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105252 0.000000 3 C 1.520447 2.243848 0.000000 4 H 2.343054 2.823452 1.064068 0.000000 5 C 2.094404 2.949519 1.344015 2.242945 0.000000 6 H 3.154899 4.002197 2.241832 2.899404 1.065352 7 C 1.607612 2.310537 2.128706 3.189063 1.525500 8 H 2.221827 2.438056 2.761807 3.737947 2.211916 9 C 1.501370 2.162631 2.597111 3.246275 3.076818 10 O 2.395259 2.672021 3.726581 4.390416 4.105720 11 O 2.386817 3.275127 2.754992 3.199325 3.181039 12 C 2.809625 3.551645 3.428447 4.477762 2.585549 13 O 3.591447 4.493990 3.976758 4.945595 3.066879 14 O 3.613464 4.025774 4.467388 5.529583 3.674544 15 C 4.924642 5.367226 5.794816 6.854403 4.945746 16 H 5.405710 6.004265 6.048748 7.092698 5.040710 17 H 5.022146 5.451039 6.054169 7.084707 5.377823 18 H 5.557373 5.832825 6.466214 7.527770 5.621827 19 C 3.696322 4.531505 4.172663 4.621581 4.383844 20 H 4.050231 4.682887 4.806907 5.248066 5.139416 21 H 3.956710 4.872723 4.439051 5.058084 4.313072 22 H 4.396066 5.259869 4.565371 4.812717 4.851483 6 7 8 9 10 6 H 0.000000 7 C 2.334699 0.000000 8 H 2.883201 1.118957 0.000000 9 C 4.017715 2.492162 3.330132 0.000000 10 O 5.038361 3.174065 3.822354 1.208635 0.000000 11 O 3.901638 3.143020 4.178840 1.370218 2.270361 12 C 2.998571 1.518954 2.131371 2.982734 3.330243 13 O 3.210708 2.488526 3.264005 3.428569 3.803968 14 O 4.082720 2.349694 2.322441 3.851327 3.847830 15 C 5.215883 3.723971 3.774250 4.863465 4.646740 16 H 5.098581 4.075148 4.251216 5.339333 5.282606 17 H 5.767840 4.100873 4.308942 4.648561 4.208679 18 H 5.891183 4.341322 4.117047 5.650720 5.367161 19 C 4.953607 4.193465 5.243606 2.393483 2.693871 20 H 5.825027 4.709427 5.660920 2.572420 2.402447 21 H 4.741144 4.020208 5.067197 2.803072 3.027062 22 H 5.302926 4.959493 6.046883 3.228448 3.680487 11 12 13 14 15 11 O 0.000000 12 C 3.440586 0.000000 13 O 3.445430 1.207487 0.000000 14 O 4.592229 1.383560 2.247014 0.000000 15 C 5.467821 2.429347 2.682553 1.457385 0.000000 16 H 5.704647 2.647359 2.475994 2.107986 1.094693 17 H 5.247790 2.804415 2.922431 2.079180 1.094430 18 H 6.394412 3.263530 3.696872 2.003270 1.095126 19 C 1.457948 3.995764 3.652677 5.058646 5.582376 20 H 2.113948 4.501888 4.301359 5.355554 5.797540 21 H 2.066262 3.450299 2.859642 4.488153 4.817233 22 H 2.010135 4.853689 4.394851 6.014933 6.543462 16 17 18 19 20 16 H 0.000000 17 H 1.805445 0.000000 18 H 1.817219 1.813322 0.000000 19 C 5.731009 5.141796 6.590797 0.000000 20 H 6.095974 5.189458 6.743660 1.095205 0.000000 21 H 4.834846 4.392574 5.874702 1.097189 1.811237 22 H 6.585985 6.143097 7.577829 1.094067 1.816161 21 22 21 H 0.000000 22 H 1.814766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2771023 0.7600181 0.6230811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9954043363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195791614865 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=3.00D-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=6.55D-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=1.35D-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 -0.010172211 -0.002669994 -0.002890479 2 1 -0.000932308 -0.000110540 -0.000249511 3 6 -0.001781439 -0.006565669 -0.003262109 4 1 0.000209186 -0.001645689 -0.000328910 5 6 -0.002130677 0.007408527 -0.000957711 6 1 -0.000205938 0.001433723 0.000296907 7 6 -0.003685129 0.005734724 -0.001777402 8 1 -0.000469969 0.000519896 -0.000320011 9 6 -0.004336730 -0.002164254 -0.000080723 10 8 0.004025068 -0.005099538 0.002082563 11 8 0.000513643 -0.000563609 0.001697644 12 6 0.002179501 0.001253909 0.001181834 13 8 0.006560571 0.000237402 0.002766817 14 8 0.004532050 0.000016385 0.002845298 15 6 0.002629579 0.001977539 -0.000519969 16 1 0.000366514 0.000304356 -0.000089531 17 1 0.000045005 0.000083478 -0.000101666 18 1 0.000167156 0.000192087 -0.000128074 19 6 0.001927868 -0.000289477 -0.000069071 20 1 0.000192391 -0.000079181 -0.000051346 21 1 0.000181007 -0.000053910 -0.000045697 22 1 0.000184862 0.000079836 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172211 RMS 0.002664033 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 = 0.002257180 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17706 NET REACTION COORDINATE UP TO THIS POINT = 3.71967 # 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 1.109307 1.027361 0.821019 2 1 0 1.220914 1.397027 1.856957 3 6 0 1.667938 1.915517 -0.280775 4 1 0 2.657732 2.284482 -0.408661 5 6 0 0.498091 1.987591 -0.938157 6 1 0 0.154056 2.367620 -1.871876 7 6 0 -0.320280 1.293406 0.147418 8 1 0 -0.879917 2.017244 0.791725 9 6 0 1.368948 -0.449643 0.742051 10 8 0 0.984042 -1.249136 1.562455 11 8 0 1.946895 -0.812801 -0.446486 12 6 0 -1.320585 0.253803 -0.321533 13 8 0 -1.357882 -0.425703 -1.318688 14 8 0 -2.398427 0.280166 0.544780 15 6 0 -3.461875 -0.691017 0.324380 16 1 0 -3.745068 -0.717843 -0.732774 17 1 0 -3.108885 -1.670109 0.662867 18 1 0 -4.268256 -0.307490 0.958385 19 6 0 1.785405 -2.212234 -0.822219 20 1 0 1.905475 -2.867994 0.046714 21 1 0 0.786974 -2.313519 -1.265782 22 1 0 2.576479 -2.361477 -1.563064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105566 0.000000 3 C 1.521460 2.244674 0.000000 4 H 2.343093 2.825782 1.064041 0.000000 5 C 2.095311 2.946845 1.343833 2.243337 0.000000 6 H 3.156023 3.998053 2.242283 2.901086 1.065182 7 C 1.602573 2.304027 2.126824 3.187477 1.526465 8 H 2.222102 2.435750 2.766256 3.745304 2.211849 9 C 1.501729 2.162202 2.594138 3.234276 3.085709 10 O 2.397468 2.673016 3.725619 4.378697 4.118933 11 O 2.386277 3.273567 2.747544 3.178031 3.191076 12 C 2.794315 3.537230 3.419682 4.467467 2.587244 13 O 3.574460 4.478532 3.964109 4.929342 3.068131 14 O 3.597055 4.008592 4.459959 5.521872 3.674808 15 C 4.908684 5.351376 5.785777 6.844015 4.944722 16 H 5.387482 5.986681 6.036515 7.079184 5.036462 17 H 5.009441 5.438780 6.046918 7.073955 5.380736 18 H 5.542462 5.817542 6.458768 7.520402 5.619816 19 C 3.694904 4.530276 4.164768 4.599178 4.394218 20 H 4.050583 4.683589 4.800589 5.226975 5.150476 21 H 3.952229 4.869081 4.430698 5.037460 4.323233 22 H 4.395529 5.259321 4.556577 4.787921 4.860515 6 7 8 9 10 6 H 0.000000 7 C 2.335910 0.000000 8 H 2.878651 1.119047 0.000000 9 C 4.030577 2.499060 3.338472 0.000000 10 O 5.056128 3.188747 3.838959 1.208471 0.000000 11 O 3.919322 3.151018 4.187265 1.370594 2.270092 12 C 3.007716 1.517004 2.131491 2.976514 3.334598 13 O 3.224070 2.486246 3.263477 3.418014 3.803109 14 O 4.088136 2.345900 2.320408 3.842480 3.849094 15 C 5.220513 3.720063 3.770888 4.854849 4.648711 16 H 5.101059 4.068050 4.244276 5.329183 5.283449 17 H 5.777107 4.101759 4.310623 4.641853 4.211714 18 H 5.892660 4.336710 4.112542 5.643144 5.370125 19 C 4.973745 4.202811 5.253308 2.393137 2.693773 20 H 5.844665 4.720315 5.672653 2.572893 2.401502 21 H 4.762457 4.029026 5.076157 2.800736 3.028312 22 H 5.322392 4.967408 6.055156 3.229056 3.679950 11 12 13 14 15 11 O 0.000000 12 C 3.439430 0.000000 13 O 3.439786 1.207244 0.000000 14 O 4.589009 1.383089 2.247998 0.000000 15 C 5.464783 2.427964 2.682695 1.456947 0.000000 16 H 5.699948 2.644112 2.475337 2.107512 1.094757 17 H 5.246575 2.805084 2.922519 2.079007 1.094439 18 H 6.391956 3.262208 3.697203 2.003165 1.095128 19 C 1.457967 3.997399 3.649442 5.058181 5.582360 20 H 2.113949 4.504296 4.298675 5.355609 5.798687 21 H 2.066111 3.453195 2.857806 4.489111 4.818075 22 H 2.010354 4.854709 4.391599 6.014231 6.543287 16 17 18 19 20 16 H 0.000000 17 H 1.805368 0.000000 18 H 1.817177 1.813339 0.000000 19 C 5.729515 5.143293 6.591314 0.000000 20 H 6.095849 5.192146 6.745537 1.095209 0.000000 21 H 4.834220 4.394472 5.875919 1.097210 1.811389 22 H 6.584290 6.144602 7.578059 1.094040 1.816093 21 22 21 H 0.000000 22 H 1.814664 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2763090 0.7614949 0.6236618 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0842677544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196897176661 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.97D-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=1.70D-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 -0.008442109 -0.002443089 -0.002549076 2 1 -0.000722896 -0.000105206 -0.000228645 3 6 -0.001774975 -0.006102971 -0.003042814 4 1 0.000144605 -0.001478131 -0.000344157 5 6 -0.002060967 0.006815057 -0.000658614 6 1 -0.000152068 0.001303508 0.000279599 7 6 -0.003669300 0.005720369 -0.001735656 8 1 -0.000408549 0.000486461 -0.000245407 9 6 -0.004155701 -0.002113896 -0.000005306 10 8 0.003694004 -0.004840722 0.002016484 11 8 0.000162792 -0.000570895 0.001624722 12 6 0.001522093 0.001669995 0.000565878 13 8 0.006232680 -0.000159123 0.002522735 14 8 0.004143916 -0.000118285 0.002686567 15 6 0.002388015 0.001764497 -0.000427113 16 1 0.000336989 0.000275081 -0.000077973 17 1 0.000039391 0.000071843 -0.000092183 18 1 0.000148483 0.000169348 -0.000116030 19 6 0.001981071 -0.000287089 -0.000077742 20 1 0.000203440 -0.000074336 -0.000049659 21 1 0.000190927 -0.000076595 -0.000052464 22 1 0.000198158 0.000094178 0.000006857 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442109 RMS 0.002441001 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 = 0.002360974 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 3.89678 # 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 1.098662 1.024152 0.817708 2 1 0 1.210451 1.395401 1.853351 3 6 0 1.665588 1.907462 -0.284787 4 1 0 2.660468 2.261844 -0.414453 5 6 0 0.495261 1.996560 -0.938910 6 1 0 0.151674 2.388109 -1.867862 7 6 0 -0.325200 1.301133 0.145152 8 1 0 -0.886160 2.024932 0.788273 9 6 0 1.363414 -0.452468 0.742069 10 8 0 0.987654 -1.253986 1.564511 11 8 0 1.946885 -0.813393 -0.444866 12 6 0 -1.318833 0.256313 -0.321069 13 8 0 -1.351655 -0.426015 -1.316204 14 8 0 -2.394363 0.279998 0.547430 15 6 0 -3.458765 -0.688746 0.323853 16 1 0 -3.739842 -0.713610 -0.733978 17 1 0 -3.108265 -1.669050 0.661460 18 1 0 -4.265972 -0.304900 0.956610 19 6 0 1.788159 -2.212636 -0.822333 20 1 0 1.908884 -2.869180 0.045920 21 1 0 0.790166 -2.314958 -1.266695 22 1 0 2.579827 -2.359843 -1.562918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105839 0.000000 3 C 1.522215 2.245215 0.000000 4 H 2.342934 2.827756 1.064042 0.000000 5 C 2.096515 2.944420 1.343682 2.243558 0.000000 6 H 3.157444 3.994234 2.242562 2.902135 1.065043 7 C 1.598885 2.298925 2.125023 3.185959 1.527077 8 H 2.223048 2.434436 2.770681 3.752498 2.211852 9 C 1.502072 2.161704 2.591335 3.222946 3.094692 10 O 2.399989 2.674382 3.724816 4.367569 4.132265 11 O 2.385403 3.271530 2.740038 3.157088 3.201113 12 C 2.780408 3.524614 3.410920 4.457096 2.588652 13 O 3.558176 4.464082 3.951290 4.912725 3.069579 14 O 3.581625 3.993024 4.452464 5.514005 3.675013 15 C 4.893674 5.337098 5.776654 6.833453 4.943658 16 H 5.370164 5.970562 6.024158 7.065366 5.032208 17 H 4.997597 5.427962 6.039578 7.063129 5.383612 18 H 5.528559 5.803997 6.451281 7.512893 5.617745 19 C 3.693499 4.528903 4.156824 4.576926 4.404827 20 H 4.050945 4.684151 4.794255 5.206172 5.161748 21 H 3.948361 4.866013 4.422594 5.017116 4.334004 22 H 4.394616 5.258131 4.547455 4.762926 4.869604 6 7 8 9 10 6 H 0.000000 7 C 2.336911 0.000000 8 H 2.874726 1.119002 0.000000 9 C 4.043382 2.506560 3.346674 0.000000 10 O 5.073944 3.204184 3.855519 1.208320 0.000000 11 O 3.936663 3.159385 4.195577 1.370956 2.269767 12 C 3.016539 1.515360 2.132102 2.971040 3.340105 13 O 3.237841 2.484393 3.263840 3.407167 3.802161 14 O 4.093906 2.342217 2.318939 3.833442 3.850403 15 C 5.225506 3.716285 3.768027 4.846043 4.650739 16 H 5.103945 4.061014 4.237967 5.318847 5.284343 17 H 5.786640 4.102927 4.312694 4.634920 4.214776 18 H 5.894534 4.332146 4.108477 5.635405 5.373165 19 C 4.993802 4.212942 5.263365 2.392896 2.693853 20 H 5.864251 4.732071 5.684689 2.573453 2.400757 21 H 4.784131 4.038993 5.086020 2.798680 3.029916 22 H 5.341533 4.975885 6.063614 3.229660 3.679504 11 12 13 14 15 11 O 0.000000 12 C 3.438678 0.000000 13 O 3.433608 1.207038 0.000000 14 O 4.585477 1.382613 2.249183 0.000000 15 C 5.461457 2.426597 2.683044 1.456503 0.000000 16 H 5.694946 2.640555 2.474901 2.107030 1.094819 17 H 5.245060 2.806146 2.922665 2.078809 1.094451 18 H 6.389233 3.260837 3.697782 2.003111 1.095127 19 C 1.457928 4.000046 3.646142 5.057961 5.582668 20 H 2.113901 4.507943 4.295994 5.356004 5.800275 21 H 2.065937 3.457386 2.856214 4.490665 4.819525 22 H 2.010513 4.856543 4.388293 6.013726 6.543475 16 17 18 19 20 16 H 0.000000 17 H 1.805270 0.000000 18 H 1.817125 1.813368 0.000000 19 C 5.728322 5.145104 6.592162 0.000000 20 H 6.096133 5.195286 6.747870 1.095212 0.000000 21 H 4.834157 4.396902 5.877751 1.097231 1.811533 22 H 6.582966 6.146499 7.578640 1.094018 1.816025 21 22 21 H 0.000000 22 H 1.814566 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2753658 0.7629204 0.6241801 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1595290872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197905424586 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=2.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=7.83D-05 Max=8.11D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.64D-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 -0.007111532 -0.002221069 -0.002300016 2 1 -0.000566248 -0.000095306 -0.000213470 3 6 -0.001703373 -0.005599141 -0.002881345 4 1 0.000097514 -0.001328469 -0.000353155 5 6 -0.001940074 0.006261764 -0.000412783 6 1 -0.000117822 0.001181974 0.000267467 7 6 -0.003476845 0.005522436 -0.001569216 8 1 -0.000352726 0.000447284 -0.000181357 9 6 -0.003919330 -0.002039865 0.000065600 10 8 0.003337968 -0.004526907 0.001930008 11 8 -0.000173219 -0.000575237 0.001520007 12 6 0.001061076 0.001943136 0.000127282 13 8 0.005852886 -0.000403857 0.002326653 14 8 0.003746346 -0.000198107 0.002448570 15 6 0.002146336 0.001542672 -0.000343977 16 1 0.000303290 0.000242672 -0.000065987 17 1 0.000035956 0.000061090 -0.000081213 18 1 0.000132845 0.000147916 -0.000101823 19 6 0.002024708 -0.000299922 -0.000087245 20 1 0.000212925 -0.000070072 -0.000047581 21 1 0.000199691 -0.000098550 -0.000058546 22 1 0.000209628 0.000105557 0.000012128 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111532 RMS 0.002235102 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 = 0.002516540 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 4.07392 # 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 1.088771 1.020955 0.814405 2 1 0 1.201422 1.393813 1.849640 3 6 0 1.663156 1.899390 -0.288966 4 1 0 2.662720 2.239521 -0.420909 5 6 0 0.492353 2.005595 -0.939404 6 1 0 0.149545 2.408503 -1.863641 7 6 0 -0.330238 1.309213 0.142961 8 1 0 -0.892055 2.032617 0.785535 9 6 0 1.357723 -0.455438 0.742184 10 8 0 0.991207 -1.258929 1.566663 11 8 0 1.946508 -0.814045 -0.443223 12 6 0 -1.317483 0.259379 -0.321095 13 8 0 -1.345270 -0.426560 -1.313685 14 8 0 -2.390358 0.279754 0.550038 15 6 0 -3.455706 -0.686588 0.323393 16 1 0 -3.734729 -0.709561 -0.735085 17 1 0 -3.107622 -1.668069 0.660120 18 1 0 -4.263721 -0.302432 0.954927 19 6 0 1.791238 -2.213104 -0.822470 20 1 0 1.912782 -2.870409 0.045095 21 1 0 0.793811 -2.316922 -1.267798 22 1 0 2.583695 -2.357875 -1.562668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106086 0.000000 3 C 1.522825 2.245539 0.000000 4 H 2.342695 2.829489 1.064061 0.000000 5 C 2.097874 2.942078 1.343550 2.243669 0.000000 6 H 3.159013 3.990551 2.242725 2.902771 1.064925 7 C 1.596094 2.294753 2.123320 3.184528 1.527455 8 H 2.224402 2.433729 2.775140 3.759619 2.211951 9 C 1.502426 2.161161 2.588779 3.212258 3.103754 10 O 2.402765 2.676062 3.724225 4.357011 4.145641 11 O 2.384232 3.269099 2.732547 3.136514 3.211095 12 C 2.767565 3.513391 3.402187 4.446677 2.589804 13 O 3.542403 4.450396 3.938365 4.895816 3.071209 14 O 3.567016 3.978816 4.445011 5.506089 3.675185 15 C 4.879453 5.324129 5.767583 6.822847 4.942639 16 H 5.353667 5.955717 6.011889 7.051464 5.028125 17 H 4.986418 5.418297 6.032235 7.052286 5.386475 18 H 5.515457 5.791852 6.443847 7.505333 5.615667 19 C 3.692148 4.527461 4.148932 4.554844 4.415676 20 H 4.051363 4.684656 4.787994 5.185648 5.173226 21 H 3.945123 4.863551 4.414880 4.997121 4.345443 22 H 4.393377 5.256395 4.538063 4.737711 4.878733 6 7 8 9 10 6 H 0.000000 7 C 2.337751 0.000000 8 H 2.871298 1.118861 0.000000 9 C 4.056128 2.514413 3.354667 0.000000 10 O 5.091702 3.220015 3.871835 1.208179 0.000000 11 O 3.953667 3.167872 4.203661 1.371298 2.269396 12 C 3.024955 1.513986 2.133071 2.966184 3.346481 13 O 3.251846 2.482945 3.264916 3.396116 3.801101 14 O 4.099819 2.338716 2.317951 3.824335 3.851760 15 C 5.230730 3.712726 3.765629 4.837139 4.652777 16 H 5.107205 4.054253 4.232330 5.308480 5.285292 17 H 5.796287 4.104331 4.315037 4.627798 4.217774 18 H 5.896643 4.327699 4.104787 5.627548 5.376186 19 C 5.013825 4.223676 5.273697 2.392795 2.694152 20 H 5.883807 4.744466 5.696930 2.574123 2.400278 21 H 4.806220 4.050011 5.096745 2.796990 3.031911 22 H 5.360413 4.984748 6.072175 3.230266 3.679186 11 12 13 14 15 11 O 0.000000 12 C 3.438138 0.000000 13 O 3.426901 1.206863 0.000000 14 O 4.581634 1.382153 2.250456 0.000000 15 C 5.457826 2.425328 2.683576 1.456075 0.000000 16 H 5.689688 2.636913 2.474749 2.106565 1.094877 17 H 5.243182 2.807568 2.922865 2.078606 1.094465 18 H 6.386197 3.259476 3.698562 2.003089 1.095125 19 C 1.457842 4.003585 3.642899 5.058049 5.583339 20 H 2.113817 4.512679 4.293435 5.356819 5.802344 21 H 2.065739 3.462822 2.855038 4.492904 4.821646 22 H 2.010616 4.859085 4.385058 6.013470 6.544066 16 17 18 19 20 16 H 0.000000 17 H 1.805159 0.000000 18 H 1.817065 1.813406 0.000000 19 C 5.727528 5.147229 6.593355 0.000000 20 H 6.096910 5.198878 6.750666 1.095213 0.000000 21 H 4.834776 4.399893 5.880247 1.097249 1.811666 22 H 6.582121 6.148798 7.579593 1.094002 1.815962 21 22 21 H 0.000000 22 H 1.814473 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2742989 0.7643007 0.6246401 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2235477488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198824380277 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=7.85D-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 -0.006046683 -0.002010446 -0.002105333 2 1 -0.000446985 -0.000083779 -0.000201172 3 6 -0.001598270 -0.005089385 -0.002746652 4 1 0.000062012 -0.001194198 -0.000355930 5 6 -0.001793528 0.005741144 -0.000210033 6 1 -0.000096379 0.001069836 0.000258795 7 6 -0.003196955 0.005201782 -0.001352566 8 1 -0.000302956 0.000404292 -0.000127315 9 6 -0.003651865 -0.001945436 0.000123061 10 8 0.002970170 -0.004170670 0.001829664 11 8 -0.000484162 -0.000576214 0.001388659 12 6 0.000749885 0.002081437 -0.000157020 13 8 0.005444992 -0.000519962 0.002161025 14 8 0.003343883 -0.000225766 0.002160411 15 6 0.001918151 0.001323070 -0.000270690 16 1 0.000268240 0.000209071 -0.000054265 17 1 0.000035193 0.000051510 -0.000069544 18 1 0.000119886 0.000127477 -0.000086622 19 6 0.002058152 -0.000322583 -0.000093643 20 1 0.000220814 -0.000065790 -0.000044600 21 1 0.000207292 -0.000119360 -0.000063537 22 1 0.000219110 0.000113969 0.000017305 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046683 RMS 0.002039239 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 = 0.002719907 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.25108 # 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 1.079495 1.017773 0.811066 2 1 0 1.193570 1.392294 1.845792 3 6 0 1.660675 1.891340 -0.293348 4 1 0 2.664570 2.217457 -0.428010 5 6 0 0.489398 2.014700 -0.939646 6 1 0 0.147536 2.428831 -1.859143 7 6 0 -0.335284 1.317507 0.140923 8 1 0 -0.897612 2.040198 0.783490 9 6 0 1.351917 -0.458533 0.742390 10 8 0 0.994658 -1.263907 1.568900 11 8 0 1.945726 -0.814761 -0.441591 12 6 0 -1.316417 0.262888 -0.321481 13 8 0 -1.338758 -0.427242 -1.311113 14 8 0 -2.386452 0.279481 0.552532 15 6 0 -3.452703 -0.684570 0.323000 16 1 0 -3.729788 -0.705768 -0.736075 17 1 0 -3.106902 -1.667165 0.658877 18 1 0 -4.261477 -0.300114 0.953376 19 6 0 1.794673 -2.213663 -0.822627 20 1 0 1.917212 -2.871675 0.044258 21 1 0 0.797952 -2.319485 -1.269101 22 1 0 2.588127 -2.355575 -1.562298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106317 0.000000 3 C 1.523358 2.245697 0.000000 4 H 2.342438 2.831062 1.064092 0.000000 5 C 2.099302 2.939712 1.343432 2.243715 0.000000 6 H 3.160641 3.986871 2.242812 2.903151 1.064824 7 C 1.593905 2.291193 2.121728 3.183194 1.527680 8 H 2.225998 2.433373 2.779671 3.766736 2.212158 9 C 1.502801 2.160586 2.586502 3.202159 3.112887 10 O 2.405738 2.677992 3.723860 4.346971 4.159009 11 O 2.382790 3.266337 2.725108 3.116291 3.220994 12 C 2.755524 3.503237 3.393483 4.436209 2.590741 13 O 3.526990 4.437279 3.925337 4.878621 3.072982 14 O 3.553126 3.965782 4.437661 5.498185 3.675335 15 C 4.865902 5.312260 5.758631 6.812254 4.941709 16 H 5.337925 5.941999 5.999839 7.037610 5.024332 17 H 4.975739 5.409540 6.024906 7.041414 5.389321 18 H 5.503005 5.780846 6.436511 7.497768 5.613618 19 C 3.690882 4.526004 4.141153 4.532910 4.426792 20 H 4.051860 4.685149 4.781852 5.165351 5.184919 21 H 3.942544 4.861726 4.407656 4.977504 4.357626 22 H 4.391845 5.254179 4.528432 4.712227 4.887910 6 7 8 9 10 6 H 0.000000 7 C 2.338466 0.000000 8 H 2.868254 1.118654 0.000000 9 C 4.068831 2.522446 3.362399 0.000000 10 O 5.109346 3.235980 3.887758 1.208048 0.000000 11 O 3.970370 3.176303 4.211435 1.371612 2.268995 12 C 3.032965 1.512832 2.134289 2.961804 3.353463 13 O 3.265970 2.481837 3.266532 3.384906 3.799910 14 O 4.105725 2.335424 2.317349 3.815248 3.853174 15 C 5.236099 3.709415 3.763629 4.828184 4.654773 16 H 5.110834 4.047890 4.227366 5.298180 5.286286 17 H 5.805944 4.105900 4.317526 4.620481 4.220611 18 H 5.898881 4.323397 4.101403 5.619591 5.379100 19 C 5.033904 4.234892 5.284254 2.392863 2.694710 20 H 5.903394 4.757345 5.709307 2.574917 2.400116 21 H 4.828840 4.062032 5.108317 2.795732 3.034335 22 H 5.379140 4.993879 6.080783 3.230878 3.679034 11 12 13 14 15 11 O 0.000000 12 C 3.437635 0.000000 13 O 3.419660 1.206710 0.000000 14 O 4.577490 1.381719 2.251731 0.000000 15 C 5.453860 2.424201 2.684270 1.455669 0.000000 16 H 5.684194 2.633351 2.474928 2.106128 1.094927 17 H 5.240866 2.809279 2.923116 2.078411 1.094479 18 H 6.382802 3.258160 3.699508 2.003079 1.095124 19 C 1.457715 4.007909 3.639823 5.058521 5.584402 20 H 2.113707 4.518363 4.291110 5.358138 5.804921 21 H 2.065515 3.469465 2.854448 4.495931 4.824500 22 H 2.010664 4.862247 4.382007 6.013523 6.545092 16 17 18 19 20 16 H 0.000000 17 H 1.805038 0.000000 18 H 1.817001 1.813450 0.000000 19 C 5.727208 5.149656 6.594908 0.000000 20 H 6.098252 5.202915 6.753933 1.095210 0.000000 21 H 4.836179 4.403465 5.883458 1.097265 1.811786 22 H 6.581835 6.151495 7.580937 1.093994 1.815905 21 22 21 H 0.000000 22 H 1.814385 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2731347 0.7656430 0.6250475 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2786236902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199659393556 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=3.02D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.76D-04 Max=3.01D-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=2.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005157623 -0.001812454 -0.001939285 2 1 -0.000353154 -0.000072347 -0.000189946 3 6 -0.001480217 -0.004592982 -0.002619612 4 1 0.000033973 -0.001072162 -0.000353301 5 6 -0.001638304 0.005244871 -0.000041683 6 1 -0.000082727 0.000966358 0.000252178 7 6 -0.002879350 0.004805136 -0.001123788 8 1 -0.000258891 0.000359562 -0.000082395 9 6 -0.003368592 -0.001835181 0.000162427 10 8 0.002599624 -0.003784378 0.001719366 11 8 -0.000763285 -0.000574404 0.001235334 12 6 0.000545353 0.002106776 -0.000319047 13 8 0.005025665 -0.000537766 0.002009389 14 8 0.002940143 -0.000207730 0.001848337 15 6 0.001709455 0.001111895 -0.000206566 16 1 0.000233880 0.000175651 -0.000043285 17 1 0.000037143 0.000043134 -0.000057807 18 1 0.000108838 0.000107491 -0.000071431 19 6 0.002080827 -0.000351065 -0.000094060 20 1 0.000227047 -0.000061079 -0.000040354 21 1 0.000213724 -0.000138733 -0.000067118 22 1 0.000226473 0.000119405 0.000022648 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244871 RMS 0.001850479 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 = 0.002977396 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42825 # 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 1.070753 1.014605 0.807665 2 1 0 1.186734 1.390858 1.841787 3 6 0 1.658160 1.883329 -0.297955 4 1 0 2.666065 2.195599 -0.435754 5 6 0 0.486406 2.023877 -0.939635 6 1 0 0.145549 2.449144 -1.854308 7 6 0 -0.340272 1.325907 0.139086 8 1 0 -0.902848 2.047596 0.782118 9 6 0 1.346024 -0.461741 0.742671 10 8 0 0.997965 -1.268867 1.571218 11 8 0 1.944502 -0.815548 -0.440010 12 6 0 -1.315542 0.266735 -0.322112 13 8 0 -1.332135 -0.427973 -1.308479 14 8 0 -2.382687 0.279231 0.554857 15 6 0 -3.449745 -0.682716 0.322675 16 1 0 -3.725053 -0.702292 -0.736938 17 1 0 -3.106037 -1.666333 0.657754 18 1 0 -4.259221 -0.297986 0.951985 19 6 0 1.798504 -2.214338 -0.822793 20 1 0 1.922228 -2.872970 0.043444 21 1 0 0.802646 -2.322728 -1.270608 22 1 0 2.593177 -2.352951 -1.561779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106538 0.000000 3 C 1.523851 2.245722 0.000000 4 H 2.342191 2.832529 1.064130 0.000000 5 C 2.100749 2.937258 1.343323 2.243724 0.000000 6 H 3.162279 3.983109 2.242850 2.903374 1.064736 7 C 1.592136 2.288047 2.120248 3.181959 1.527807 8 H 2.227739 2.433220 2.784296 3.773891 2.212470 9 C 1.503195 2.159989 2.584508 3.192593 3.122082 10 O 2.408849 2.680107 3.723708 4.337398 4.172318 11 O 2.381090 3.263286 2.717739 3.096398 3.230790 12 C 2.744104 3.493922 3.384798 4.425677 2.591504 13 O 3.511832 4.424593 3.912179 4.861109 3.074851 14 O 3.539906 3.953817 4.430447 5.490325 3.675458 15 C 4.852939 5.301353 5.749823 6.801694 4.940886 16 H 5.322902 5.929313 5.988082 7.023878 5.020903 17 H 4.965428 5.401503 6.017562 7.030465 5.392119 18 H 5.491115 5.770820 6.429299 7.490218 5.611617 19 C 3.689727 4.524564 4.133524 4.511098 4.438211 20 H 4.052442 4.685639 4.775841 5.145223 5.196839 21 H 3.940671 4.860581 4.401008 4.958285 4.370644 22 H 4.390042 5.251518 4.518580 4.686422 4.897159 6 7 8 9 10 6 H 0.000000 7 C 2.339082 0.000000 8 H 2.865506 1.118399 0.000000 9 C 4.081506 2.530533 3.369830 0.000000 10 O 5.126836 3.251882 3.903165 1.207927 0.000000 11 O 3.986814 3.184553 4.218838 1.371893 2.268583 12 C 3.040612 1.511853 2.135674 2.957765 3.360816 13 O 3.280135 2.480994 3.268536 3.373558 3.798569 14 O 4.111518 2.332350 2.317043 3.806258 3.854660 15 C 5.241560 3.706359 3.761964 4.819193 4.656668 16 H 5.114844 4.041999 4.223062 5.287998 5.287295 17 H 5.815532 4.107551 4.320043 4.612927 4.223178 18 H 5.901187 4.319259 4.098274 5.611541 5.381827 19 C 5.054141 4.246517 5.295009 2.393117 2.695564 20 H 5.923086 4.770600 5.721771 2.575841 2.400313 21 H 4.852138 4.075050 5.120754 2.794964 3.037227 22 H 5.397830 5.003205 6.089405 3.231494 3.679077 11 12 13 14 15 11 O 0.000000 12 C 3.437022 0.000000 13 O 3.411862 1.206572 0.000000 14 O 4.573059 1.381314 2.252957 0.000000 15 C 5.449517 2.423228 2.685113 1.455288 0.000000 16 H 5.678454 2.629988 2.475473 2.105722 1.094969 17 H 5.238021 2.811185 2.923411 2.078230 1.094492 18 H 6.379004 3.256913 3.700598 2.003065 1.095125 19 C 1.457549 4.012940 3.637017 5.059462 5.585882 20 H 2.113577 4.524879 4.289123 5.360056 5.808035 21 H 2.065265 3.477310 2.854613 4.499872 4.828148 22 H 2.010659 4.865965 4.379244 6.013963 6.546583 16 17 18 19 20 16 H 0.000000 17 H 1.804915 0.000000 18 H 1.816936 1.813498 0.000000 19 C 5.727419 5.152363 6.596837 0.000000 20 H 6.100214 5.207379 6.757684 1.095203 0.000000 21 H 4.838457 4.407633 5.887443 1.097279 1.811894 22 H 6.582178 6.154576 7.582693 1.093992 1.815856 21 22 21 H 0.000000 22 H 1.814303 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718972 0.7669536 0.6254073 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3267112350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200414549871 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=1.65D-05 Max=1.71D-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=2.82D-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 -0.004388688 -0.001626219 -0.001786231 2 1 -0.000276551 -0.000061880 -0.000178785 3 6 -0.001360526 -0.004117922 -0.002490240 4 1 0.000010859 -0.000959555 -0.000346205 5 6 -0.001484470 0.004765822 0.000098831 6 1 -0.000073742 0.000869993 0.000246499 7 6 -0.002550684 0.004365601 -0.000899028 8 1 -0.000219797 0.000314746 -0.000045306 9 6 -0.003078618 -0.001713282 0.000182336 10 8 0.002232801 -0.003379895 0.001600802 11 8 -0.001006187 -0.000570796 0.001064643 12 6 0.000413066 0.002046555 -0.000391037 13 8 0.004605447 -0.000486449 0.001860648 14 8 0.002539342 -0.000152503 0.001532630 15 6 0.001521538 0.000912179 -0.000150883 16 1 0.000201502 0.000143310 -0.000033347 17 1 0.000041522 0.000035857 -0.000046463 18 1 0.000098941 0.000087552 -0.000057003 19 6 0.002092136 -0.000382820 -0.000086512 20 1 0.000231530 -0.000055729 -0.000034639 21 1 0.000218980 -0.000156428 -0.000069038 22 1 0.000231598 0.000121862 0.000028329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765822 RMS 0.001668126 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 = 0.003298896 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60541 # 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 1.062504 1.011449 0.804189 2 1 0 1.180837 1.389502 1.837618 3 6 0 1.655614 1.875360 -0.302804 4 1 0 2.667222 2.173913 -0.444148 5 6 0 0.483375 2.033124 -0.939365 6 1 0 0.143509 2.469482 -1.849078 7 6 0 -0.345153 1.334331 0.137491 8 1 0 -0.907774 2.054745 0.781412 9 6 0 1.340061 -0.465050 0.743004 10 8 0 1.001089 -1.273758 1.573609 11 8 0 1.942799 -0.816415 -0.438523 12 6 0 -1.314785 0.270832 -0.322886 13 8 0 -1.325408 -0.428673 -1.305783 14 8 0 -2.379109 0.279059 0.556966 15 6 0 -3.446817 -0.681049 0.322419 16 1 0 -3.720539 -0.699192 -0.737665 17 1 0 -3.104945 -1.665565 0.656769 18 1 0 -4.256941 -0.296105 0.950772 19 6 0 1.802776 -2.215156 -0.822951 20 1 0 1.927894 -2.874277 0.042697 21 1 0 0.807959 -2.326749 -1.272316 22 1 0 2.598908 -2.350014 -1.561071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106753 0.000000 3 C 1.524321 2.245635 0.000000 4 H 2.341962 2.833920 1.064172 0.000000 5 C 2.102187 2.934678 1.343222 2.243714 0.000000 6 H 3.163896 3.979213 2.242857 2.903501 1.064657 7 C 1.590672 2.285195 2.118877 3.180818 1.527871 8 H 2.229570 2.433190 2.789025 3.781110 2.212879 9 C 1.503606 2.159374 2.582791 3.183522 3.131318 10 O 2.412043 2.682343 3.723744 4.328254 4.185515 11 O 2.379147 3.259981 2.710452 3.076830 3.240468 12 C 2.733188 3.485302 3.376120 4.415066 2.592123 13 O 3.496864 4.412254 3.898849 4.843239 3.076752 14 O 3.527352 3.942887 4.423389 5.482532 3.675535 15 C 4.840520 5.291331 5.741161 6.791164 4.940166 16 H 5.308588 5.917618 5.976658 7.010305 5.017881 17 H 4.955378 5.394048 6.010146 7.019368 5.394811 18 H 5.479752 5.761701 6.422229 7.482702 5.609681 19 C 3.688708 4.523162 4.126079 4.489397 4.449972 20 H 4.053102 4.686112 4.769964 5.125217 5.208999 21 H 3.939572 4.860169 4.395019 4.939502 4.384598 22 H 4.387986 5.248428 4.508528 4.660268 4.906516 6 7 8 9 10 6 H 0.000000 7 C 2.339619 0.000000 8 H 2.862984 1.118111 0.000000 9 C 4.094155 2.538575 3.376923 0.000000 10 O 5.144130 3.267557 3.917942 1.207814 0.000000 11 O 4.003028 3.192526 4.225821 1.372136 2.268183 12 C 3.047942 1.511015 2.137166 2.953955 3.368341 13 O 3.294266 2.480348 3.270805 3.362079 3.797059 14 O 4.117110 2.329492 2.316951 3.797438 3.856234 15 C 5.247065 3.703549 3.760583 4.810171 4.658395 16 H 5.119239 4.036626 4.219409 5.277961 5.288277 17 H 5.824975 4.109194 4.322477 4.605079 4.225354 18 H 5.903524 4.315303 4.095376 5.603405 5.384293 19 C 5.074637 4.258509 5.305951 2.393573 2.696745 20 H 5.942946 4.784152 5.734281 2.576888 2.400900 21 H 4.876267 4.089099 5.134104 2.794740 3.040621 22 H 5.416593 5.012684 6.098028 3.232112 3.679344 11 12 13 14 15 11 O 0.000000 12 C 3.436179 0.000000 13 O 3.403477 1.206444 0.000000 14 O 4.568363 1.380939 2.254108 0.000000 15 C 5.444751 2.422407 2.686096 1.454930 0.000000 16 H 5.672444 2.626907 2.476407 2.105345 1.095002 17 H 5.234542 2.813188 2.923741 2.078067 1.094504 18 H 6.374765 3.255749 3.701824 2.003036 1.095130 19 C 1.457349 4.018630 3.634581 5.060972 5.587807 20 H 2.113431 4.532144 4.287581 5.362674 5.811714 21 H 2.064989 3.486386 2.855708 4.504876 4.832663 22 H 2.010602 4.870208 4.376868 6.014878 6.548570 16 17 18 19 20 16 H 0.000000 17 H 1.804793 0.000000 18 H 1.816872 1.813547 0.000000 19 C 5.728213 5.155322 6.599168 0.000000 20 H 6.102848 5.212248 6.761934 1.095190 0.000000 21 H 4.841703 4.412408 5.892270 1.097289 1.811988 22 H 6.583207 6.158021 7.584890 1.093999 1.815815 21 22 21 H 0.000000 22 H 1.814227 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2706071 0.7682366 0.6257241 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3693478650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201093472073 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=3.06D-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=6.60D-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 -0.003706986 -0.001450310 -0.001637730 2 1 -0.000211988 -0.000052734 -0.000167223 3 6 -0.001244424 -0.003665855 -0.002354137 4 1 -0.000008738 -0.000854249 -0.000335455 5 6 -0.001337590 0.004299009 0.000216174 6 1 -0.000067668 0.000779018 0.000240851 7 6 -0.002225431 0.003906321 -0.000683713 8 1 -0.000184879 0.000271012 -0.000014612 9 6 -0.002787322 -0.001583067 0.000183517 10 8 0.001874926 -0.002968510 0.001474120 11 8 -0.001209890 -0.000566536 0.000881471 12 6 0.000327559 0.001927717 -0.000400872 13 8 0.004190372 -0.000390459 0.001709421 14 8 0.002146359 -0.000069453 0.001227364 15 6 0.001353407 0.000725292 -0.000103212 16 1 0.000171818 0.000112609 -0.000024613 17 1 0.000047845 0.000029525 -0.000035835 18 1 0.000089646 0.000067534 -0.000043849 19 6 0.002091413 -0.000416335 -0.000069644 20 1 0.000234143 -0.000049693 -0.000027379 21 1 0.000223054 -0.000172214 -0.000069094 22 1 0.000234375 0.000121378 0.000034447 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299009 RMS 0.001492664 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 = 0.003695704 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.78258 # 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 1.054746 1.008305 0.800634 2 1 0 1.175862 1.388218 1.833283 3 6 0 1.653034 1.867440 -0.307909 4 1 0 2.668044 2.152395 -0.453213 5 6 0 0.480295 2.042427 -0.938823 6 1 0 0.141346 2.489859 -1.843402 7 6 0 -0.349890 1.342708 0.136186 8 1 0 -0.912388 2.061586 0.781385 9 6 0 1.334047 -0.468451 0.743360 10 8 0 1.003985 -1.278531 1.576062 11 8 0 1.940578 -0.817377 -0.437178 12 6 0 -1.314097 0.275105 -0.323721 13 8 0 -1.318579 -0.429271 -1.303030 14 8 0 -2.375765 0.279027 0.558820 15 6 0 -3.443901 -0.679593 0.322232 16 1 0 -3.716248 -0.696530 -0.738251 17 1 0 -3.103531 -1.664860 0.655940 18 1 0 -4.254634 -0.294544 0.949748 19 6 0 1.807544 -2.216151 -0.823077 20 1 0 1.934284 -2.875577 0.042082 21 1 0 0.813972 -2.331662 -1.274216 22 1 0 2.605392 -2.346787 -1.560126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106963 0.000000 3 C 1.524772 2.245451 0.000000 4 H 2.341753 2.835250 1.064217 0.000000 5 C 2.103595 2.931958 1.343127 2.243693 0.000000 6 H 3.165474 3.975154 2.242843 2.903569 1.064586 7 C 1.589439 2.282571 2.117609 3.179766 1.527893 8 H 2.231454 2.433250 2.793859 3.788401 2.213380 9 C 1.504027 2.158744 2.581339 3.174929 3.140564 10 O 2.415261 2.684633 3.723942 4.319526 4.198530 11 O 2.376971 3.256445 2.703264 3.057615 3.250007 12 C 2.722713 3.477295 3.367439 4.404365 2.592608 13 O 3.482053 4.400223 3.885310 4.824972 3.078617 14 O 3.515498 3.933016 4.416503 5.474827 3.675540 15 C 4.828633 5.282171 5.732644 6.780660 4.939531 16 H 5.294999 5.906920 5.965595 6.996914 5.015285 17 H 4.945504 5.387079 6.002587 7.008048 5.397318 18 H 5.468927 5.753487 6.415327 7.475245 5.607823 19 C 3.687853 4.521808 4.118858 4.467824 4.462115 20 H 4.053828 4.686528 4.764221 5.105313 5.221400 21 H 3.939334 4.860557 4.389787 4.921219 4.399599 22 H 4.385696 5.244906 4.498305 4.633769 4.916020 6 7 8 9 10 6 H 0.000000 7 C 2.340092 0.000000 8 H 2.860643 1.117799 0.000000 9 C 4.106759 2.546488 3.383638 0.000000 10 O 5.161166 3.282852 3.931969 1.207710 0.000000 11 O 4.019018 3.200149 4.232345 1.372333 2.267819 12 C 3.054976 1.510293 2.138725 2.950288 3.375865 13 O 3.308277 2.479841 3.273247 3.350473 3.795355 14 O 4.122414 2.326846 2.317008 3.788863 3.857912 15 C 5.252561 3.700976 3.759447 4.801116 4.659883 16 H 5.124008 4.031811 4.216412 5.268080 5.289175 17 H 5.834177 4.110736 4.324724 4.596861 4.227003 18 H 5.905864 4.311555 4.092713 5.595194 5.386425 19 C 5.095469 4.270853 5.317083 2.394238 2.698278 20 H 5.963017 4.797940 5.746798 2.578047 2.401896 21 H 4.901373 4.104241 5.148441 2.795110 3.044548 22 H 5.435523 5.022304 6.106653 3.232725 3.679857 11 12 13 14 15 11 O 0.000000 12 C 3.435010 0.000000 13 O 3.394470 1.206322 0.000000 14 O 4.563434 1.380592 2.255175 0.000000 15 C 5.439513 2.421729 2.687216 1.454593 0.000000 16 H 5.666121 2.624165 2.477744 2.104994 1.095027 17 H 5.230312 2.815186 2.924089 2.077924 1.094515 18 H 6.370052 3.254686 3.703185 2.002987 1.095138 19 C 1.457116 4.024967 3.632622 5.063164 5.590207 20 H 2.113271 4.540109 4.286591 5.366104 5.815987 21 H 2.064687 3.496763 2.857918 4.511113 4.838126 22 H 2.010494 4.874978 4.374987 6.016374 6.551088 16 17 18 19 20 16 H 0.000000 17 H 1.804676 0.000000 18 H 1.816809 1.813595 0.000000 19 C 5.729635 5.158495 6.601930 0.000000 20 H 6.106200 5.217494 6.766705 1.095173 0.000000 21 H 4.846009 4.417800 5.898019 1.097294 1.812066 22 H 6.584979 6.161799 7.587564 1.094015 1.815784 21 22 21 H 0.000000 22 H 1.814155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2692828 0.7694942 0.6260005 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4076769491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201699786323 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=3.08D-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 -0.003093791 -0.001283472 -0.001490063 2 1 -0.000156375 -0.000044995 -0.000155130 3 6 -0.001133775 -0.003235764 -0.002209905 4 1 -0.000025520 -0.000754808 -0.000321680 5 6 -0.001200561 0.003842040 0.000313399 6 1 -0.000063574 0.000692024 0.000234480 7 6 -0.001911939 0.003443996 -0.000479293 8 1 -0.000153447 0.000229193 0.000010966 9 6 -0.002498132 -0.001447133 0.000167844 10 8 0.001530816 -0.002560942 0.001338669 11 8 -0.001372167 -0.000562775 0.000691076 12 6 0.000270815 0.001773452 -0.000370481 13 8 0.003783535 -0.000268743 0.001554749 14 8 0.001766303 0.000032003 0.000941657 15 6 0.001203211 0.000551937 -0.000063469 16 1 0.000145150 0.000083914 -0.000017165 17 1 0.000055512 0.000023992 -0.000026151 18 1 0.000080638 0.000047573 -0.000032289 19 6 0.002077912 -0.000450659 -0.000042539 20 1 0.000234752 -0.000043028 -0.000018607 21 1 0.000225943 -0.000185850 -0.000067113 22 1 0.000234693 0.000118044 0.000041045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842040 RMS 0.001325197 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 = 0.004180374 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.95973 # 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 1.047500 1.005176 0.797005 2 1 0 1.171844 1.386992 1.828791 3 6 0 1.650415 1.859586 -0.313278 4 1 0 2.668520 2.131080 -0.462974 5 6 0 0.477147 2.051757 -0.937991 6 1 0 0.138989 2.510244 -1.837238 7 6 0 -0.354448 1.350974 0.135224 8 1 0 -0.916677 2.068059 0.782079 9 6 0 1.328002 -0.471933 0.743701 10 8 0 1.006604 -1.283137 1.578556 11 8 0 1.937801 -0.818451 -0.436031 12 6 0 -1.313443 0.279505 -0.324546 13 8 0 -1.311655 -0.429697 -1.300229 14 8 0 -2.372714 0.279198 0.560383 15 6 0 -3.440979 -0.678381 0.322113 16 1 0 -3.712176 -0.694374 -0.738697 17 1 0 -3.101691 -1.664214 0.655283 18 1 0 -4.252303 -0.293391 0.948920 19 6 0 1.812870 -2.217365 -0.823133 20 1 0 1.941480 -2.876841 0.041683 21 1 0 0.820774 -2.337598 -1.276284 22 1 0 2.612708 -2.343305 -1.558876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107170 0.000000 3 C 1.525205 2.245179 0.000000 4 H 2.341562 2.836528 1.064263 0.000000 5 C 2.104958 2.929095 1.343039 2.243669 0.000000 6 H 3.166995 3.970925 2.242814 2.903599 1.064522 7 C 1.588391 2.280139 2.116439 3.178795 1.527886 8 H 2.233369 2.433389 2.798790 3.795757 2.213967 9 C 1.504452 2.158103 2.580143 3.166818 3.149771 10 O 2.418444 2.686915 3.724277 4.311229 4.211277 11 O 2.374580 3.252705 2.696209 3.038817 3.259382 12 C 2.712661 3.469876 3.358755 4.393578 2.592953 13 O 3.467400 4.388496 3.871531 4.806285 3.080364 14 O 3.504411 3.924278 4.409816 5.467245 3.675431 15 C 4.817294 5.273896 5.724271 6.770185 4.938949 16 H 5.282174 5.897265 5.954920 6.983731 5.013121 17 H 4.935738 5.380528 5.994813 6.996434 5.399541 18 H 5.458688 5.746237 6.408630 7.467885 5.606055 19 C 3.687195 4.520509 4.111919 4.446440 4.474679 20 H 4.054599 4.686829 4.758620 5.085523 5.234034 21 H 3.940060 4.861822 4.385436 4.903542 4.415763 22 H 4.383193 5.240944 4.487964 4.606977 4.925717 6 7 8 9 10 6 H 0.000000 7 C 2.340511 0.000000 8 H 2.858458 1.117468 0.000000 9 C 4.119270 2.554187 3.389929 0.000000 10 O 5.177851 3.297607 3.945111 1.207613 0.000000 11 O 4.034764 3.207358 4.238370 1.372479 2.267514 12 C 3.061699 1.509671 2.140319 2.946701 3.383233 13 O 3.322049 2.479428 3.275790 3.338746 3.793427 14 O 4.127325 2.324406 2.317157 3.780622 3.859709 15 C 5.257975 3.698633 3.758536 4.792028 4.661048 16 H 5.129117 4.027596 4.214096 5.258363 5.289914 17 H 5.843010 4.112076 4.326687 4.588195 4.227971 18 H 5.908172 4.308053 4.090316 5.586931 5.388148 19 C 5.116696 4.283545 5.328413 2.395120 2.700176 20 H 5.983311 4.811908 5.759278 2.579296 2.403302 21 H 4.927584 4.120567 5.163857 2.796128 3.049021 22 H 5.454697 5.032066 6.115289 3.233321 3.680625 11 12 13 14 15 11 O 0.000000 12 C 3.433442 0.000000 13 O 3.384809 1.206204 0.000000 14 O 4.558313 1.380273 2.256159 0.000000 15 C 5.433754 2.421181 2.688467 1.454276 0.000000 16 H 5.659439 2.621809 2.479491 2.104663 1.095044 17 H 5.225205 2.817079 2.924429 2.077802 1.094525 18 H 6.364839 3.253740 3.704681 2.002917 1.095149 19 C 1.456852 4.031970 3.631257 5.066167 5.593119 20 H 2.113101 4.548754 4.286272 5.370465 5.820887 21 H 2.064361 3.508550 2.861453 4.518776 4.844628 22 H 2.010338 4.880304 4.373719 6.018572 6.554176 16 17 18 19 20 16 H 0.000000 17 H 1.804567 0.000000 18 H 1.816748 1.813639 0.000000 19 C 5.731733 5.161840 6.605162 0.000000 20 H 6.110318 5.223078 6.772019 1.095152 0.000000 21 H 4.851477 4.423814 5.904781 1.097294 1.812126 22 H 6.587551 6.165875 7.590756 1.094039 1.815764 21 22 21 H 0.000000 22 H 1.814089 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679417 0.7707259 0.6262372 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4424871049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202237406890 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=1.10D-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 -0.002539143 -0.001124971 -0.001342488 2 1 -0.000107999 -0.000038625 -0.000142585 3 6 -0.001028889 -0.002826231 -0.002057668 4 1 -0.000039767 -0.000660405 -0.000305348 5 6 -0.001074754 0.003395327 0.000392196 6 1 -0.000060940 0.000608214 0.000226766 7 6 -0.001615517 0.002991337 -0.000286716 8 1 -0.000124995 0.000189933 0.000032368 9 6 -0.002213697 -0.001307714 0.000137746 10 8 0.001205344 -0.002167323 0.001193680 11 8 -0.001491125 -0.000560578 0.000499068 12 6 0.000230553 0.001602032 -0.000315924 13 8 0.003386431 -0.000135327 0.001398500 14 8 0.001404157 0.000142890 0.000681312 15 6 0.001068918 0.000392709 -0.000031825 16 1 0.000121594 0.000057500 -0.000011036 17 1 0.000063864 0.000019151 -0.000017585 18 1 0.000071785 0.000027993 -0.000022512 19 6 0.002050850 -0.000485008 -0.000004661 20 1 0.000233224 -0.000035850 -0.000008444 21 1 0.000227658 -0.000197069 -0.000062946 22 1 0.000232447 0.000112016 0.000048103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395327 RMS 0.001167175 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 = 0.004765663 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 5.13688 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040815 1.002072 0.793314 2 1 0 1.168855 1.385809 1.824153 3 6 0 1.647752 1.851830 -0.318913 4 1 0 2.668629 2.110055 -0.473453 5 6 0 0.473909 2.061071 -0.936846 6 1 0 0.136363 2.530559 -1.830560 7 6 0 -0.358790 1.359065 0.134675 8 1 0 -0.920609 2.074101 0.783556 9 6 0 1.321956 -0.475480 0.743985 10 8 0 1.008890 -1.287527 1.581057 11 8 0 1.934437 -0.819662 -0.435144 12 6 0 -1.312805 0.283993 -0.325299 13 8 0 -1.304650 -0.429888 -1.297391 14 8 0 -2.370020 0.279638 0.561618 15 6 0 -3.438031 -0.677448 0.322058 16 1 0 -3.708314 -0.692801 -0.739004 17 1 0 -3.099311 -1.663629 0.654808 18 1 0 -4.249960 -0.292752 0.948286 19 6 0 1.818820 -2.218847 -0.823067 20 1 0 1.949564 -2.878040 0.041614 21 1 0 0.828466 -2.344708 -1.278479 22 1 0 2.620941 -2.339623 -1.557238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107373 0.000000 3 C 1.525618 2.244827 0.000000 4 H 2.341389 2.837754 1.064309 0.000000 5 C 2.106256 2.926097 1.342957 2.243643 0.000000 6 H 3.168441 3.966537 2.242776 2.903607 1.064462 7 C 1.587496 2.277882 2.115366 3.177904 1.527861 8 H 2.235291 2.433608 2.803805 3.803156 2.214641 9 C 1.504870 2.157452 2.579199 3.159221 3.158872 10 O 2.421533 2.689128 3.724727 4.303407 4.223642 11 O 2.372000 3.248790 2.689343 3.020554 3.268558 12 C 2.703047 3.463059 3.350083 4.382725 2.593133 13 O 3.452936 4.377101 3.857504 4.787184 3.081905 14 O 3.494193 3.916790 4.403364 5.459834 3.675163 15 C 4.806551 5.266565 5.716055 6.759757 4.938380 16 H 5.270183 5.888733 5.944668 6.970792 5.011381 17 H 4.926032 5.374353 5.986751 6.984468 5.401356 18 H 5.449118 5.740058 6.402190 7.460677 5.604386 19 C 3.686773 4.519266 4.105343 4.425358 4.487697 20 H 4.055385 4.686935 4.753182 5.065910 5.246881 21 H 3.941872 4.864046 4.382114 4.886633 4.433205 22 H 4.380504 5.236525 4.477591 4.580010 4.935660 6 7 8 9 10 6 H 0.000000 7 C 2.340881 0.000000 8 H 2.856422 1.117123 0.000000 9 C 4.131608 2.561586 3.395737 0.000000 10 O 5.194056 3.311649 3.957211 1.207526 0.000000 11 O 4.050214 3.214100 4.243865 1.372567 2.267290 12 C 3.068054 1.509139 2.141930 2.943151 3.390301 13 O 3.335421 2.479076 3.278382 3.326914 3.791237 14 O 4.131720 2.322173 2.317358 3.772817 3.861644 15 C 5.263208 3.696515 3.757847 4.782916 4.661800 16 H 5.134500 4.024026 4.212510 5.248820 5.290407 17 H 5.851312 4.113110 4.328273 4.579001 4.228085 18 H 5.910406 4.304842 4.088240 5.578654 5.389386 19 C 5.138342 4.296593 5.339955 2.396216 2.702435 20 H 6.003805 4.825994 5.771662 2.580603 2.405095 21 H 4.955000 4.138178 5.180457 2.797840 3.054036 22 H 5.474167 5.041990 6.123957 3.233886 3.681645 11 12 13 14 15 11 O 0.000000 12 C 3.431429 0.000000 13 O 3.374475 1.206091 0.000000 14 O 4.553058 1.379979 2.257067 0.000000 15 C 5.427429 2.420748 2.689835 1.453977 0.000000 16 H 5.652351 2.619875 2.481637 2.104350 1.095054 17 H 5.219089 2.818766 2.924723 2.077699 1.094535 18 H 6.359110 3.252926 3.706308 2.002828 1.095163 19 C 1.456561 4.039686 3.630623 5.070124 5.596579 20 H 2.112924 4.558084 4.286758 5.375885 5.826442 21 H 2.064013 3.521884 2.866545 4.528075 4.852265 22 H 2.010140 4.886246 4.373200 6.021608 6.557874 16 17 18 19 20 16 H 0.000000 17 H 1.804468 0.000000 18 H 1.816691 1.813678 0.000000 19 C 5.734553 5.165306 6.608905 0.000000 20 H 6.115245 5.228952 6.777895 1.095126 0.000000 21 H 4.858211 4.430452 5.912649 1.097289 1.812167 22 H 6.590979 6.170202 7.594512 1.094071 1.815755 21 22 21 H 0.000000 22 H 1.814028 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2666009 0.7719287 0.6264324 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4742302548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202710722188 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=1.11D-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=1.26D-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 -0.002038708 -0.000974787 -0.001196175 2 1 -0.000066005 -0.000033541 -0.000129793 3 6 -0.000929566 -0.002436697 -0.001898402 4 1 -0.000051509 -0.000570753 -0.000286824 5 6 -0.000960633 0.002962069 0.000453229 6 1 -0.000059418 0.000527527 0.000217249 7 6 -0.001340014 0.002558562 -0.000107911 8 1 -0.000099210 0.000153779 0.000050141 9 6 -0.001936616 -0.001167016 0.000095913 10 8 0.000903616 -0.001797135 0.001038923 11 8 -0.001565060 -0.000560816 0.000311338 12 6 0.000198698 0.001426957 -0.000248355 13 8 0.003000030 -0.000000397 0.001244065 14 8 0.001064665 0.000254901 0.000450289 15 6 0.000948567 0.000248399 -0.000008560 16 1 0.000101134 0.000033623 -0.000006229 17 1 0.000072212 0.000014949 -0.000010288 18 1 0.000063079 0.000009231 -0.000014632 19 6 0.002009519 -0.000518494 0.000044066 20 1 0.000229440 -0.000028299 0.000002890 21 1 0.000228219 -0.000205575 -0.000056473 22 1 0.000227561 0.000103515 0.000055538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000030 RMS 0.001020245 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= -0.0000003952 Current lowest Hessian eigenvalue = 0.0000002901 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 = 0.005462048 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 5.31400 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034760 0.999010 0.789577 2 1 0 1.166990 1.384646 1.819391 3 6 0 1.645047 1.844226 -0.324808 4 1 0 2.668351 2.089464 -0.484655 5 6 0 0.470555 2.070305 -0.935369 6 1 0 0.133384 2.550667 -1.823361 7 6 0 -0.362876 1.366913 0.134617 8 1 0 -0.924135 2.079649 0.785898 9 6 0 1.315953 -0.479071 0.744158 10 8 0 1.010784 -1.291651 1.583513 11 8 0 1.930465 -0.821041 -0.434587 12 6 0 -1.312177 0.288547 -0.325922 13 8 0 -1.297597 -0.429773 -1.294529 14 8 0 -2.367758 0.280416 0.562491 15 6 0 -3.435042 -0.676839 0.322058 16 1 0 -3.704651 -0.691900 -0.739183 17 1 0 -3.096270 -1.663109 0.654525 18 1 0 -4.247624 -0.292744 0.947835 19 6 0 1.825463 -2.220655 -0.822806 20 1 0 1.958617 -2.879134 0.042016 21 1 0 0.837149 -2.353147 -1.280732 22 1 0 2.630168 -2.335821 -1.555109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107572 0.000000 3 C 1.526006 2.244402 0.000000 4 H 2.341234 2.838923 1.064352 0.000000 5 C 2.107472 2.922987 1.342880 2.243617 0.000000 6 H 3.169789 3.962018 2.242732 2.903602 1.064407 7 C 1.586730 2.275801 2.114392 3.177092 1.527821 8 H 2.237201 2.433915 2.808877 3.810559 2.215403 9 C 1.505275 2.156793 2.578507 3.152195 3.167778 10 O 2.424466 2.691209 3.725279 4.296136 4.235489 11 O 2.369272 3.244744 2.682752 3.003002 3.277498 12 C 2.693921 3.456888 3.341454 4.371854 2.593110 13 O 3.438722 4.366097 3.843251 4.767724 3.083139 14 O 3.484979 3.910700 4.397204 5.452666 3.674685 15 C 4.796475 5.260269 5.708021 6.749416 4.937774 16 H 5.259116 5.881431 5.934889 6.958155 5.010051 17 H 4.916353 5.368530 5.978342 6.972115 5.402628 18 H 5.440337 5.735094 6.396080 7.453701 5.602827 19 C 3.686629 4.518074 4.099245 4.404762 4.501198 20 H 4.056151 4.686742 4.747948 5.046589 5.259900 21 H 3.944894 4.867305 4.380003 4.870711 4.452032 22 H 4.377668 5.231636 4.467314 4.553073 4.945903 6 7 8 9 10 6 H 0.000000 7 C 2.341201 0.000000 8 H 2.854546 1.116768 0.000000 9 C 4.143661 2.568591 3.400997 0.000000 10 O 5.209610 3.324787 3.968094 1.207449 0.000000 11 O 4.065293 3.220333 4.248803 1.372592 2.267160 12 C 3.073948 1.508689 2.143541 2.939621 3.396928 13 O 3.348192 2.478758 3.280982 3.315013 3.788744 14 O 4.135461 2.320152 2.317584 3.765574 3.863733 15 C 5.268138 3.694626 3.757396 4.773806 4.662042 16 H 5.140057 4.021156 4.211724 5.239471 5.290553 17 H 5.858881 4.113731 4.329395 4.569211 4.227162 18 H 5.912507 4.301983 4.086570 5.570421 5.390062 19 C 5.160403 4.310004 5.351713 2.397518 2.705018 20 H 6.024437 4.840126 5.783870 2.581923 2.407219 21 H 4.983686 4.157177 5.198342 2.800285 3.059547 22 H 5.493966 5.052102 6.132680 3.234395 3.682885 11 12 13 14 15 11 O 0.000000 12 C 3.428953 0.000000 13 O 3.363476 1.205983 0.000000 14 O 4.547756 1.379708 2.257905 0.000000 15 C 5.420513 2.420414 2.691295 1.453698 0.000000 16 H 5.644819 2.618395 2.484156 2.104052 1.095056 17 H 5.211843 2.820146 2.924920 2.077616 1.094545 18 H 6.352871 3.252262 3.708050 2.002723 1.095178 19 C 1.456249 4.048182 3.630879 5.075185 5.600624 20 H 2.112745 4.568115 4.288199 5.382487 5.832674 21 H 2.063650 3.536921 2.873447 4.539223 4.861127 22 H 2.009904 4.892882 4.373587 6.025628 6.562221 16 17 18 19 20 16 H 0.000000 17 H 1.804382 0.000000 18 H 1.816638 1.813710 0.000000 19 C 5.738139 5.168832 6.613199 0.000000 20 H 6.121019 5.235052 6.784346 1.095098 0.000000 21 H 4.866309 4.437698 5.921713 1.097276 1.812185 22 H 6.595313 6.174717 7.598876 1.094112 1.815757 21 22 21 H 0.000000 22 H 1.813974 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652787 0.7730959 0.6265807 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5030041756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203124715484 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=1.76D-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=7.21D-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 -0.001591839 -0.000833702 -0.001053600 2 1 -0.000030123 -0.000029652 -0.000117053 3 6 -0.000835595 -0.002068107 -0.001733764 4 1 -0.000060628 -0.000486048 -0.000266441 5 6 -0.000858132 0.002547996 0.000496609 6 1 -0.000058705 0.000450626 0.000205674 7 6 -0.001088603 0.002154268 0.000053866 8 1 -0.000075955 0.000121213 0.000064499 9 6 -0.001669860 -0.001027505 0.000045175 10 8 0.000630909 -0.001458982 0.000875303 11 8 -0.001592617 -0.000564045 0.000133976 12 6 0.000170142 0.001257740 -0.000175305 13 8 0.002625613 0.000128560 0.001095425 14 8 0.000752415 0.000360456 0.000251686 15 6 0.000840358 0.000120146 0.000006126 16 1 0.000083712 0.000012570 -0.000002720 17 1 0.000079856 0.000011399 -0.000004394 18 1 0.000054582 -0.000008218 -0.000008707 19 6 0.001953473 -0.000549978 0.000103053 20 1 0.000223326 -0.000020526 0.000015057 21 1 0.000227653 -0.000211057 -0.000047638 22 1 0.000220020 0.000092845 0.000063172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625613 RMS 0.000886122 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 = 0.006273318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 5.49111 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029420 0.996012 0.785818 2 1 0 1.166355 1.383478 1.814538 3 6 0 1.642303 1.836856 -0.330938 4 1 0 2.667665 2.069519 -0.496554 5 6 0 0.467064 2.079378 -0.933543 6 1 0 0.129967 2.570378 -1.815664 7 6 0 -0.366659 1.374443 0.135130 8 1 0 -0.927192 2.084636 0.789187 9 6 0 1.310050 -0.482675 0.744154 10 8 0 1.012225 -1.295465 1.585848 11 8 0 1.925891 -0.822624 -0.434432 12 6 0 -1.311565 0.293149 -0.326358 13 8 0 -1.290552 -0.429283 -1.291654 14 8 0 -2.366014 0.281597 0.562971 15 6 0 -3.432003 -0.676599 0.322097 16 1 0 -3.701170 -0.691757 -0.739251 17 1 0 -3.092458 -1.662659 0.654435 18 1 0 -4.245327 -0.293492 0.947543 19 6 0 1.832855 -2.222857 -0.822258 20 1 0 1.968699 -2.880078 0.043064 21 1 0 0.846910 -2.363066 -1.282936 22 1 0 2.640447 -2.332020 -1.552371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107766 0.000000 3 C 1.526364 2.243912 0.000000 4 H 2.341098 2.840022 1.064391 0.000000 5 C 2.108584 2.919799 1.342809 2.243591 0.000000 6 H 3.171018 3.957423 2.242683 2.903588 1.064356 7 C 1.586077 2.273900 2.113521 3.176362 1.527772 8 H 2.239073 2.434319 2.813962 3.817900 2.216253 9 C 1.505657 2.156130 2.578069 3.145817 3.176383 10 O 2.427181 2.693100 3.725922 4.289521 4.246656 11 O 2.366454 3.240624 2.676559 2.986399 3.286168 12 C 2.685361 3.451426 3.332926 4.361047 2.592839 13 O 3.424854 4.355562 3.828838 4.748019 3.083965 14 O 3.476927 3.906174 4.391414 5.445841 3.673950 15 C 4.787166 5.255110 5.700218 6.739236 4.937080 16 H 5.249083 5.875477 5.925648 6.945905 5.009103 17 H 4.906696 5.363047 5.969550 6.959378 5.403213 18 H 5.432489 5.731510 6.390390 7.447060 5.601395 19 C 3.686805 4.516920 4.093773 4.384915 4.515195 20 H 4.056846 4.686127 4.742983 5.027748 5.273033 21 H 3.949235 4.871651 4.379304 4.856064 4.472322 22 H 4.374737 5.226274 4.457322 4.526481 4.956508 6 7 8 9 10 6 H 0.000000 7 C 2.341472 0.000000 8 H 2.852854 1.116406 0.000000 9 C 4.155286 2.575102 3.405638 0.000000 10 O 5.224308 3.336811 3.977574 1.207383 0.000000 11 O 4.079903 3.226033 4.253174 1.372549 2.267133 12 C 3.079257 1.508316 2.145136 2.936114 3.402972 13 O 3.360123 2.478451 3.283553 3.303105 3.785904 14 O 4.138399 2.318358 2.317830 3.759041 3.865993 15 C 5.272618 3.692975 3.757215 4.764746 4.661675 16 H 5.145658 4.019041 4.211821 5.230347 5.290240 17 H 5.865493 4.113836 4.329983 4.558782 4.225019 18 H 5.914411 4.299545 4.085412 5.562318 5.390105 19 C 5.182835 4.323774 5.363685 2.399001 2.707852 20 H 6.045104 4.854207 5.795799 2.583194 2.409569 21 H 5.013649 4.177635 5.217585 2.803474 3.065456 22 H 5.514104 5.062431 6.141481 3.234820 3.684287 11 12 13 14 15 11 O 0.000000 12 C 3.426040 0.000000 13 O 3.351873 1.205880 0.000000 14 O 4.542529 1.379457 2.258673 0.000000 15 C 5.413011 2.420157 2.692799 1.453441 0.000000 16 H 5.636830 2.617390 2.486990 2.103768 1.095053 17 H 5.203375 2.821119 2.924951 2.077551 1.094556 18 H 6.346162 3.251758 3.709871 2.002608 1.095194 19 C 1.455924 4.057534 3.632205 5.081501 5.605282 20 H 2.112570 4.578862 4.290756 5.390384 5.839586 21 H 2.063279 3.553806 2.882419 4.552417 4.871283 22 H 2.009640 4.900308 4.375058 6.030781 6.567244 16 17 18 19 20 16 H 0.000000 17 H 1.804312 0.000000 18 H 1.816590 1.813737 0.000000 19 C 5.742524 5.172345 6.618077 0.000000 20 H 6.127657 5.241297 6.791365 1.095070 0.000000 21 H 4.875848 4.445514 5.932037 1.097255 1.812178 22 H 6.600585 6.179339 7.603884 1.094159 1.815771 21 22 21 H 0.000000 22 H 1.813927 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639947 0.7742169 0.6266725 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5285068291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203485013311 A.U. after 12 cycles NFock= 11 Conv=0.23D-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=7.16D-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 -0.001200243 -0.000703289 -0.000918144 2 1 -0.000000366 -0.000026860 -0.000104718 3 6 -0.000746980 -0.001723146 -0.001566106 4 1 -0.000066929 -0.000406922 -0.000244585 5 6 -0.000766895 0.002160800 0.000522472 6 1 -0.000058492 0.000378766 0.000192045 7 6 -0.000864190 0.001785774 0.000194332 8 1 -0.000055240 0.000092636 0.000075445 9 6 -0.001416991 -0.000892073 -0.000011442 10 8 0.000392348 -0.001160117 0.000705362 11 8 -0.001573241 -0.000570375 -0.000026904 12 6 0.000141817 0.001100829 -0.000101961 13 8 0.002265363 0.000245805 0.000956451 14 8 0.000471980 0.000452767 0.000088117 15 6 0.000742688 0.000009495 0.000012337 16 1 0.000069247 -0.000005341 -0.000000448 17 1 0.000086103 0.000008576 -0.000000011 18 1 0.000046411 -0.000023825 -0.000004748 19 6 0.001882807 -0.000578005 0.000170749 20 1 0.000214888 -0.000012686 0.000027567 21 1 0.000225974 -0.000213228 -0.000036512 22 1 0.000209938 0.000080419 0.000070702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265363 RMS 0.000766409 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 = 0.007189772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 5.66818 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024880 0.993107 0.782062 2 1 0 1.167033 1.382273 1.809634 3 6 0 1.639531 1.829832 -0.337255 4 1 0 2.666559 2.050500 -0.509068 5 6 0 0.463420 2.088196 -0.931365 6 1 0 0.126038 2.589461 -1.807527 7 6 0 -0.370091 1.381575 0.136282 8 1 0 -0.929709 2.089006 0.793486 9 6 0 1.304329 -0.486254 0.743903 10 8 0 1.013159 -1.298929 1.587958 11 8 0 1.920767 -0.824452 -0.434745 12 6 0 -1.310991 0.297784 -0.326547 13 8 0 -1.283607 -0.428353 -1.288780 14 8 0 -2.364876 0.283235 0.563044 15 6 0 -3.428915 -0.676770 0.322151 16 1 0 -3.697849 -0.692447 -0.739241 17 1 0 -3.087787 -1.662286 0.654522 18 1 0 -4.243114 -0.295110 0.947370 19 6 0 1.841031 -2.225516 -0.821309 20 1 0 1.979831 -2.880824 0.044961 21 1 0 0.857807 -2.374579 -1.284939 22 1 0 2.651792 -2.328377 -1.548898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107953 0.000000 3 C 1.526688 2.243367 0.000000 4 H 2.340984 2.841036 1.064425 0.000000 5 C 2.109571 2.916586 1.342742 2.243564 0.000000 6 H 3.172103 3.952825 2.242632 2.903571 1.064309 7 C 1.585524 2.272193 2.112760 3.175717 1.527718 8 H 2.240881 2.434822 2.818997 3.825085 2.217187 9 C 1.506007 2.155464 2.577890 3.140180 3.184563 10 O 2.429616 2.694747 3.726652 4.283682 4.256973 11 O 2.363632 3.236508 2.670922 2.971040 3.294543 12 C 2.677458 3.446736 3.324586 4.350429 2.592279 13 O 3.411459 4.345592 3.814386 4.728264 3.084294 14 O 3.470207 3.903364 4.386090 5.439485 3.672928 15 C 4.778734 5.251191 5.692716 6.729319 4.936254 16 H 5.240194 5.870972 5.917020 6.934150 5.008497 17 H 4.897082 5.357902 5.960374 6.946310 5.402983 18 H 5.425734 5.729468 6.385230 7.440879 5.600112 19 C 3.687334 4.515780 4.089103 4.366154 4.529684 20 H 4.057412 4.684945 4.738373 5.009641 5.286197 21 H 3.954961 4.877083 4.380214 4.843024 4.494098 22 H 4.371782 5.220457 4.447860 4.500670 4.967538 6 7 8 9 10 6 H 0.000000 7 C 2.341693 0.000000 8 H 2.851373 1.116042 0.000000 9 C 4.166315 2.581021 3.409597 0.000000 10 O 5.237927 3.347514 3.985477 1.207332 0.000000 11 O 4.093945 3.231201 4.256996 1.372438 2.267203 12 C 3.083851 1.508014 2.146702 2.932656 3.408298 13 O 3.370964 2.478135 3.286058 3.291286 3.782679 14 O 4.140403 2.316818 2.318106 3.753384 3.868438 15 C 5.276503 3.691576 3.757353 4.755814 4.660619 16 H 5.151142 4.017721 4.212877 5.221496 5.289355 17 H 5.870921 4.113337 4.329989 4.547716 4.221503 18 H 5.916054 4.297609 4.084892 5.554463 5.389472 19 C 5.205558 4.337874 5.375841 2.400619 2.710812 20 H 6.065664 4.868113 5.807317 2.584336 2.411989 21 H 5.044826 4.199559 5.238192 2.807375 3.071595 22 H 5.534569 5.073003 6.150382 3.235122 3.685750 11 12 13 14 15 11 O 0.000000 12 C 3.422774 0.000000 13 O 3.339804 1.205785 0.000000 14 O 4.537543 1.379224 2.259370 0.000000 15 C 5.404980 2.419952 2.694282 1.453210 0.000000 16 H 5.628410 2.616862 2.490041 2.103502 1.095045 17 H 5.193658 2.821591 2.924736 2.077504 1.094570 18 H 6.339076 3.251420 3.711712 2.002490 1.095210 19 C 1.455599 4.067810 3.634789 5.089197 5.610566 20 H 2.112409 4.590324 4.294591 5.399645 5.847155 21 H 2.062913 3.572635 2.893694 4.567790 4.882753 22 H 2.009359 4.908616 4.377799 6.037200 6.572947 16 17 18 19 20 16 H 0.000000 17 H 1.804257 0.000000 18 H 1.816549 1.813757 0.000000 19 C 5.747716 5.175766 6.623558 0.000000 20 H 6.135147 5.247585 6.798920 1.095042 0.000000 21 H 4.886855 4.453828 5.943634 1.097225 1.812142 22 H 6.606796 6.183972 7.609551 1.094212 1.815796 21 22 21 H 0.000000 22 H 1.813889 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2627703 0.7752767 0.6266935 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5499860186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000381 -0.000075 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203797822003 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=7.11D-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 -0.000866547 -0.000585683 -0.000793611 2 1 0.000023137 -0.000025052 -0.000093148 3 6 -0.000664053 -0.001406069 -0.001398623 4 1 -0.000070248 -0.000334346 -0.000221772 5 6 -0.000686432 0.001809071 0.000531589 6 1 -0.000058453 0.000313527 0.000176676 7 6 -0.000669395 0.001459059 0.000309044 8 1 -0.000037174 0.000068327 0.000082923 9 6 -0.001182076 -0.000764017 -0.000070674 10 8 0.000192229 -0.000905700 0.000533578 11 8 -0.001507997 -0.000579330 -0.000165503 12 6 0.000112105 0.000960310 -0.000032252 13 8 0.001922657 0.000346799 0.000830344 14 8 0.000227874 0.000526066 -0.000038541 15 6 0.000654160 -0.000081739 0.000010721 16 1 0.000057616 -0.000019786 0.000000703 17 1 0.000090311 0.000006599 0.000002814 18 1 0.000038720 -0.000037059 -0.000002681 19 6 0.001798526 -0.000600902 0.000244343 20 1 0.000204263 -0.000004960 0.000039764 21 1 0.000223138 -0.000211893 -0.000023379 22 1 0.000197640 0.000066776 0.000077684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922657 RMS 0.000662284 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 = 0.008185269 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17705 NET REACTION COORDINATE UP TO THIS POINT = 5.84523 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021210 0.990325 0.778336 2 1 0 1.169057 1.380991 1.804729 3 6 0 1.636750 1.823284 -0.343687 4 1 0 2.665038 2.032725 -0.522055 5 6 0 0.459618 2.096663 -0.928851 6 1 0 0.121550 2.607673 -1.799047 7 6 0 -0.373132 1.388233 0.138110 8 1 0 -0.931620 2.092719 0.798815 9 6 0 1.298881 -0.489762 0.743326 10 8 0 1.013552 -1.302021 1.589725 11 8 0 1.915208 -0.826565 -0.435575 12 6 0 -1.310488 0.302438 -0.326438 13 8 0 -1.276887 -0.426929 -1.285920 14 8 0 -2.364419 0.285359 0.562719 15 6 0 -3.425796 -0.677378 0.322184 16 1 0 -3.694663 -0.694005 -0.739199 17 1 0 -3.082226 -1.661995 0.654759 18 1 0 -4.241043 -0.297679 0.947254 19 6 0 1.849987 -2.228690 -0.819831 20 1 0 1.991973 -2.881324 0.047910 21 1 0 0.869835 -2.387724 -1.286548 22 1 0 2.664153 -2.325092 -1.544579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108134 0.000000 3 C 1.526972 2.242777 0.000000 4 H 2.340894 2.841942 1.064452 0.000000 5 C 2.110416 2.913408 1.342681 2.243535 0.000000 6 H 3.173028 3.948318 2.242581 2.903550 1.064266 7 C 1.585058 2.270687 2.112113 3.175164 1.527662 8 H 2.242596 2.435419 2.823903 3.832003 2.218195 9 C 1.506315 2.154796 2.577971 3.135365 3.192199 10 O 2.431721 2.696102 3.727464 4.278733 4.266277 11 O 2.360911 3.232492 2.666023 2.957239 3.302624 12 C 2.670306 3.442862 3.316546 4.340158 2.591413 13 O 3.398678 4.336280 3.800071 4.708732 3.084066 14 O 3.464961 3.902365 4.381339 5.433734 3.671619 15 C 4.771286 5.248571 5.685601 6.719796 4.935264 16 H 5.232528 5.867960 5.909072 6.923006 5.008178 17 H 4.887563 5.353094 5.950865 6.933029 5.401851 18 H 5.420221 5.729082 6.380710 7.435295 5.599005 19 C 3.688234 4.514619 4.085422 4.348867 4.544633 20 H 4.057779 4.683048 4.734223 4.992571 5.299295 21 H 3.962055 4.883518 4.382891 4.831933 4.517295 22 H 4.368888 5.214233 4.439225 4.476173 4.979057 6 7 8 9 10 6 H 0.000000 7 C 2.341863 0.000000 8 H 2.850128 1.115680 0.000000 9 C 4.176587 2.586267 3.412832 0.000000 10 O 5.250253 3.356717 3.991678 1.207298 0.000000 11 O 4.107342 3.235884 4.260325 1.372262 2.267351 12 C 3.087624 1.507777 2.148218 2.929298 3.412790 13 O 3.380494 2.477791 3.288458 3.279690 3.779051 14 O 4.141391 2.315567 2.318449 3.748760 3.871073 15 C 5.279664 3.690446 3.757862 4.747118 4.658824 16 H 5.156340 4.017208 4.214941 5.212972 5.287803 17 H 5.874982 4.112178 4.329404 4.536086 4.216532 18 H 5.917386 4.296249 4.085134 5.547003 5.388157 19 C 5.228458 4.352246 5.388129 2.402301 2.713724 20 H 6.085953 4.881698 5.818278 2.585256 2.414270 21 H 5.077065 4.222851 5.260072 2.811891 3.077719 22 H 5.555336 5.083829 6.159394 3.235261 3.687143 11 12 13 14 15 11 O 0.000000 12 C 3.419309 0.000000 13 O 3.327501 1.205699 0.000000 14 O 4.533009 1.379008 2.259988 0.000000 15 C 5.396552 2.419768 2.695650 1.453011 0.000000 16 H 5.619645 2.616785 2.493166 2.103258 1.095035 17 H 5.182771 2.821489 2.924187 2.077476 1.094585 18 H 6.331774 3.251243 3.713488 2.002378 1.095222 19 C 1.455288 4.079050 3.638807 5.098343 5.616462 20 H 2.112271 4.602470 4.299837 5.410274 5.855324 21 H 2.062566 3.593410 2.907427 4.585364 4.895482 22 H 2.009077 4.917881 4.381977 6.044973 6.579304 16 17 18 19 20 16 H 0.000000 17 H 1.804218 0.000000 18 H 1.816516 1.813772 0.000000 19 C 5.753686 5.179024 6.629633 0.000000 20 H 6.143430 5.253811 6.806947 1.095019 0.000000 21 H 4.899278 4.462527 5.956445 1.097185 1.812074 22 H 6.613896 6.188510 7.615863 1.094267 1.815831 21 22 21 H 0.000000 22 H 1.813858 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2616268 0.7762556 0.6266252 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5662360147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000430 -0.000116 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204069701631 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.000592673 -0.000483116 -0.000683551 2 1 0.000040383 -0.000024071 -0.000082652 3 6 -0.000587544 -0.001121922 -0.001235338 4 1 -0.000070613 -0.000269456 -0.000198688 5 6 -0.000616175 0.001500633 0.000525790 6 1 -0.000058264 0.000256437 0.000160233 7 6 -0.000506124 0.001178185 0.000394633 8 1 -0.000021907 0.000048371 0.000086975 9 6 -0.000969279 -0.000646760 -0.000129001 10 8 0.000033013 -0.000697911 0.000366179 11 8 -0.001400497 -0.000589729 -0.000276951 12 6 0.000080554 0.000838240 0.000030508 13 8 0.001601919 0.000428155 0.000719081 14 8 0.000024094 0.000576161 -0.000127891 15 6 0.000573531 -0.000151816 0.000002677 16 1 0.000048599 -0.000030514 0.000000913 17 1 0.000091970 0.000005572 0.000004152 18 1 0.000031679 -0.000047437 -0.000002313 19 6 0.001702841 -0.000616987 0.000319661 20 1 0.000191781 0.000002427 0.000050853 21 1 0.000219004 -0.000207047 -0.000008828 22 1 0.000183706 0.000052583 0.000083556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702841 RMS 0.000574096 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 = 0.009222411 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17703 NET REACTION COORDINATE UP TO THIS POINT = 6.02226 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018437 0.987691 0.774658 2 1 0 1.172375 1.379591 1.799871 3 6 0 1.633978 1.817338 -0.350141 4 1 0 2.663128 2.016500 -0.535310 5 6 0 0.455673 2.104704 -0.926037 6 1 0 0.116499 2.624817 -1.790343 7 6 0 -0.375758 1.394357 0.140604 8 1 0 -0.932882 2.095765 0.805127 9 6 0 1.293804 -0.493154 0.742356 10 8 0 1.013402 -1.304741 1.591024 11 8 0 1.909397 -0.828994 -0.436935 12 6 0 -1.310102 0.307097 -0.325993 13 8 0 -1.270538 -0.424982 -1.283087 14 8 0 -2.364686 0.287960 0.562038 15 6 0 -3.422678 -0.678418 0.322158 16 1 0 -3.691578 -0.696403 -0.739182 17 1 0 -3.075828 -1.661781 0.655096 18 1 0 -4.239180 -0.301213 0.947115 19 6 0 1.859670 -2.232411 -0.817707 20 1 0 2.005015 -2.881540 0.052083 21 1 0 0.882917 -2.402433 -1.287545 22 1 0 2.677404 -2.322374 -1.539340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108307 0.000000 3 C 1.527212 2.242153 0.000000 4 H 2.340827 2.842721 1.064472 0.000000 5 C 2.111110 2.910331 1.342624 2.243503 0.000000 6 H 3.173784 3.943995 2.242531 2.903528 1.064228 7 C 1.584671 2.269383 2.111583 3.174704 1.527610 8 H 2.244193 2.436089 2.828593 3.838533 2.219255 9 C 1.506576 2.154126 2.578302 3.131428 3.199197 10 O 2.433459 2.697133 3.728353 4.274755 4.274456 11 O 2.358413 3.228677 2.662041 2.945272 3.310456 12 C 2.663970 3.439802 3.308930 4.330407 2.590252 13 O 3.386645 4.327694 3.786106 4.689748 3.083277 14 O 3.461265 3.903164 4.377258 5.428714 3.670061 15 C 4.764890 5.247242 5.678957 6.710802 4.934102 16 H 5.226100 5.866394 5.901846 6.912574 5.008073 17 H 4.878217 5.348615 5.941131 6.919713 5.399804 18 H 5.416046 5.730377 6.376921 7.430426 5.598104 19 C 3.689493 4.513386 4.082894 4.333421 4.559990 20 H 4.057882 4.680310 4.730636 4.976841 5.312232 21 H 3.970389 4.890770 4.387401 4.823067 4.541751 22 H 4.366153 5.207686 4.431721 4.453551 4.991117 6 7 8 9 10 6 H 0.000000 7 C 2.341987 0.000000 8 H 2.849133 1.115325 0.000000 9 C 4.185971 2.590799 3.415344 0.000000 10 O 5.261132 3.364315 3.996135 1.207285 0.000000 11 O 4.120074 3.240181 4.263271 1.372031 2.267545 12 C 3.090524 1.507596 2.149665 2.926106 3.416379 13 O 3.388577 2.477402 3.290716 3.268473 3.775033 14 O 4.141362 2.314640 2.318903 3.745291 3.873885 15 C 5.282025 3.689591 3.758780 4.738786 4.656297 16 H 5.161094 4.017457 4.217996 5.204834 5.285525 17 H 5.877588 4.110360 4.328264 4.524045 4.210135 18 H 5.918383 4.295515 4.086229 5.540097 5.386214 19 C 5.251412 4.366800 5.400467 2.403959 2.716382 20 H 6.105817 4.894816 5.828541 2.585863 2.416182 21 H 5.110132 4.247292 5.283009 2.816855 3.083523 22 H 5.576374 5.094910 6.168521 3.235202 3.688314 11 12 13 14 15 11 O 0.000000 12 C 3.415872 0.000000 13 O 3.315295 1.205626 0.000000 14 O 4.529163 1.378809 2.260516 0.000000 15 C 5.387941 2.419569 2.696803 1.452851 0.000000 16 H 5.610690 2.617091 2.496184 2.103042 1.095022 17 H 5.170931 2.820780 2.923233 2.077467 1.094603 18 H 6.324487 3.251206 3.715098 2.002283 1.095231 19 C 1.455005 4.091251 3.644390 5.108928 5.622934 20 H 2.112162 4.615231 4.306578 5.422184 5.864004 21 H 2.062257 3.616002 2.923646 4.605008 4.909330 22 H 2.008810 4.928137 4.387711 6.054115 6.586256 16 17 18 19 20 16 H 0.000000 17 H 1.804193 0.000000 18 H 1.816492 1.813783 0.000000 19 C 5.760367 5.182075 6.636271 0.000000 20 H 6.152406 5.259887 6.815361 1.095002 0.000000 21 H 4.912967 4.471474 5.970319 1.097132 1.811974 22 H 6.621779 6.192867 7.622774 1.094320 1.815875 21 22 21 H 0.000000 22 H 1.813833 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605830 0.7771314 0.6264472 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5756983515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204307166574 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=7.00D-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 -0.000378122 -0.000397150 -0.000590416 2 1 0.000051684 -0.000023708 -0.000073421 3 6 -0.000518525 -0.000875234 -0.001080837 4 1 -0.000068390 -0.000213236 -0.000176132 5 6 -0.000555390 0.001240521 0.000508099 6 1 -0.000057637 0.000208476 0.000143634 7 6 -0.000374886 0.000944405 0.000450006 8 1 -0.000009537 0.000032595 0.000087869 9 6 -0.000782089 -0.000543300 -0.000182831 10 8 -0.000085707 -0.000535327 0.000210284 11 8 -0.001257534 -0.000599684 -0.000358125 12 6 0.000047748 0.000734778 0.000083462 13 8 0.001307960 0.000488009 0.000622972 14 8 -0.000136767 0.000601159 -0.000181771 15 6 0.000499638 -0.000199685 -0.000009651 16 1 0.000041824 -0.000037447 0.000000422 17 1 0.000090795 0.000005486 0.000004233 18 1 0.000025434 -0.000054587 -0.000003295 19 6 0.001599255 -0.000624903 0.000391502 20 1 0.000177984 0.000009195 0.000060026 21 1 0.000213329 -0.000198956 0.000006229 22 1 0.000168933 0.000038593 0.000087743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599255 RMS 0.000501063 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 = 0.010266904 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.19927 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016527 0.985212 0.771032 2 1 0 1.176838 1.378030 1.795098 3 6 0 1.631233 1.812094 -0.356521 4 1 0 2.660871 2.002044 -0.548604 5 6 0 0.451607 2.112283 -0.922974 6 1 0 0.110924 2.640789 -1.781536 7 6 0 -0.377977 1.399919 0.143698 8 1 0 -0.933495 2.098170 0.812305 9 6 0 1.289177 -0.496395 0.740942 10 8 0 1.012742 -1.307112 1.591754 11 8 0 1.903574 -0.831760 -0.438794 12 6 0 -1.309882 0.311744 -0.325199 13 8 0 -1.264711 -0.422516 -1.280296 14 8 0 -2.365672 0.290983 0.561082 15 6 0 -3.419612 -0.679843 0.322034 16 1 0 -3.688560 -0.699533 -0.739251 17 1 0 -3.068739 -1.661628 0.655475 18 1 0 -4.237589 -0.305634 0.946868 19 6 0 1.869985 -2.236678 -0.814850 20 1 0 2.018793 -2.881457 0.057577 21 1 0 0.896904 -2.418517 -1.287719 22 1 0 2.691354 -2.320417 -1.533171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108475 0.000000 3 C 1.527407 2.241506 0.000000 4 H 2.340780 2.843358 1.064487 0.000000 5 C 2.111653 2.907405 1.342573 2.243469 0.000000 6 H 3.174375 3.939929 2.242486 2.903506 1.064195 7 C 1.584352 2.268271 2.111168 3.174340 1.527567 8 H 2.245655 2.436799 2.832988 3.844578 2.220338 9 C 1.506786 2.153447 2.578866 3.128365 3.205518 10 O 2.434820 2.697826 3.729309 4.271764 4.281470 11 O 2.356251 3.225150 2.659116 2.935302 3.318136 12 C 2.658469 3.437499 3.301846 4.321331 2.588845 13 O 3.375454 4.319858 3.772709 4.671623 3.081985 14 O 3.459090 3.905616 4.373902 5.424506 3.668326 15 C 4.759552 5.247105 5.672849 6.702447 4.932782 16 H 5.220839 5.866113 5.895333 6.902908 5.008097 17 H 4.869139 5.344453 5.931325 6.906571 5.396919 18 H 5.413218 5.733257 6.373905 7.426343 5.597427 19 C 3.691069 4.512028 4.081619 4.320086 4.575690 20 H 4.057670 4.676654 4.727694 4.962690 5.324940 21 H 3.979716 4.898561 4.393682 4.816558 4.567218 22 H 4.363666 5.200928 4.425609 4.433280 5.003762 6 7 8 9 10 6 H 0.000000 7 C 2.342073 0.000000 8 H 2.848378 1.114984 0.000000 9 C 4.194413 2.594632 3.417182 0.000000 10 O 5.270511 3.370309 3.998915 1.207294 0.000000 11 O 4.132208 3.244251 4.265994 1.371762 2.267745 12 C 3.092581 1.507460 2.151023 2.923159 3.419062 13 O 3.395210 2.476959 3.292801 3.257791 3.770672 14 O 4.140407 2.314061 2.319519 3.743025 3.876838 15 C 5.283586 3.689005 3.760119 4.730944 4.653108 16 H 5.165287 4.018365 4.221948 5.197125 5.282516 17 H 5.878782 4.107942 4.326655 4.511819 4.202474 18 H 5.919051 4.295416 4.088204 5.533890 5.383755 19 C 5.274321 4.381437 5.412766 2.405496 2.718584 20 H 6.125153 4.907352 5.838005 2.586086 2.417519 21 H 5.143754 4.272556 5.306687 2.822038 3.088689 22 H 5.597667 5.106230 6.177759 3.234926 3.689130 11 12 13 14 15 11 O 0.000000 12 C 3.412742 0.000000 13 O 3.303579 1.205565 0.000000 14 O 4.526231 1.378629 2.260944 0.000000 15 C 5.379429 2.419321 2.697643 1.452734 0.000000 16 H 5.601761 2.617676 2.498902 2.102860 1.095010 17 H 5.158489 2.819486 2.921836 2.077476 1.094622 18 H 6.317496 3.251273 3.716440 2.002213 1.095234 19 C 1.454765 4.104360 3.651594 5.120845 5.629927 20 H 2.112089 4.628513 4.314823 5.435203 5.873099 21 H 2.062004 3.640148 2.942219 4.626431 4.924084 22 H 2.008571 4.939369 4.395046 6.064555 6.593722 16 17 18 19 20 16 H 0.000000 17 H 1.804180 0.000000 18 H 1.816477 1.813792 0.000000 19 C 5.767664 5.184934 6.643421 0.000000 20 H 6.161948 5.265781 6.824076 1.094995 0.000000 21 H 4.927698 4.480536 5.985037 1.097068 1.811842 22 H 6.630300 6.197003 7.630216 1.094369 1.815925 21 22 21 H 0.000000 22 H 1.813814 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2596523 0.7778819 0.6261404 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5766830389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000512 -0.000195 0.000098 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204516199268 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=2.40D-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 -0.000218812 -0.000328078 -0.000514885 2 1 0.000057765 -0.000023703 -0.000065508 3 6 -0.000458170 -0.000668471 -0.000939500 4 1 -0.000064318 -0.000166197 -0.000154904 5 6 -0.000503074 0.001029329 0.000482227 6 1 -0.000056380 0.000169760 0.000127866 7 6 -0.000274133 0.000755556 0.000477105 8 1 -0.000000028 0.000020549 0.000086108 9 6 -0.000622405 -0.000455495 -0.000228929 10 8 -0.000167717 -0.000413126 0.000072470 11 8 -0.001088811 -0.000606887 -0.000408369 12 6 0.000015089 0.000648272 0.000124575 13 8 0.001044881 0.000526468 0.000540568 14 8 -0.000254555 0.000601940 -0.000204612 15 6 0.000431315 -0.000225561 -0.000023637 16 1 0.000036767 -0.000040769 -0.000000506 17 1 0.000086821 0.000006159 0.000003441 18 1 0.000020033 -0.000058357 -0.000005149 19 6 0.001492102 -0.000623826 0.000454490 20 1 0.000163579 0.000015042 0.000066641 21 1 0.000205888 -0.000188154 0.000020692 22 1 0.000154162 0.000025551 0.000089816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492102 RMS 0.000441299 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 = 0.011300704 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17702 NET REACTION COORDINATE UP TO THIS POINT = 6.37630 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015385 0.982878 0.767444 2 1 0 1.182225 1.376272 1.790424 3 6 0 1.628520 1.807593 -0.362748 4 1 0 2.658321 1.989437 -0.561734 5 6 0 0.447448 2.119414 -0.919720 6 1 0 0.104902 2.655611 -1.772720 7 6 0 -0.379828 1.404928 0.147281 8 1 0 -0.933504 2.099990 0.820188 9 6 0 1.285049 -0.499471 0.739064 10 8 0 1.011635 -1.309182 1.591852 11 8 0 1.898006 -0.834865 -0.441075 12 6 0 -1.309871 0.316367 -0.324074 13 8 0 -1.259528 -0.419567 -1.277564 14 8 0 -2.367315 0.294340 0.559956 15 6 0 -3.416658 -0.681563 0.321787 16 1 0 -3.685586 -0.703214 -0.739454 17 1 0 -3.061192 -1.661509 0.655842 18 1 0 -4.236320 -0.310770 0.946442 19 6 0 1.880820 -2.241453 -0.811222 20 1 0 2.033122 -2.881083 0.064392 21 1 0 0.911603 -2.435701 -1.286907 22 1 0 2.705788 -2.319352 -1.526131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108640 0.000000 3 C 1.527555 2.240841 0.000000 4 H 2.340750 2.843849 1.064496 0.000000 5 C 2.112058 2.904658 1.342527 2.243436 0.000000 6 H 3.174815 3.936157 2.242447 2.903485 1.064169 7 C 1.584092 2.267323 2.110860 3.174067 1.527536 8 H 2.246973 2.437506 2.837040 3.850082 2.221415 9 C 1.506945 2.152753 2.579633 3.126118 3.211183 10 O 2.435817 2.698184 3.730321 4.269707 4.287374 11 O 2.354513 3.221966 2.657319 2.927340 3.325806 12 C 2.653765 3.435848 3.295360 4.313026 2.587266 13 O 3.365136 4.312743 3.760047 4.654595 3.080300 14 O 3.458294 3.909459 4.371272 5.421122 3.666501 15 C 4.755205 5.247981 5.667301 6.694790 4.931341 16 H 5.216587 5.866868 5.889464 6.893991 5.008163 17 H 4.860423 5.340597 5.921620 6.893817 5.393359 18 H 5.411652 5.737513 6.371640 7.423047 5.596967 19 C 3.692896 4.510492 4.081613 4.308965 4.591676 20 H 4.057125 4.672075 4.725445 4.950239 5.337396 21 H 3.989714 4.906562 4.401544 4.812353 4.593401 22 H 4.361499 5.194075 4.421045 4.415651 5.017018 6 7 8 9 10 6 H 0.000000 7 C 2.342130 0.000000 8 H 2.847836 1.114662 0.000000 9 C 4.201945 2.597837 3.418443 0.000000 10 O 5.278456 3.374812 4.000186 1.207326 0.000000 11 O 4.143902 3.248287 4.268678 1.371472 2.267912 12 C 3.093901 1.507356 2.152278 2.920525 3.420903 13 O 3.400525 2.476457 3.294696 3.247775 3.766052 14 O 4.138700 2.313831 2.320325 3.741922 3.879871 15 C 5.284418 3.688663 3.761847 4.723698 4.649382 16 H 5.168863 4.019776 4.226629 5.189869 5.278833 17 H 5.878740 4.105043 4.324690 4.499674 4.193825 18 H 5.919414 4.295906 4.091003 5.528484 5.380931 19 C 5.297131 4.396062 5.424947 2.406830 2.720180 20 H 6.143939 4.919257 5.846638 2.585898 2.418148 21 H 5.177667 4.298270 5.330737 2.827191 3.092945 22 H 5.619223 5.117773 6.187103 3.234435 3.689500 11 12 13 14 15 11 O 0.000000 12 C 3.410206 0.000000 13 O 3.292751 1.205519 0.000000 14 O 4.524394 1.378471 2.261268 0.000000 15 C 5.371324 2.418998 2.698106 1.452663 0.000000 16 H 5.593109 2.618417 2.501155 2.102717 1.094999 17 H 5.145893 2.817685 2.920012 2.077499 1.094643 18 H 6.311089 3.251402 3.717436 2.002176 1.095229 19 C 1.454577 4.118284 3.660400 5.133910 5.637396 20 H 2.112051 4.642218 4.324516 5.449104 5.882537 21 H 2.061819 3.665497 2.962885 4.649229 4.939508 22 H 2.008372 4.951512 4.403941 6.076144 6.601628 16 17 18 19 20 16 H 0.000000 17 H 1.804175 0.000000 18 H 1.816471 1.813800 0.000000 19 C 5.775483 5.187687 6.651039 0.000000 20 H 6.171945 5.271547 6.833039 1.094998 0.000000 21 H 4.943214 4.489626 6.000357 1.096992 1.811678 22 H 6.639309 6.200953 7.638121 1.094411 1.815980 21 22 21 H 0.000000 22 H 1.813799 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2588417 0.7784875 0.6256905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5676408904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204701852150 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.53D-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=6.88D-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 -0.000107174 -0.000274656 -0.000455691 2 1 0.000059684 -0.000023805 -0.000058852 3 6 -0.000407266 -0.000501144 -0.000814639 4 1 -0.000059329 -0.000128172 -0.000135640 5 6 -0.000458034 0.000862881 0.000451834 6 1 -0.000054435 0.000139481 0.000113714 7 6 -0.000200234 0.000606357 0.000480554 8 1 0.000006851 0.000011574 0.000082359 9 6 -0.000489980 -0.000383621 -0.000264911 10 8 -0.000219653 -0.000324235 -0.000042706 11 8 -0.000905617 -0.000609094 -0.000429667 12 6 -0.000015623 0.000575783 0.000153051 13 8 0.000815057 0.000545602 0.000469130 14 8 -0.000332029 0.000581906 -0.000202810 15 6 0.000367406 -0.000231249 -0.000036741 16 1 0.000032823 -0.000040931 -0.000001607 17 1 0.000080386 0.000007260 0.000002232 18 1 0.000015411 -0.000058852 -0.000007340 19 6 0.001385734 -0.000613554 0.000504178 20 1 0.000149308 0.000019724 0.000070393 21 1 0.000196642 -0.000175342 0.000033528 22 1 0.000140071 0.000014087 0.000089630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385734 RMS 0.000392276 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 = 0.012316544 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17704 NET REACTION COORDINATE UP TO THIS POINT = 6.55334 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014878 0.980662 0.763867 2 1 0 1.188291 1.374298 1.785840 3 6 0 1.625830 1.803821 -0.368780 4 1 0 2.655524 1.978614 -0.574562 5 6 0 0.443218 2.126152 -0.916325 6 1 0 0.098518 2.669411 -1.763947 7 6 0 -0.381373 1.409424 0.151226 8 1 0 -0.932989 2.101294 0.828598 9 6 0 1.281429 -0.502386 0.736732 10 8 0 1.010153 -1.311013 1.591307 11 8 0 1.892944 -0.838299 -0.443667 12 6 0 -1.310100 0.320951 -0.322660 13 8 0 -1.255069 -0.416193 -1.274913 14 8 0 -2.369513 0.297918 0.558772 15 6 0 -3.413881 -0.683459 0.321407 16 1 0 -3.682651 -0.707221 -0.739821 17 1 0 -3.053469 -1.661382 0.656155 18 1 0 -4.235407 -0.316379 0.945787 19 6 0 1.892069 -2.246673 -0.806838 20 1 0 2.047842 -2.880453 0.072428 21 1 0 0.926822 -2.453665 -1.285016 22 1 0 2.720509 -2.319226 -1.518338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108806 0.000000 3 C 1.527659 2.240160 0.000000 4 H 2.340731 2.844199 1.064504 0.000000 5 C 2.112342 2.902088 1.342489 2.243405 0.000000 6 H 3.175127 3.932672 2.242413 2.903466 1.064148 7 C 1.583883 2.266505 2.110645 3.173876 1.527519 8 H 2.248154 2.438168 2.840733 3.855040 2.222458 9 C 1.507056 2.152033 2.580573 3.124579 3.216273 10 O 2.436483 2.698235 3.731379 4.268475 4.292288 11 O 2.353243 3.219133 2.656643 2.921243 3.333629 12 C 2.649771 3.434716 3.289486 4.305517 2.585597 13 O 3.355665 4.306283 3.748215 4.638785 3.078357 14 O 3.458656 3.914366 4.369309 5.418503 3.664670 15 C 4.751734 5.249659 5.662297 6.687830 4.929818 16 H 5.213138 5.868370 5.884129 6.885744 5.008188 17 H 4.852159 5.337047 5.912188 6.881630 5.389335 18 H 5.411184 5.742873 6.370042 7.420471 5.596691 19 C 3.694897 4.508737 4.082802 4.299984 4.607902 20 H 4.056267 4.666638 4.723894 4.939474 5.349630 21 H 4.000035 4.914451 4.410702 4.810224 4.620015 22 H 4.359690 5.187234 4.418067 4.400723 5.030891 6 7 8 9 10 6 H 0.000000 7 C 2.342168 0.000000 8 H 2.847465 1.114360 0.000000 9 C 4.208678 2.600528 3.419246 0.000000 10 O 5.285128 3.378010 4.000171 1.207380 0.000000 11 O 4.155374 3.252487 4.271506 1.371178 2.268016 12 C 3.094637 1.507274 2.153423 2.918257 3.422010 13 O 3.404747 2.475902 3.296398 3.238514 3.761270 14 O 4.136445 2.313922 2.321330 3.741863 3.882902 15 C 5.284637 3.688526 3.763897 4.717120 4.645272 16 H 5.171819 4.021515 4.231824 5.183074 5.274574 17 H 5.877728 4.101816 4.322489 4.487884 4.184530 18 H 5.919503 4.296894 4.094490 5.523929 5.377908 19 C 5.319846 4.410609 5.436950 2.407909 2.721091 20 H 6.162233 4.930551 5.854481 2.585322 2.418043 21 H 5.211657 4.324075 5.354804 2.832085 3.096100 22 H 5.641069 5.129517 6.196544 3.233759 3.689404 11 12 13 14 15 11 O 0.000000 12 C 3.408518 0.000000 13 O 3.283158 1.205486 0.000000 14 O 4.523760 1.378335 2.261491 0.000000 15 C 5.363926 2.418586 2.698174 1.452635 0.000000 16 H 5.584993 2.619190 2.502834 2.102613 1.094992 17 H 5.133622 2.815504 2.917836 2.077532 1.094663 18 H 6.305527 3.251549 3.718049 2.002175 1.095218 19 C 1.454445 4.132918 3.670726 5.147904 5.645324 20 H 2.112046 4.656271 4.335565 5.463661 5.892299 21 H 2.061715 3.691673 2.985305 4.672964 4.955394 22 H 2.008215 4.964473 4.414296 6.088690 6.609927 16 17 18 19 20 16 H 0.000000 17 H 1.804174 0.000000 18 H 1.816472 1.813808 0.000000 19 C 5.783762 5.190497 6.659106 0.000000 20 H 6.182332 5.277332 6.842254 1.095012 0.000000 21 H 4.959289 4.498731 6.016069 1.096906 1.811488 22 H 6.648692 6.204837 7.646442 1.094444 1.816038 21 22 21 H 0.000000 22 H 1.813787 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2581531 0.7789328 0.6250903 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5473766188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204868087041 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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 -0.000033515 -0.000234467 -0.000410138 2 1 0.000058632 -0.000023803 -0.000053325 3 6 -0.000365790 -0.000370046 -0.000707805 4 1 -0.000054262 -0.000098341 -0.000118702 5 6 -0.000419058 0.000733571 0.000419773 6 1 -0.000051891 0.000116205 0.000101558 7 6 -0.000148135 0.000489626 0.000466460 8 1 0.000011494 0.000004933 0.000077302 9 6 -0.000382594 -0.000326431 -0.000289592 10 8 -0.000249553 -0.000260994 -0.000133515 11 8 -0.000718960 -0.000604586 -0.000426117 12 6 -0.000042708 0.000513885 0.000169517 13 8 0.000618651 0.000548830 0.000405541 14 8 -0.000374511 0.000546026 -0.000183527 15 6 0.000306937 -0.000219929 -0.000047019 16 1 0.000029429 -0.000038575 -0.000002662 17 1 0.000072040 0.000008421 0.000001017 18 1 0.000011418 -0.000056436 -0.000009391 19 6 0.001283685 -0.000594399 0.000537923 20 1 0.000135795 0.000023119 0.000071349 21 1 0.000185849 -0.000161235 0.000044020 22 1 0.000127046 0.000004625 0.000087332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283685 RMS 0.000351453 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 = 0.013301598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17707 NET REACTION COORDINATE UP TO THIS POINT = 6.73041 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014863 0.978525 0.760265 2 1 0 1.194809 1.372103 1.781314 3 6 0 1.623143 1.800710 -0.374613 4 1 0 2.652513 1.969401 -0.587032 5 6 0 0.438924 2.132572 -0.912832 6 1 0 0.091848 2.682375 -1.755228 7 6 0 -0.382683 1.413457 0.155410 8 1 0 -0.932050 2.102145 0.837380 9 6 0 1.278298 -0.505164 0.733984 10 8 0 1.008358 -1.312667 1.590146 11 8 0 1.888597 -0.842035 -0.446443 12 6 0 -1.310583 0.325485 -0.321016 13 8 0 -1.251369 -0.412456 -1.272374 14 8 0 -2.372137 0.301608 0.557635 15 6 0 -3.411348 -0.685397 0.320905 16 1 0 -3.679774 -0.711314 -0.740356 17 1 0 -3.045868 -1.661204 0.656397 18 1 0 -4.234867 -0.322182 0.944887 19 6 0 1.903655 -2.252254 -0.801758 20 1 0 2.062846 -2.879614 0.081519 21 1 0 0.942402 -2.472098 -1.282025 22 1 0 2.735363 -2.320007 -1.509950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108975 0.000000 3 C 1.527724 2.239463 0.000000 4 H 2.340715 2.844421 1.064510 0.000000 5 C 2.112530 2.899673 1.342456 2.243378 0.000000 6 H 3.175337 3.929436 2.242387 2.903449 1.064132 7 C 1.583714 2.265780 2.110505 3.173754 1.527516 8 H 2.249208 2.438750 2.844082 3.859490 2.223452 9 C 1.507124 2.151279 2.581659 3.123624 3.220901 10 O 2.436864 2.698018 3.732473 4.267941 4.296373 11 O 2.352445 3.216621 2.657015 2.916764 3.341760 12 C 2.646380 3.433976 3.284192 4.298762 2.583909 13 O 3.346977 4.300401 3.737232 4.624201 3.076284 14 O 3.459920 3.920008 4.367913 5.416541 3.662891 15 C 4.749001 5.251931 5.657789 6.681520 4.928249 16 H 5.210282 5.870350 5.879198 6.878052 5.008104 17 H 4.844429 5.333829 5.903176 6.870149 5.385070 18 H 5.411616 5.749052 6.368990 7.418500 5.596540 19 C 3.696999 4.506738 4.085053 4.292932 4.624334 20 H 4.055145 4.660460 4.723010 4.930275 5.361703 21 H 4.010362 4.921955 4.420826 4.809825 4.646803 22 H 4.358246 5.180482 4.416597 4.388355 5.045358 6 7 8 9 10 6 H 0.000000 7 C 2.342194 0.000000 8 H 2.847218 1.114082 0.000000 9 C 4.214765 2.602828 3.419706 0.000000 10 O 5.290735 3.380121 3.999098 1.207452 0.000000 11 O 4.166857 3.257021 4.274629 1.370896 2.268040 12 C 3.094949 1.507204 2.154459 2.916386 3.422509 13 O 3.408131 2.475306 3.297916 3.230060 3.756430 14 O 4.133837 2.314286 2.322508 3.742681 3.885835 15 C 5.284372 3.688548 3.766173 4.711252 4.640931 16 H 5.174188 4.023414 4.237310 5.176742 5.269862 17 H 5.876042 4.098424 4.320159 4.476702 4.174938 18 H 5.919328 4.298260 4.098478 5.520231 5.374833 19 C 5.342501 4.425037 5.448742 2.408713 2.721320 20 H 6.180145 4.941309 5.861625 2.584422 2.417275 21 H 5.245566 4.349668 5.378583 2.836539 3.098063 22 H 5.663228 5.141439 6.206070 3.232945 3.688885 11 12 13 14 15 11 O 0.000000 12 C 3.407872 0.000000 13 O 3.275071 1.205465 0.000000 14 O 4.524373 1.378222 2.261623 0.000000 15 C 5.357497 2.418089 2.697877 1.452645 0.000000 16 H 5.577655 2.619898 2.503899 2.102548 1.094988 17 H 5.122132 2.813091 2.915434 2.077570 1.094683 18 H 6.301021 3.251679 3.718286 2.002209 1.095200 19 C 1.454370 4.148153 3.682461 5.162612 5.653730 20 H 2.112068 4.670622 4.347863 5.478680 5.902431 21 H 2.061696 3.718326 3.009128 4.697229 4.971601 22 H 2.008098 4.978139 4.425972 6.101994 6.618613 16 17 18 19 20 16 H 0.000000 17 H 1.804175 0.000000 18 H 1.816479 1.813816 0.000000 19 C 5.792491 5.193585 6.667638 0.000000 20 H 6.193116 5.283366 6.851792 1.095034 0.000000 21 H 4.975769 4.507918 6.032030 1.096812 1.811275 22 H 6.658390 6.208841 7.655171 1.094470 1.816098 21 22 21 H 0.000000 22 H 1.813779 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2575868 0.7792055 0.6243393 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.5151421688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205017864339 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=6.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-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 0.000012121 -0.000204548 -0.000374897 2 1 0.000055716 -0.000023556 -0.000048771 3 6 -0.000332817 -0.000270264 -0.000618723 4 1 -0.000049652 -0.000075491 -0.000104186 5 6 -0.000385047 0.000632448 0.000387779 6 1 -0.000048929 0.000098272 0.000091371 7 6 -0.000112420 0.000397876 0.000440967 8 1 0.000014377 -0.000000045 0.000071520 9 6 -0.000296844 -0.000281687 -0.000303028 10 8 -0.000265185 -0.000216501 -0.000200923 11 8 -0.000537995 -0.000592382 -0.000402968 12 6 -0.000065015 0.000459476 0.000175757 13 8 0.000453849 0.000540022 0.000347234 14 8 -0.000388801 0.000499635 -0.000153429 15 6 0.000249280 -0.000195570 -0.000053413 16 1 0.000026172 -0.000034418 -0.000003515 17 1 0.000062421 0.000009359 0.000000072 18 1 0.000007875 -0.000051659 -0.000010971 19 6 0.001188223 -0.000567112 0.000555123 20 1 0.000123458 0.000025271 0.000069873 21 1 0.000173989 -0.000146475 0.000051859 22 1 0.000115225 -0.000002653 0.000083268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188223 RMS 0.000316738 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 = 0.014234779 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17709 NET REACTION COORDINATE UP TO THIS POINT = 6.90749 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015209 0.976431 0.756605 2 1 0 1.201601 1.369701 1.776807 3 6 0 1.620433 1.798168 -0.380272 4 1 0 2.649307 1.961569 -0.599158 5 6 0 0.434564 2.138739 -0.909274 6 1 0 0.084943 2.694688 -1.746554 7 6 0 -0.383825 1.417079 0.159735 8 1 0 -0.930782 2.102591 0.846408 9 6 0 1.275618 -0.507834 0.730875 10 8 0 1.006290 -1.314204 1.588420 11 8 0 1.885129 -0.846037 -0.449276 12 6 0 -1.311319 0.329949 -0.319200 13 8 0 -1.248432 -0.408414 -1.269980 14 8 0 -2.375059 0.305307 0.556633 15 6 0 -3.409123 -0.687242 0.320304 16 1 0 -3.676999 -0.715267 -0.741042 17 1 0 -3.038672 -1.660927 0.656570 18 1 0 -4.234708 -0.327892 0.943754 19 6 0 1.915534 -2.258102 -0.796070 20 1 0 2.078085 -2.878616 0.091456 21 1 0 0.958223 -2.490718 -1.277969 22 1 0 2.750252 -2.321595 -1.501137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109151 0.000000 3 C 1.527755 2.238748 0.000000 4 H 2.340698 2.844534 1.064516 0.000000 5 C 2.112643 2.897378 1.342429 2.243357 0.000000 6 H 3.175469 3.926396 2.242365 2.903437 1.064120 7 C 1.583579 2.265115 2.110423 3.173686 1.527525 8 H 2.250152 2.439227 2.847124 3.863495 2.224387 9 C 1.507156 2.150487 2.582865 3.123133 3.225183 10 O 2.437007 2.697588 3.733601 4.267984 4.299786 11 O 2.352084 3.214367 2.658316 2.913603 3.350317 12 C 2.643488 3.433526 3.279416 4.292683 2.582251 13 O 3.338999 4.295028 3.727059 4.610769 3.074178 14 O 3.461837 3.926100 4.366965 5.415101 3.661194 15 C 4.746882 5.254636 5.653716 6.675791 4.926658 16 H 5.207841 5.872597 5.874546 6.870789 5.007854 17 H 4.837315 5.331000 5.894713 6.859478 5.380771 18 H 5.412754 5.755802 6.368347 7.416999 5.596434 19 C 3.699134 4.504482 4.088191 4.287519 4.640937 20 H 4.053828 4.653691 4.722742 4.922462 5.373684 21 H 4.020431 4.928867 4.431583 4.810760 4.673546 22 H 4.357149 5.173868 4.416478 4.378270 5.060364 6 7 8 9 10 6 H 0.000000 7 C 2.342214 0.000000 8 H 2.847056 1.113826 0.000000 9 C 4.220368 2.604850 3.419922 0.000000 10 O 5.295483 3.381341 3.997163 1.207540 0.000000 11 O 4.178556 3.262015 4.278149 1.370635 2.267982 12 C 3.094976 1.507142 2.155391 2.914924 3.422508 13 O 3.410902 2.474683 3.299264 3.222442 3.751623 14 O 4.131032 2.314861 2.323819 3.744196 3.888563 15 C 5.283734 3.688682 3.768571 4.706119 4.636493 16 H 5.176008 4.025332 4.242880 5.170879 5.264818 17 H 5.873956 4.095019 4.317789 4.466346 4.165366 18 H 5.918879 4.299873 4.102760 5.517372 5.371821 19 C 5.365129 4.439321 5.460302 2.409251 2.720930 20 H 6.197791 4.951632 5.868190 2.583296 2.415995 21 H 5.279264 4.374811 5.401834 2.840427 3.098820 22 H 5.685701 5.153505 6.215658 3.232050 3.688035 11 12 13 14 15 11 O 0.000000 12 C 3.408393 0.000000 13 O 3.268680 1.205453 0.000000 14 O 4.526218 1.378127 2.261682 0.000000 15 C 5.352249 2.417524 2.697283 1.452685 0.000000 16 H 5.571310 2.620471 2.504371 2.102518 1.094988 17 H 5.111825 2.810598 2.912961 2.077605 1.094701 18 H 6.297730 3.251770 3.718192 2.002272 1.095177 19 C 1.454345 4.163892 3.695486 5.177844 5.662673 20 H 2.112109 4.685252 4.361321 5.494020 5.913032 21 H 2.061762 3.745160 3.034037 4.721684 4.988058 22 H 2.008014 4.992396 4.438825 6.115869 6.627719 16 17 18 19 20 16 H 0.000000 17 H 1.804176 0.000000 18 H 1.816491 1.813824 0.000000 19 C 5.801706 5.197205 6.676689 0.000000 20 H 6.204363 5.289927 6.861775 1.095063 0.000000 21 H 4.992575 4.517319 6.048174 1.096714 1.811044 22 H 6.668402 6.213198 7.664334 1.094489 1.816159 21 22 21 H 0.000000 22 H 1.813774 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571463 0.7792956 0.6234427 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4706377858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205153375940 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=2.24D-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 0.000038475 -0.000182050 -0.000346757 2 1 0.000051816 -0.000022999 -0.000045016 3 6 -0.000306774 -0.000196337 -0.000545731 4 1 -0.000045719 -0.000058288 -0.000091949 5 6 -0.000355014 0.000551110 0.000356600 6 1 -0.000045745 0.000084140 0.000082849 7 6 -0.000088151 0.000324583 0.000409224 8 1 0.000015976 -0.000003873 0.000065444 9 6 -0.000228917 -0.000246810 -0.000306281 10 8 -0.000272928 -0.000185281 -0.000247861 11 8 -0.000369407 -0.000572202 -0.000365668 12 6 -0.000082106 0.000410193 0.000174159 13 8 0.000317526 0.000522748 0.000292759 14 8 -0.000382048 0.000447617 -0.000117891 15 6 0.000194270 -0.000162339 -0.000055744 16 1 0.000022824 -0.000029134 -0.000004083 17 1 0.000052148 0.000009924 -0.000000484 18 1 0.000004641 -0.000045171 -0.000011919 19 6 0.001100434 -0.000532794 0.000556909 20 1 0.000112491 0.000026337 0.000066491 21 1 0.000161610 -0.000131579 0.000057082 22 1 0.000104597 -0.000007795 0.000077866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100434 RMS 0.000286649 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 = 0.015095701 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17710 NET REACTION COORDINATE UP TO THIS POINT = 7.08460 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015814 0.974348 0.752862 2 1 0 1.208541 1.367122 1.772277 3 6 0 1.617672 1.796089 -0.385802 4 1 0 2.645915 1.954874 -0.610997 5 6 0 0.430130 2.144698 -0.905680 6 1 0 0.077837 2.706491 -1.737913 7 6 0 -0.384852 1.420327 0.164124 8 1 0 -0.929269 2.102660 0.855585 9 6 0 1.273345 -0.510427 0.727467 10 8 0 1.003961 -1.315673 1.586190 11 8 0 1.882655 -0.850254 -0.452049 12 6 0 -1.312297 0.334320 -0.317268 13 8 0 -1.246237 -0.404119 -1.267770 14 8 0 -2.378159 0.308932 0.555835 15 6 0 -3.407271 -0.688870 0.319638 16 1 0 -3.674388 -0.718880 -0.741848 17 1 0 -3.032140 -1.660508 0.656690 18 1 0 -4.234933 -0.333242 0.942421 19 6 0 1.927688 -2.264120 -0.789879 20 1 0 2.093556 -2.877505 0.102019 21 1 0 0.974209 -2.509280 -1.272926 22 1 0 2.765118 -2.323848 -1.492073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109334 0.000000 3 C 1.527759 2.238014 0.000000 4 H 2.340678 2.844555 1.064523 0.000000 5 C 2.112701 2.895169 1.342407 2.243340 0.000000 6 H 3.175545 3.923498 2.242349 2.903428 1.064112 7 C 1.583469 2.264484 2.110383 3.173657 1.527544 8 H 2.250998 2.439585 2.849901 3.867124 2.225262 9 C 1.507158 2.149656 2.584173 3.123003 3.229221 10 O 2.436960 2.697012 3.734764 4.268504 4.302658 11 O 2.352104 3.212291 2.660402 2.911455 3.359367 12 C 2.641007 3.433294 3.275085 4.287180 2.580649 13 O 3.331667 4.290119 3.717628 4.598374 3.072097 14 O 3.464196 3.932419 4.366347 5.414051 3.659584 15 C 4.745278 5.257660 5.650020 6.670572 4.925055 16 H 5.205686 5.874966 5.870071 6.863841 5.007393 17 H 4.830906 5.328645 5.886902 6.849696 5.376608 18 H 5.414431 5.762925 6.367983 7.415838 5.596291 19 C 3.701248 4.501970 4.092027 4.283428 4.657656 20 H 4.052393 4.646490 4.723020 4.915829 5.385625 21 H 4.030039 4.935045 4.442661 4.812631 4.700042 22 H 4.356363 5.167415 4.417505 4.370122 5.075818 6 7 8 9 10 6 H 0.000000 7 C 2.342231 0.000000 8 H 2.846948 1.113592 0.000000 9 C 4.225625 2.606681 3.419963 0.000000 10 O 5.299545 3.381830 3.994517 1.207640 0.000000 11 O 4.190614 3.267537 4.282117 1.370401 2.267848 12 C 3.094818 1.507085 2.156228 2.913866 3.422088 13 O 3.413224 2.474047 3.300461 3.215676 3.746921 14 O 4.128134 2.315580 2.325208 3.746237 3.890978 15 C 5.282800 3.688891 3.770991 4.701738 4.632063 16 H 5.177307 4.027163 4.248359 5.165501 5.259551 17 H 5.871692 4.091736 4.315444 4.457006 4.156079 18 H 5.918121 4.301613 4.107136 5.515318 5.368950 19 C 5.387735 4.453438 5.471610 2.409552 2.720024 20 H 6.215262 4.961625 5.874298 2.582051 2.414394 21 H 5.312623 4.399315 5.424369 2.843672 3.098408 22 H 5.708435 5.165670 6.225269 3.231136 3.686977 11 12 13 14 15 11 O 0.000000 12 C 3.410147 0.000000 13 O 3.264109 1.205450 0.000000 14 O 4.529248 1.378048 2.261686 0.000000 15 C 5.348352 2.416917 2.696483 1.452746 0.000000 16 H 5.566145 2.620872 2.504313 2.102519 1.094991 17 H 5.103041 2.808166 2.910586 2.077633 1.094718 18 H 6.295771 3.251808 3.717831 2.002360 1.095150 19 C 1.454364 4.180042 3.709688 5.193444 5.672233 20 H 2.112159 4.700155 4.375863 5.509588 5.924236 21 H 2.061912 3.771930 3.059757 4.746057 5.004750 22 H 2.007952 5.007129 4.452712 6.130152 6.637307 16 17 18 19 20 16 H 0.000000 17 H 1.804177 0.000000 18 H 1.816504 1.813833 0.000000 19 C 5.811482 5.201616 6.686333 0.000000 20 H 6.216184 5.297311 6.872359 1.095096 0.000000 21 H 5.009693 4.527104 6.064492 1.096613 1.810801 22 H 6.678772 6.218152 7.673981 1.094502 1.816222 21 22 21 H 0.000000 22 H 1.813771 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568404 0.7791945 0.6224098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.4139786058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000550 -0.000262 0.000249 Rot= 1.000000 0.000060 0.000017 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205276300623 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=6.99D-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=2.19D-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 0.000052366 -0.000164579 -0.000323067 2 1 0.000047544 -0.000022125 -0.000041880 3 6 -0.000285824 -0.000143051 -0.000486354 4 1 -0.000042455 -0.000045495 -0.000081717 5 6 -0.000328035 0.000482789 0.000326357 6 1 -0.000042495 0.000072571 0.000075576 7 6 -0.000071411 0.000264705 0.000374951 8 1 0.000016695 -0.000006884 0.000059352 9 6 -0.000175320 -0.000219366 -0.000301073 10 8 -0.000277283 -0.000163359 -0.000278287 11 8 -0.000217384 -0.000544382 -0.000319262 12 6 -0.000094107 0.000364606 0.000167208 13 8 0.000205972 0.000499857 0.000241858 14 8 -0.000360895 0.000393956 -0.000080789 15 6 0.000142174 -0.000124093 -0.000054471 16 1 0.000019327 -0.000023299 -0.000004357 17 1 0.000041770 0.000010087 -0.000000659 18 1 0.000001629 -0.000037635 -0.000012223 19 6 0.001020533 -0.000492843 0.000545558 20 1 0.000102919 0.000026528 0.000061778 21 1 0.000149194 -0.000116966 0.000059945 22 1 0.000095088 -0.000011019 0.000071557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020533 RMS 0.000260244 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 = 0.015868283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.26171 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016602 0.972251 0.749024 2 1 0 1.215548 1.364404 1.767692 3 6 0 1.614842 1.794368 -0.391250 4 1 0 2.642342 1.949089 -0.622622 5 6 0 0.425616 2.150461 -0.902079 6 1 0 0.070554 2.717864 -1.729308 7 6 0 -0.385801 1.423224 0.168525 8 1 0 -0.927576 2.102371 0.864836 9 6 0 1.271435 -0.512970 0.723831 10 8 0 1.001363 -1.317120 1.583514 11 8 0 1.881257 -0.854626 -0.454654 12 6 0 -1.313498 0.338571 -0.315265 13 8 0 -1.244760 -0.399613 -1.265779 14 8 0 -2.381334 0.312418 0.555293 15 6 0 -3.405852 -0.690174 0.318946 16 1 0 -3.672012 -0.721981 -0.742734 17 1 0 -3.026493 -1.659913 0.656783 18 1 0 -4.235547 -0.337995 0.940930 19 6 0 1.940116 -2.270203 -0.783296 20 1 0 2.109283 -2.876312 0.112989 21 1 0 0.990309 -2.527568 -1.266999 22 1 0 2.779933 -2.326600 -1.482924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109526 0.000000 3 C 1.527741 2.237260 0.000000 4 H 2.340653 2.844503 1.064531 0.000000 5 C 2.112720 2.893018 1.342389 2.243328 0.000000 6 H 3.175579 3.920698 2.242336 2.903423 1.064106 7 C 1.583379 2.263871 2.110371 3.173656 1.527568 8 H 2.251758 2.439821 2.852457 3.870445 2.226081 9 C 1.507134 2.148791 2.585564 3.123149 3.233088 10 O 2.436765 2.696362 3.735961 4.269423 4.305087 11 O 2.352435 3.210309 2.663112 2.910031 3.368921 12 C 2.638869 3.433237 3.271130 4.282161 2.579112 13 O 3.324935 4.285652 3.708864 4.586895 3.070067 14 O 3.466825 3.938800 4.365953 5.413270 3.658047 15 C 4.744125 5.260940 5.646653 6.665801 4.923440 16 H 5.203735 5.877370 5.865695 6.857121 5.006683 17 H 4.825289 5.326868 5.879832 6.840867 5.372715 18 H 5.416516 5.770281 6.367789 7.414904 5.596029 19 C 3.703295 4.499212 4.096369 4.280346 4.674408 20 H 4.050917 4.639017 4.723767 4.910170 5.397550 21 H 4.039031 4.940398 4.453775 4.815070 4.726098 22 H 4.355840 5.161135 4.419453 4.363550 5.091587 6 7 8 9 10 6 H 0.000000 7 C 2.342247 0.000000 8 H 2.846872 1.113378 0.000000 9 C 4.230637 2.608379 3.419874 0.000000 10 O 5.303045 3.381701 3.991268 1.207746 0.000000 11 O 4.203103 3.273608 4.286541 1.370197 2.267652 12 C 3.094535 1.507033 2.156981 2.913198 3.421294 13 O 3.415196 2.473413 3.301522 3.209772 3.742373 14 O 4.125206 2.316384 2.326620 3.748652 3.892977 15 C 5.281615 3.689145 3.773348 4.698121 4.627714 16 H 5.178094 4.028831 4.253607 5.160636 5.254146 17 H 5.869417 4.088690 4.313180 4.448838 4.147283 18 H 5.917005 4.303377 4.111429 5.514037 5.366267 19 C 5.410269 4.467355 5.482646 2.409655 2.718716 20 H 6.232598 4.971372 5.880057 2.580795 2.412677 21 H 5.345487 4.423027 5.446039 2.846233 3.096891 22 H 5.731322 5.177870 6.234853 3.230262 3.685839 11 12 13 14 15 11 O 0.000000 12 C 3.413152 0.000000 13 O 3.261432 1.205452 0.000000 14 O 4.533395 1.377980 2.261657 0.000000 15 C 5.345935 2.416295 2.695570 1.452821 0.000000 16 H 5.562318 2.621085 2.503807 2.102548 1.094996 17 H 5.096056 2.805917 2.908466 2.077648 1.094734 18 H 6.295225 3.251790 3.717280 2.002464 1.095120 19 C 1.454417 4.196518 3.724961 5.209288 5.682500 20 H 2.112209 4.715326 4.391428 5.525330 5.936188 21 H 2.062142 3.798431 3.086054 4.770141 5.021700 22 H 2.007900 5.022225 4.467503 6.144707 6.647448 16 17 18 19 20 16 H 0.000000 17 H 1.804179 0.000000 18 H 1.816519 1.813842 0.000000 19 C 5.821909 5.207061 6.696656 0.000000 20 H 6.228705 5.305801 6.883706 1.095131 0.000000 21 H 5.027150 4.537450 6.081016 1.096512 1.810550 22 H 6.689565 6.223938 7.684178 1.094510 1.816286 21 22 21 H 0.000000 22 H 1.813772 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2566845 0.7788949 0.6212526 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.3456665696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205388011471 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=4.94D-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=2.14D-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 0.000058606 -0.000150381 -0.000301871 2 1 0.000043278 -0.000020975 -0.000039190 3 6 -0.000268180 -0.000105826 -0.000437859 4 1 -0.000039731 -0.000036059 -0.000073135 5 6 -0.000303263 0.000422726 0.000296870 6 1 -0.000039278 0.000062687 0.000069141 7 6 -0.000059358 0.000214787 0.000340509 8 1 0.000016837 -0.000009251 0.000053414 9 6 -0.000133173 -0.000197429 -0.000289311 10 8 -0.000280960 -0.000147915 -0.000296487 11 8 -0.000084102 -0.000509770 -0.000268109 12 6 -0.000101656 0.000322051 0.000157192 13 8 0.000115473 0.000473334 0.000195122 14 8 -0.000331006 0.000341696 -0.000044729 15 6 0.000093597 -0.000084120 -0.000050400 16 1 0.000015740 -0.000017367 -0.000004368 17 1 0.000031739 0.000009908 -0.000000534 18 1 -0.000001180 -0.000029668 -0.000011967 19 6 0.000948239 -0.000448890 0.000523888 20 1 0.000094655 0.000026065 0.000056278 21 1 0.000137109 -0.000102966 0.000060806 22 1 0.000086614 -0.000012637 0.000064738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948239 RMS 0.000236976 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 = 0.016536424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.43882 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017518 0.970127 0.745094 2 1 0 1.222567 1.361593 1.763030 3 6 0 1.611934 1.792905 -0.396659 4 1 0 2.638596 1.944016 -0.634098 5 6 0 0.421024 2.156011 -0.898509 6 1 0 0.063117 2.728819 -1.720765 7 6 0 -0.386696 1.425782 0.172897 8 1 0 -0.925751 2.101741 0.874091 9 6 0 1.269846 -0.515480 0.720034 10 8 0 0.998466 -1.318581 1.580439 11 8 0 1.880982 -0.859081 -0.457003 12 6 0 -1.314900 0.342669 -0.313222 13 8 0 -1.243968 -0.394939 -1.264030 14 8 0 -2.384499 0.315717 0.555047 15 6 0 -3.404917 -0.691064 0.318263 16 1 0 -3.669945 -0.724433 -0.743660 17 1 0 -3.021909 -1.659114 0.656872 18 1 0 -4.236555 -0.341955 0.939330 19 6 0 1.952823 -2.276247 -0.776433 20 1 0 2.125299 -2.875057 0.124160 21 1 0 1.006489 -2.545392 -1.260307 22 1 0 2.794685 -2.329672 -1.473842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109723 0.000000 3 C 1.527708 2.236492 0.000000 4 H 2.340624 2.844394 1.064541 0.000000 5 C 2.112713 2.890910 1.342373 2.243320 0.000000 6 H 3.175585 3.917967 2.242326 2.903422 1.064102 7 C 1.583303 2.263266 2.110378 3.173673 1.527598 8 H 2.252440 2.439939 2.854826 3.873510 2.226849 9 C 1.507091 2.147901 2.587019 3.123502 3.236826 10 O 2.436462 2.695717 3.737192 4.270683 4.307135 11 O 2.353000 3.208341 2.666282 2.909071 3.378933 12 C 2.637027 3.433332 3.267492 4.277547 2.577635 13 O 3.318781 4.281623 3.700699 4.576225 3.068086 14 O 3.469596 3.945125 4.365697 5.412662 3.656565 15 C 4.743382 5.264443 5.643581 6.661433 4.921807 16 H 5.201945 5.879768 5.861369 6.850570 5.005693 17 H 4.820546 5.325771 5.873573 6.833042 5.369187 18 H 5.418909 5.777766 6.367678 7.414111 5.595581 19 C 3.705237 4.496224 4.101029 4.277986 4.691079 20 H 4.049467 4.631417 4.724899 4.905292 5.409441 21 H 4.047299 4.944875 4.464670 4.817748 4.751511 22 H 4.355533 5.155030 4.422088 4.358204 5.107507 6 7 8 9 10 6 H 0.000000 7 C 2.342262 0.000000 8 H 2.846816 1.113182 0.000000 9 C 4.235465 2.609978 3.419682 0.000000 10 O 5.306060 3.381032 3.987498 1.207856 0.000000 11 O 4.216012 3.280204 4.291390 1.370024 2.267409 12 C 3.094159 1.506987 2.157657 2.912893 3.420141 13 O 3.416862 2.472792 3.302459 3.204731 3.737998 14 O 4.122282 2.317219 2.328008 3.751312 3.894459 15 C 5.280198 3.689421 3.775575 4.695280 4.623488 16 H 5.178362 4.030289 4.258519 5.156316 5.248667 17 H 5.867239 4.085972 4.311043 4.441964 4.139124 18 H 5.915483 4.305082 4.115499 5.513497 5.363792 19 C 5.432628 4.481027 5.493378 2.409601 2.717125 20 H 6.249782 4.980935 5.885561 2.579627 2.411042 21 H 5.377665 4.445814 5.466723 2.848096 3.094345 22 H 5.754196 5.190026 6.244346 3.229477 3.684745 11 12 13 14 15 11 O 0.000000 12 C 3.417388 0.000000 13 O 3.260680 1.205459 0.000000 14 O 4.538582 1.377919 2.261611 0.000000 15 C 5.345090 2.415687 2.694631 1.452902 0.000000 16 H 5.559954 2.621110 2.502941 2.102599 1.095004 17 H 5.091081 2.803943 2.906729 2.077647 1.094748 18 H 6.296143 3.251717 3.716608 2.002577 1.095090 19 C 1.454495 4.213230 3.741196 5.225274 5.693553 20 H 2.112250 4.730754 4.407950 5.541208 5.949016 21 H 2.062445 3.824489 3.112719 4.793773 5.038940 22 H 2.007848 5.037572 4.483072 6.159417 6.658208 16 17 18 19 20 16 H 0.000000 17 H 1.804181 0.000000 18 H 1.816533 1.813851 0.000000 19 C 5.833071 5.213749 6.707737 0.000000 20 H 6.242047 5.315642 6.895963 1.095166 0.000000 21 H 5.044983 4.548522 6.097791 1.096413 1.810294 22 H 6.700850 6.230758 7.694982 1.094516 1.816351 21 22 21 H 0.000000 22 H 1.813774 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2566999 0.7783920 0.6199854 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2665741861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205489715232 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=4.40D-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=2.09D-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 0.000060318 -0.000138279 -0.000281903 2 1 0.000039211 -0.000019623 -0.000036791 3 6 -0.000252342 -0.000080830 -0.000397605 4 1 -0.000037376 -0.000029134 -0.000065846 5 6 -0.000279982 0.000368028 0.000267949 6 1 -0.000036143 0.000053945 0.000063199 7 6 -0.000050137 0.000172614 0.000307212 8 1 0.000016612 -0.000011040 0.000047728 9 6 -0.000100205 -0.000179501 -0.000273065 10 8 -0.000285277 -0.000137109 -0.000306360 11 8 0.000029731 -0.000469646 -0.000215718 12 6 -0.000105525 0.000282360 0.000145791 13 8 0.000042667 0.000444523 0.000153677 14 8 -0.000296990 0.000293040 -0.000011303 15 6 0.000049286 -0.000045040 -0.000044390 16 1 0.000012184 -0.000011676 -0.000004166 17 1 0.000022410 0.000009501 -0.000000223 18 1 -0.000003751 -0.000021793 -0.000011285 19 6 0.000883057 -0.000402640 0.000494821 20 1 0.000087555 0.000025143 0.000050460 21 1 0.000125605 -0.000089841 0.000060053 22 1 0.000079091 -0.000013001 0.000057762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883057 RMS 0.000216535 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 = 0.017075443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.61593 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018525 0.967973 0.741086 2 1 0 1.229558 1.358734 1.758289 3 6 0 1.608951 1.791613 -0.402057 4 1 0 2.634698 1.939485 -0.645464 5 6 0 0.416368 2.161305 -0.895011 6 1 0 0.055565 2.739314 -1.712343 7 6 0 -0.387548 1.428006 0.177204 8 1 0 -0.923827 2.100796 0.883273 9 6 0 1.268537 -0.517967 0.716138 10 8 0 0.995234 -1.320089 1.577001 11 8 0 1.881849 -0.863540 -0.459022 12 6 0 -1.316480 0.346582 -0.311160 13 8 0 -1.243830 -0.390145 -1.262534 14 8 0 -2.387591 0.318798 0.555124 15 6 0 -3.404506 -0.691472 0.317625 16 1 0 -3.668252 -0.726135 -0.744587 17 1 0 -3.018517 -1.658091 0.656979 18 1 0 -4.237956 -0.344976 0.937673 19 6 0 1.965811 -2.282148 -0.769398 20 1 0 2.141633 -2.873748 0.135342 21 1 0 1.022723 -2.562582 -1.252981 22 1 0 2.809366 -2.332890 -1.464965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109924 0.000000 3 C 1.527666 2.235715 0.000000 4 H 2.340592 2.844244 1.064551 0.000000 5 C 2.112687 2.888840 1.342360 2.243316 0.000000 6 H 3.175571 3.915296 2.242319 2.903426 1.064098 7 C 1.583235 2.262667 2.110394 3.173698 1.527629 8 H 2.253051 2.439954 2.857033 3.876359 2.227572 9 C 1.507032 2.146999 2.588513 3.124007 3.240446 10 O 2.436087 2.695156 3.738450 4.272237 4.308831 11 O 2.353725 3.206315 2.669747 2.908348 3.389307 12 C 2.635450 3.433567 3.264127 4.273278 2.576210 13 O 3.313190 4.278037 3.693081 4.566282 3.066142 14 O 3.472411 3.951309 4.365516 5.412155 3.655121 15 C 4.743024 5.268150 5.640781 6.657436 4.920152 16 H 5.200298 5.882143 5.857068 6.844160 5.004403 17 H 4.816741 5.325435 5.868175 6.826254 5.366087 18 H 5.421538 5.785304 6.367591 7.413397 5.594900 19 C 3.707047 4.493028 4.105827 4.276091 4.707528 20 H 4.048100 4.623824 4.726324 4.901018 5.421247 21 H 4.054767 4.948460 4.475125 4.820388 4.776077 22 H 4.355395 5.149102 4.425188 4.353765 5.123385 6 7 8 9 10 6 H 0.000000 7 C 2.342277 0.000000 8 H 2.846776 1.113003 0.000000 9 C 4.240129 2.611490 3.419402 0.000000 10 O 5.308626 3.379873 3.983278 1.207965 0.000000 11 O 4.229264 3.287267 4.296610 1.369880 2.267137 12 C 3.093700 1.506948 2.158266 2.912920 3.418620 13 O 3.418226 2.472193 3.303283 3.200543 3.733787 14 O 4.119383 2.318047 2.329335 3.754115 3.895342 15 C 5.278556 3.689708 3.777629 4.693213 4.619404 16 H 5.178098 4.031506 4.263019 5.152566 5.243152 17 H 5.865222 4.083648 4.309079 4.436465 4.131692 18 H 5.913523 4.306672 4.119249 5.513663 5.361517 19 C 5.454655 4.494396 5.503774 2.409428 2.715357 20 H 6.266744 4.990350 5.890885 2.578629 2.409662 21 H 5.408928 4.467559 5.486322 2.849264 3.090848 22 H 5.776839 5.202049 6.253680 3.228825 3.683802 11 12 13 14 15 11 O 0.000000 12 C 3.422801 0.000000 13 O 3.261840 1.205470 0.000000 14 O 4.544726 1.377861 2.261564 0.000000 15 C 5.345870 2.415115 2.693737 1.452985 0.000000 16 H 5.559140 2.620956 2.501795 2.102670 1.095014 17 H 5.088256 2.802310 2.905466 2.077626 1.094761 18 H 6.298545 3.251594 3.715877 2.002696 1.095061 19 C 1.454590 4.230087 3.758278 5.241316 5.705451 20 H 2.112272 4.746413 4.425348 5.557197 5.962820 21 H 2.062817 3.849952 3.139560 4.816828 5.056502 22 H 2.007785 5.053063 4.499293 6.174186 6.669639 16 17 18 19 20 16 H 0.000000 17 H 1.804185 0.000000 18 H 1.816547 1.813861 0.000000 19 C 5.845037 5.221831 6.719632 0.000000 20 H 6.256299 5.327014 6.909239 1.095198 0.000000 21 H 5.063225 4.560447 6.114858 1.096317 1.810035 22 H 6.712685 6.238768 7.706440 1.094520 1.816418 21 22 21 H 0.000000 22 H 1.813778 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569109 0.7776850 0.6186240 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1779282525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205582529596 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=1.12D-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 0.000059381 -0.000127592 -0.000262457 2 1 0.000035420 -0.000018157 -0.000034553 3 6 -0.000237169 -0.000064916 -0.000363289 4 1 -0.000035223 -0.000024072 -0.000059534 5 6 -0.000257704 0.000317295 0.000239521 6 1 -0.000033118 0.000046068 0.000057503 7 6 -0.000042656 0.000136867 0.000275678 8 1 0.000016146 -0.000012267 0.000042364 9 6 -0.000074683 -0.000164599 -0.000254218 10 8 -0.000290574 -0.000129652 -0.000311203 11 8 0.000124415 -0.000425618 -0.000164772 12 6 -0.000106608 0.000245696 0.000134263 13 8 -0.000015283 0.000414194 0.000118573 14 8 -0.000262326 0.000249464 0.000018464 15 6 0.000009975 -0.000008758 -0.000037157 16 1 0.000008796 -0.000006457 -0.000003797 17 1 0.000014040 0.000009007 0.000000169 18 1 -0.000006013 -0.000014422 -0.000010310 19 6 0.000824432 -0.000355772 0.000461069 20 1 0.000081457 0.000023920 0.000044696 21 1 0.000114854 -0.000077784 0.000058060 22 1 0.000072442 -0.000012448 0.000050929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824432 RMS 0.000198714 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 = 0.017451422 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.79304 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019592 0.965791 0.737030 2 1 0 1.236478 1.355870 1.753483 3 6 0 1.605910 1.790414 -0.407455 4 1 0 2.630677 1.935358 -0.656728 5 6 0 0.411678 2.166286 -0.891634 6 1 0 0.047954 2.749269 -1.704119 7 6 0 -0.388360 1.429902 0.181412 8 1 0 -0.921830 2.099571 0.892302 9 6 0 1.267471 -0.520434 0.712200 10 8 0 0.991627 -1.321674 1.573221 11 8 0 1.883847 -0.867917 -0.460658 12 6 0 -1.318214 0.350282 -0.309091 13 8 0 -1.244309 -0.385285 -1.261282 14 8 0 -2.390565 0.321650 0.555536 15 6 0 -3.404642 -0.691356 0.317062 16 1 0 -3.666987 -0.727019 -0.745474 17 1 0 -3.016390 -1.656833 0.657122 18 1 0 -4.239743 -0.346964 0.936012 19 6 0 1.979071 -2.287804 -0.762296 20 1 0 2.158295 -2.872380 0.146367 21 1 0 1.038984 -2.578986 -1.245162 22 1 0 2.823972 -2.336086 -1.456409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110126 0.000000 3 C 1.527618 2.234941 0.000000 4 H 2.340558 2.844066 1.064562 0.000000 5 C 2.112650 2.886817 1.342348 2.243315 0.000000 6 H 3.175544 3.912692 2.242313 2.903435 1.064095 7 C 1.583174 2.262076 2.110414 3.173728 1.527661 8 H 2.253593 2.439880 2.859093 3.879015 2.228255 9 C 1.506959 2.146101 2.590017 3.124613 3.243937 10 O 2.435672 2.694752 3.739721 4.274039 4.310188 11 O 2.354544 3.204175 2.673351 2.907671 3.399913 12 C 2.634114 3.433929 3.261006 4.269315 2.574830 13 O 3.308157 4.274895 3.685978 4.557014 3.064220 14 O 3.475202 3.957288 4.365368 5.411701 3.653704 15 C 4.743032 5.272043 5.638239 6.653793 4.918471 16 H 5.198792 5.884486 5.852791 6.837886 5.002807 17 H 4.813906 5.325906 5.863659 6.820513 5.363444 18 H 5.424346 5.792832 6.367492 7.412724 5.593964 19 C 3.708701 4.489650 4.110599 4.274440 4.723597 20 H 4.046861 4.616348 4.727949 4.897188 5.432888 21 H 4.061392 4.951159 4.484954 4.822763 4.799594 22 H 4.355382 5.143353 4.428542 4.349952 5.139016 6 7 8 9 10 6 H 0.000000 7 C 2.342291 0.000000 8 H 2.846751 1.112839 0.000000 9 C 4.244618 2.612915 3.419049 0.000000 10 O 5.310750 3.378264 3.978679 1.208070 0.000000 11 O 4.242727 3.294715 4.302128 1.369766 2.266851 12 C 3.093163 1.506917 2.158813 2.913237 3.416710 13 O 3.419280 2.471622 3.304001 3.197176 3.729698 14 O 4.116522 2.318840 2.330579 3.756977 3.895565 15 C 5.276693 3.689999 3.779488 4.691907 4.615455 16 H 5.177293 4.032470 4.267061 5.149404 5.237619 17 H 5.863395 4.081761 4.307326 4.432369 4.125018 18 H 5.911117 4.308111 4.122619 5.514489 5.359416 19 C 5.476162 4.507400 5.513799 2.409172 2.713502 20 H 6.283373 4.999631 5.896090 2.577864 2.408675 21 H 5.439034 4.488163 5.504765 2.849756 3.086481 22 H 5.799006 5.213847 6.262789 3.228335 3.683093 11 12 13 14 15 11 O 0.000000 12 C 3.429312 0.000000 13 O 3.264857 1.205483 0.000000 14 O 4.551738 1.377802 2.261524 0.000000 15 C 5.348284 2.414593 2.692933 1.453066 0.000000 16 H 5.559921 2.620637 2.500442 2.102757 1.095025 17 H 5.087646 2.801050 2.904717 2.077587 1.094772 18 H 6.302415 3.251426 3.715131 2.002814 1.095034 19 C 1.454694 4.246997 3.776076 5.257343 5.718219 20 H 2.112267 4.762259 4.443516 5.573273 5.977648 21 H 2.063249 3.874691 3.166388 4.839216 5.074398 22 H 2.007704 5.068591 4.516039 6.188932 6.681764 16 17 18 19 20 16 H 0.000000 17 H 1.804191 0.000000 18 H 1.816560 1.813872 0.000000 19 C 5.857841 5.231396 6.732367 0.000000 20 H 6.271512 5.340018 6.923594 1.095226 0.000000 21 H 5.081893 4.573304 6.132244 1.096225 1.809776 22 H 6.725107 6.248058 7.718572 1.094523 1.816488 21 22 21 H 0.000000 22 H 1.813783 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2573424 0.7767782 0.6171851 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0812719205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205667512817 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=2.83D-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=4.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.44D-07 Max=7.14D-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 0.000056861 -0.000117999 -0.000243265 2 1 0.000031918 -0.000016664 -0.000032381 3 6 -0.000221939 -0.000055551 -0.000333090 4 1 -0.000033130 -0.000020366 -0.000053943 5 6 -0.000236203 0.000270166 0.000211723 6 1 -0.000030224 0.000038959 0.000051912 7 6 -0.000036337 0.000106740 0.000246141 8 1 0.000015510 -0.000012935 0.000037373 9 6 -0.000055275 -0.000152087 -0.000234363 10 8 -0.000296617 -0.000124633 -0.000313530 11 8 0.000200951 -0.000379488 -0.000117191 12 6 -0.000105723 0.000212300 0.000123357 13 8 -0.000060677 0.000382812 0.000090512 14 8 -0.000229500 0.000211858 0.000043944 15 6 -0.000023772 0.000023490 -0.000029197 16 1 0.000005684 -0.000001862 -0.000003290 17 1 0.000006791 0.000008566 0.000000563 18 1 -0.000007886 -0.000007842 -0.000009151 19 6 0.000771819 -0.000309794 0.000424970 20 1 0.000076193 0.000022523 0.000039251 21 1 0.000104965 -0.000066921 0.000055173 22 1 0.000066592 -0.000011273 0.000044482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771819 RMS 0.000183328 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 = 0.017624333 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 7.97014 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020691 0.963591 0.732960 2 1 0 1.243282 1.353034 1.748640 3 6 0 1.602837 1.789247 -0.412843 4 1 0 2.626575 1.931526 -0.667859 5 6 0 0.406997 2.170894 -0.888428 6 1 0 0.040357 2.758591 -1.696189 7 6 0 -0.389133 1.431479 0.185486 8 1 0 -0.919778 2.098118 0.901088 9 6 0 1.266605 -0.522880 0.708264 10 8 0 0.987614 -1.323364 1.569114 11 8 0 1.886937 -0.872131 -0.461877 12 6 0 -1.320080 0.353746 -0.307020 13 8 0 -1.245358 -0.380423 -1.260245 14 8 0 -2.393395 0.324278 0.556285 15 6 0 -3.405327 -0.690695 0.316606 16 1 0 -3.666187 -0.727061 -0.746284 17 1 0 -3.015536 -1.655336 0.657315 18 1 0 -4.241896 -0.347882 0.934404 19 6 0 1.992586 -2.293126 -0.755224 20 1 0 2.175271 -2.870946 0.157091 21 1 0 1.055249 -2.594482 -1.236996 22 1 0 2.838499 -2.339111 -1.448264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110323 0.000000 3 C 1.527569 2.234183 0.000000 4 H 2.340524 2.843874 1.064573 0.000000 5 C 2.112606 2.884857 1.342337 2.243318 0.000000 6 H 3.175507 3.910175 2.242309 2.903451 1.064091 7 C 1.583115 2.261500 2.110436 3.173758 1.527694 8 H 2.254071 2.439738 2.861014 3.881490 2.228900 9 C 1.506878 2.145222 2.591499 3.125274 3.247272 10 O 2.435243 2.694569 3.740990 4.276043 4.311203 11 O 2.355397 3.201880 2.676948 2.906886 3.410597 12 C 2.632998 3.434405 3.258113 4.265639 2.573491 13 O 3.303667 4.272187 3.679371 4.548395 3.062310 14 O 3.477919 3.963012 4.365228 5.411273 3.652312 15 C 4.743380 5.276089 5.635948 6.650493 4.916769 16 H 5.197432 5.886792 5.848555 6.831770 5.000917 17 H 4.812029 5.327176 5.860013 6.815796 5.361258 18 H 5.427280 5.800282 6.367362 7.412074 5.592777 19 C 3.710186 4.486120 4.115204 4.272851 4.739126 20 H 4.045782 4.609081 4.729683 4.893664 5.444268 21 H 4.067162 4.953005 4.494014 4.824700 4.821881 22 H 4.355457 5.137786 4.431963 4.346525 5.154198 6 7 8 9 10 6 H 0.000000 7 C 2.342304 0.000000 8 H 2.846740 1.112689 0.000000 9 C 4.248898 2.614247 3.418638 0.000000 10 O 5.312425 3.376243 3.973782 1.208169 0.000000 11 O 4.256234 3.302452 4.307865 1.369678 2.266565 12 C 3.092548 1.506894 2.159305 2.913798 3.414386 13 O 3.420017 2.471082 3.304621 3.194571 3.725664 14 O 4.113717 2.319580 2.331726 3.759838 3.895096 15 C 5.274624 3.690290 3.781144 4.691323 4.611613 16 H 5.175959 4.033184 4.270624 5.146829 5.232066 17 H 5.861758 4.080323 4.305814 4.429648 4.119076 18 H 5.908289 4.309383 4.125590 5.515918 5.357443 19 C 5.496950 4.519978 5.523428 2.408862 2.711633 20 H 6.299539 5.008775 5.901224 2.577378 2.408183 21 H 5.467747 4.507555 5.522013 2.849604 3.081325 22 H 5.820449 5.225332 6.271610 3.228027 3.682674 11 12 13 14 15 11 O 0.000000 12 C 3.436817 0.000000 13 O 3.269624 1.205497 0.000000 14 O 4.559528 1.377741 2.261498 0.000000 15 C 5.352290 2.414130 2.692246 1.453142 0.000000 16 H 5.562295 2.620175 2.498945 2.102855 1.095037 17 H 5.089228 2.800165 2.904474 2.077531 1.094783 18 H 6.307696 3.251219 3.714401 2.002930 1.095008 19 C 1.454799 4.263868 3.794439 5.273300 5.731847 20 H 2.112231 4.778233 4.462314 5.589411 5.993497 21 H 2.063736 3.898601 3.193023 4.860881 5.092624 22 H 2.007600 5.084062 4.533178 6.203593 6.694580 16 17 18 19 20 16 H 0.000000 17 H 1.804199 0.000000 18 H 1.816571 1.813883 0.000000 19 C 5.871487 5.242454 6.745931 0.000000 20 H 6.287683 5.354662 6.939027 1.095248 0.000000 21 H 5.100982 4.587123 6.149954 1.096139 1.809519 22 H 6.738132 6.258652 7.731370 1.094526 1.816559 21 22 21 H 0.000000 22 H 1.813788 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2580153 0.7756826 0.6156859 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9783865163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205745662479 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=4.56D-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=1.94D-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 0.000053347 -0.000109381 -0.000224353 2 1 0.000028692 -0.000015221 -0.000030216 3 6 -0.000206315 -0.000050704 -0.000305702 4 1 -0.000031002 -0.000017638 -0.000048891 5 6 -0.000215481 0.000226850 0.000184860 6 1 -0.000027482 0.000032615 0.000046391 7 6 -0.000030936 0.000081655 0.000218675 8 1 0.000014743 -0.000013077 0.000032801 9 6 -0.000040904 -0.000141593 -0.000214723 10 8 -0.000302902 -0.000121351 -0.000315080 11 8 0.000260830 -0.000333082 -0.000074205 12 6 -0.000103542 0.000182378 0.000113468 13 8 -0.000095374 0.000350683 0.000069623 14 8 -0.000200096 0.000180627 0.000064765 15 6 -0.000051685 0.000051056 -0.000020786 16 1 0.000002919 0.000002038 -0.000002667 17 1 0.000000735 0.000008281 0.000000916 18 1 -0.000009310 -0.000002216 -0.000007882 19 6 0.000724681 -0.000265953 0.000388419 20 1 0.000071606 0.000021051 0.000034293 21 1 0.000096008 -0.000057308 0.000051691 22 1 0.000061467 -0.000009711 0.000038600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724681 RMS 0.000170161 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 = 0.017561763 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.14725 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021797 0.961383 0.728918 2 1 0 1.249918 1.350247 1.743799 3 6 0 1.599764 1.788065 -0.418198 4 1 0 2.622443 1.927904 -0.678801 5 6 0 0.402374 2.175079 -0.885440 6 1 0 0.032857 2.767193 -1.688648 7 6 0 -0.389864 1.432754 0.189392 8 1 0 -0.917689 2.096499 0.909543 9 6 0 1.265899 -0.525300 0.704367 10 8 0 0.983170 -1.325182 1.564683 11 8 0 1.891050 -0.876108 -0.462667 12 6 0 -1.322055 0.356959 -0.304950 13 8 0 -1.246924 -0.375631 -1.259375 14 8 0 -2.396072 0.326707 0.557354 15 6 0 -3.406540 -0.689497 0.316284 16 1 0 -3.665876 -0.726274 -0.746978 17 1 0 -3.015900 -1.653600 0.657573 18 1 0 -4.244380 -0.347748 0.932908 19 6 0 2.006327 -2.298039 -0.748265 20 1 0 2.192524 -2.869432 0.167402 21 1 0 1.071495 -2.608980 -1.228628 22 1 0 2.852944 -2.341839 -1.440592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110513 0.000000 3 C 1.527522 2.233452 0.000000 4 H 2.340492 2.843677 1.064584 0.000000 5 C 2.112557 2.882981 1.342326 2.243324 0.000000 6 H 3.175464 3.907769 2.242305 2.903472 1.064088 7 C 1.583056 2.260946 2.110458 3.173787 1.527728 8 H 2.254489 2.439548 2.862795 3.883785 2.229508 9 C 1.506790 2.144377 2.592928 3.125952 3.250417 10 O 2.434825 2.694654 3.742233 4.278200 4.311874 11 O 2.356236 3.199406 2.680418 2.905879 3.421204 12 C 2.632081 3.434973 3.255444 4.262240 2.572194 13 O 3.299699 4.269887 3.673254 4.540412 3.060414 14 O 3.480528 3.968442 4.365086 5.410860 3.650950 15 C 4.744032 5.280242 5.633902 6.647526 4.915054 16 H 5.196222 5.889052 5.844395 6.825852 4.998767 17 H 4.811052 5.329183 5.857191 6.812046 5.359503 18 H 5.430290 5.807585 6.367197 7.411440 5.591366 19 C 3.711495 4.482469 4.119524 4.271184 4.753974 20 H 4.044878 4.602089 4.731444 4.890329 5.455292 21 H 4.072093 4.954053 4.502207 4.826081 4.842801 22 H 4.355588 5.132401 4.435297 4.343289 5.168756 6 7 8 9 10 6 H 0.000000 7 C 2.342317 0.000000 8 H 2.846745 1.112553 0.000000 9 C 4.252931 2.615479 3.418185 0.000000 10 O 5.313641 3.373850 3.968674 1.208259 0.000000 11 O 4.269607 3.310377 4.313742 1.369616 2.266288 12 C 3.091865 1.506880 2.159746 2.914551 3.411625 13 O 3.420447 2.470574 3.305152 3.192642 3.721595 14 O 4.110984 2.320260 2.332771 3.762654 3.893935 15 C 5.272372 3.690580 3.782606 4.691402 4.607836 16 H 5.174135 4.033663 4.273715 5.144822 5.226480 17 H 5.860297 4.079318 4.304558 4.428211 4.113790 18 H 5.905097 4.310487 4.128167 5.517873 5.355539 19 C 5.516835 4.532080 5.532644 2.408521 2.709802 20 H 6.315110 5.017770 5.906324 2.577192 2.408244 21 H 5.494872 4.525700 5.538065 2.848856 3.075471 22 H 5.840944 5.236431 6.280100 3.227905 3.682570 11 12 13 14 15 11 O 0.000000 12 C 3.445195 0.000000 13 O 3.275988 1.205513 0.000000 14 O 4.567999 1.377678 2.261488 0.000000 15 C 5.357802 2.413727 2.691682 1.453213 0.000000 16 H 5.566211 2.619595 2.497364 2.102962 1.095049 17 H 5.092895 2.799627 2.904681 2.077461 1.094794 18 H 6.314292 3.250983 3.713708 2.003040 1.094986 19 C 1.454902 4.280615 3.813204 5.289144 5.746285 20 H 2.112158 4.794265 4.481577 5.605585 6.010308 21 H 2.064270 3.921614 3.219294 4.881804 5.111161 22 H 2.007472 5.099393 4.550575 6.218126 6.708054 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816580 1.813897 0.000000 19 C 5.885943 5.254944 6.760274 0.000000 20 H 6.304765 5.370865 6.955474 1.095265 0.000000 21 H 5.120474 4.601880 6.167976 1.096058 1.809265 22 H 6.751752 6.270510 7.744798 1.094530 1.816632 21 22 21 H 0.000000 22 H 1.813795 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2589446 0.7744149 0.6141434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8711731655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205817899462 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=3.05D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=2.90D-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=4.61D-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 0.000049193 -0.000101692 -0.000205924 2 1 0.000025724 -0.000013881 -0.000028036 3 6 -0.000190309 -0.000048789 -0.000280309 4 1 -0.000028795 -0.000015602 -0.000044268 5 6 -0.000195683 0.000187748 0.000159356 6 1 -0.000024916 0.000027056 0.000040990 7 6 -0.000026369 0.000061088 0.000193311 8 1 0.000013872 -0.000012759 0.000028676 9 6 -0.000030651 -0.000132885 -0.000196200 10 8 -0.000308878 -0.000119271 -0.000316857 11 8 0.000305899 -0.000288030 -0.000036429 12 6 -0.000100554 0.000156008 0.000104704 13 8 -0.000120927 0.000318101 0.000055487 14 8 -0.000174933 0.000155770 0.000080824 15 6 -0.000073837 0.000073780 -0.000012084 16 1 0.000000523 0.000005225 -0.000001943 17 1 -0.000004130 0.000008207 0.000001221 18 1 -0.000010269 0.000002404 -0.000006542 19 6 0.000682484 -0.000225175 0.000352851 20 1 0.000067552 0.000019577 0.000029901 21 1 0.000088010 -0.000048932 0.000047873 22 1 0.000056995 -0.000007949 0.000033397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682484 RMS 0.000158957 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 = 0.017255499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17711 NET REACTION COORDINATE UP TO THIS POINT = 8.32436 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022885 0.959177 0.724940 2 1 0 1.256336 1.347521 1.739004 3 6 0 1.596727 1.786834 -0.423485 4 1 0 2.618332 1.924430 -0.689481 5 6 0 0.397860 2.178808 -0.882706 6 1 0 0.025542 2.775012 -1.681576 7 6 0 -0.390552 1.433753 0.193098 8 1 0 -0.915578 2.094781 0.917588 9 6 0 1.265310 -0.527690 0.700529 10 8 0 0.978286 -1.327146 1.559930 11 8 0 1.896092 -0.879790 -0.463033 12 6 0 -1.324117 0.359916 -0.302880 13 8 0 -1.248940 -0.370987 -1.258617 14 8 0 -2.398603 0.328975 0.558711 15 6 0 -3.408241 -0.687785 0.316124 16 1 0 -3.666060 -0.724707 -0.747513 17 1 0 -3.017373 -1.651631 0.657911 18 1 0 -4.247145 -0.346627 0.931591 19 6 0 2.020258 -2.302487 -0.741487 20 1 0 2.209999 -2.867827 0.177217 21 1 0 1.087706 -2.622426 -1.220200 22 1 0 2.867311 -2.344173 -1.433419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110692 0.000000 3 C 1.527479 2.232761 0.000000 4 H 2.340460 2.843484 1.064596 0.000000 5 C 2.112506 2.881212 1.342315 2.243332 0.000000 6 H 3.175417 3.905503 2.242301 2.903499 1.064084 7 C 1.582998 2.260421 2.110478 3.173814 1.527761 8 H 2.254850 2.439330 2.864435 3.885899 2.230076 9 C 1.506698 2.143579 2.594275 3.126610 3.253342 10 O 2.434434 2.695037 3.743431 4.280461 4.312201 11 O 2.357026 3.196745 2.683667 2.904576 3.431595 12 C 2.631339 3.435607 3.252995 4.259117 2.570948 13 O 3.296213 4.267951 3.667623 4.533062 3.058547 14 O 3.483011 3.973551 4.364942 5.410462 3.649626 15 C 4.744943 5.284442 5.632092 6.644885 4.913344 16 H 5.195169 5.891254 5.840356 6.820182 4.996410 17 H 4.810872 5.331816 5.855115 6.809174 5.358131 18 H 5.433327 5.814668 6.367003 7.410827 5.589774 19 C 3.712629 4.478725 4.123476 4.269336 4.768031 20 H 4.044156 4.595413 4.733161 4.887088 5.465876 21 H 4.076230 4.954373 4.509482 4.826839 4.862266 22 H 4.355748 5.127195 4.438420 4.340093 5.182550 6 7 8 9 10 6 H 0.000000 7 C 2.342330 0.000000 8 H 2.846766 1.112429 0.000000 9 C 4.256676 2.616605 3.417710 0.000000 10 O 5.314394 3.371129 3.963446 1.208339 0.000000 11 O 4.282684 3.318393 4.319685 1.369576 2.266027 12 C 3.091128 1.506872 2.160139 2.915443 3.408416 13 O 3.420601 2.470099 3.305603 3.191278 3.717389 14 O 4.108340 2.320878 2.333715 3.765401 3.892114 15 C 5.269975 3.690868 3.783887 4.692065 4.604069 16 H 5.171888 4.033937 4.276356 5.143350 5.220841 17 H 5.858984 4.078705 4.303553 4.427915 4.109041 18 H 5.901621 4.311431 4.130376 5.520266 5.353631 19 C 5.535672 4.543671 5.541447 2.408165 2.708047 20 H 6.329976 5.026600 5.911417 2.577311 2.408881 21 H 5.520272 4.542603 5.552956 2.847571 3.069014 22 H 5.860315 5.247090 6.288227 3.227964 3.682784 11 12 13 14 15 11 O 0.000000 12 C 3.454312 0.000000 13 O 3.283757 1.205531 0.000000 14 O 4.577060 1.377611 2.261493 0.000000 15 C 5.364690 2.413382 2.691236 1.453278 0.000000 16 H 5.571581 2.618931 2.495759 2.103072 1.095061 17 H 5.098470 2.799384 2.905250 2.077382 1.094803 18 H 6.322073 3.250725 3.713063 2.003144 1.094965 19 C 1.454999 4.297164 3.832202 5.304850 5.761458 20 H 2.112049 4.810280 4.501120 5.621769 6.027975 21 H 2.064841 3.943695 3.245052 4.902003 5.129976 22 H 2.007320 5.114517 4.568100 6.232507 6.722133 16 17 18 19 20 16 H 0.000000 17 H 1.804217 0.000000 18 H 1.816589 1.813912 0.000000 19 C 5.901156 5.268743 6.775317 0.000000 20 H 6.322670 5.388470 6.972821 1.095275 0.000000 21 H 5.140336 4.617511 6.186283 1.095984 1.809016 22 H 6.765949 6.283532 7.758798 1.094535 1.816706 21 22 21 H 0.000000 22 H 1.813803 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2601372 0.7729971 0.6125729 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7615137375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205885050583 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.000044629 -0.000094977 -0.000188244 2 1 0.000023009 -0.000012684 -0.000025851 3 6 -0.000174186 -0.000048601 -0.000256519 4 1 -0.000026508 -0.000014044 -0.000040005 5 6 -0.000177040 0.000153203 0.000135646 6 1 -0.000022531 0.000022284 0.000035805 7 6 -0.000022561 0.000044539 0.000170091 8 1 0.000012935 -0.000012081 0.000025007 9 6 -0.000023709 -0.000125727 -0.000179285 10 8 -0.000314054 -0.000117946 -0.000319332 11 8 0.000338224 -0.000245653 -0.000004010 12 6 -0.000097133 0.000133115 0.000097066 13 8 -0.000138698 0.000285369 0.000047199 14 8 -0.000154219 0.000136949 0.000092254 15 6 -0.000090622 0.000091878 -0.000003205 16 1 -0.000001515 0.000007728 -0.000001144 17 1 -0.000007868 0.000008333 0.000001492 18 1 -0.000010796 0.000006048 -0.000005159 19 6 0.000644676 -0.000188041 0.000319262 20 1 0.000063911 0.000018153 0.000026095 21 1 0.000080946 -0.000041726 0.000043923 22 1 0.000053108 -0.000006121 0.000028914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644676 RMS 0.000149440 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 = 0.016731334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17712 NET REACTION COORDINATE UP TO THIS POINT = 8.50148 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023931 0.956982 0.721061 2 1 0 1.262485 1.344856 1.734299 3 6 0 1.593758 1.785536 -0.428665 4 1 0 2.614293 1.921063 -0.699824 5 6 0 0.393500 2.182066 -0.880249 6 1 0 0.018486 2.782023 -1.675033 7 6 0 -0.391197 1.434505 0.196578 8 1 0 -0.913463 2.093025 0.925164 9 6 0 1.264798 -0.530046 0.696761 10 8 0 0.972965 -1.329270 1.554856 11 8 0 1.901957 -0.883135 -0.462996 12 6 0 -1.326248 0.362618 -0.300812 13 8 0 -1.251332 -0.366564 -1.257906 14 8 0 -2.401004 0.331131 0.560312 15 6 0 -3.410375 -0.685602 0.316153 16 1 0 -3.666735 -0.722438 -0.747853 17 1 0 -3.019806 -1.649434 0.658346 18 1 0 -4.250135 -0.344617 0.930515 19 6 0 2.034340 -2.306441 -0.734942 20 1 0 2.227622 -2.866124 0.186488 21 1 0 1.103868 -2.634804 -1.211841 22 1 0 2.881606 -2.346046 -1.426745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110858 0.000000 3 C 1.527440 2.232119 0.000000 4 H 2.340431 2.843300 1.064607 0.000000 5 C 2.112455 2.879569 1.342304 2.243345 0.000000 6 H 3.175367 3.903399 2.242298 2.903532 1.064080 7 C 1.582939 2.259931 2.110497 3.173838 1.527794 8 H 2.255160 2.439099 2.865930 3.887829 2.230604 9 C 1.506606 2.142836 2.595519 3.127223 3.256021 10 O 2.434083 2.695732 3.744563 4.282780 4.312191 11 O 2.357743 3.193897 2.686629 2.902936 3.441656 12 C 2.630748 3.436278 3.250766 4.256269 2.569761 13 O 3.293161 4.266325 3.662474 4.526340 3.056733 14 O 3.485357 3.978321 4.364801 5.410086 3.648346 15 C 4.746062 5.288622 5.630508 6.642555 4.911656 16 H 5.194277 5.893386 5.836489 6.814816 4.993915 17 H 4.811356 5.334929 5.853681 6.807066 5.357082 18 H 5.436342 5.821458 6.366789 7.410242 5.588054 19 C 3.713596 4.474917 4.127008 4.267243 4.781230 20 H 4.043610 4.589070 4.734780 4.883874 5.475961 21 H 4.079635 4.954048 4.515834 4.826952 4.880247 22 H 4.355918 5.122158 4.441248 4.336829 5.195491 6 7 8 9 10 6 H 0.000000 7 C 2.342343 0.000000 8 H 2.846800 1.112316 0.000000 9 C 4.260106 2.617625 3.417234 0.000000 10 O 5.314690 3.368131 3.958184 1.208408 0.000000 11 O 4.295332 3.326417 4.325634 1.369555 2.265786 12 C 3.090358 1.506871 2.160490 2.916423 3.404757 13 O 3.420531 2.469657 3.305984 3.190355 3.712940 14 O 4.105797 2.321435 2.334559 3.768070 3.889694 15 C 5.267478 3.691150 3.785001 4.693219 4.600257 16 H 5.169310 4.034043 4.278589 5.142368 5.215125 17 H 5.857788 4.078418 4.302775 4.428582 4.104687 18 H 5.897956 4.312232 4.132253 5.522999 5.351647 19 C 5.553368 4.554737 5.549846 2.407810 2.706391 20 H 6.344060 5.035248 5.916520 2.577726 2.410086 21 H 5.543880 4.558304 5.566756 2.845816 3.062052 22 H 5.878451 5.257279 6.295980 3.228188 3.683298 11 12 13 14 15 11 O 0.000000 12 C 3.464032 0.000000 13 O 3.292713 1.205549 0.000000 14 O 4.586619 1.377543 2.261512 0.000000 15 C 5.372799 2.413088 2.690894 1.453338 0.000000 16 H 5.578288 2.618219 2.494187 2.103183 1.095073 17 H 5.105720 2.799371 2.906075 2.077298 1.094812 18 H 6.330886 3.250456 3.712477 2.003241 1.094947 19 C 1.455087 4.313456 3.851266 5.320408 5.777269 20 H 2.111902 4.826203 4.520751 5.637940 6.046363 21 H 2.065443 3.964843 3.270168 4.921527 5.149034 22 H 2.007145 5.129388 4.585633 6.246730 6.736749 16 17 18 19 20 16 H 0.000000 17 H 1.804227 0.000000 18 H 1.816597 1.813928 0.000000 19 C 5.917051 5.283682 6.790960 0.000000 20 H 6.341279 5.407262 6.990917 1.095279 0.000000 21 H 5.160531 4.633923 6.204837 1.095916 1.808771 22 H 6.780691 6.297581 7.773296 1.094540 1.816781 21 22 21 H 0.000000 22 H 1.813812 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2615915 0.7714540 0.6109879 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6511378873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000405 -0.000068 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205947838417 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 0.000039872 -0.000089096 -0.000171595 2 1 0.000020529 -0.000011636 -0.000023690 3 6 -0.000158307 -0.000049247 -0.000234182 4 1 -0.000024188 -0.000012816 -0.000036099 5 6 -0.000159720 0.000123294 0.000114092 6 1 -0.000020348 0.000018264 0.000030955 7 6 -0.000019526 0.000031405 0.000149039 8 1 0.000011958 -0.000011164 0.000021783 9 6 -0.000019310 -0.000119996 -0.000164255 10 8 -0.000318072 -0.000117023 -0.000322574 11 8 0.000359926 -0.000206874 0.000023289 12 6 -0.000093473 0.000113546 0.000090471 13 8 -0.000149946 0.000252887 0.000043670 14 8 -0.000137725 0.000123569 0.000099446 15 6 -0.000102673 0.000105779 0.000005693 16 1 -0.000003235 0.000009614 -0.000000303 17 1 -0.000010594 0.000008605 0.000001754 18 1 -0.000010956 0.000008816 -0.000003752 19 6 0.000610705 -0.000154832 0.000288270 20 1 0.000060573 0.000016809 0.000022854 21 1 0.000074763 -0.000035583 0.000039990 22 1 0.000049746 -0.000004323 0.000025143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610705 RMS 0.000141337 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 19 Maximum DWI gradient std dev = 0.016059423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 8.67860 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024917 0.954806 0.717304 2 1 0 1.268330 1.342243 1.729720 3 6 0 1.590882 1.784165 -0.433703 4 1 0 2.610367 1.917775 -0.709765 5 6 0 0.389331 2.184861 -0.878078 6 1 0 0.011751 2.788229 -1.669051 7 6 0 -0.391801 1.435043 0.199818 8 1 0 -0.911357 2.091286 0.932231 9 6 0 1.264328 -0.532366 0.693067 10 8 0 0.967223 -1.331561 1.549460 11 8 0 1.908529 -0.886122 -0.462586 12 6 0 -1.328429 0.365076 -0.298748 13 8 0 -1.254025 -0.362429 -1.257181 14 8 0 -2.403301 0.333231 0.562105 15 6 0 -3.412881 -0.682996 0.316390 16 1 0 -3.667888 -0.719561 -0.747961 17 1 0 -3.023030 -1.647019 0.658895 18 1 0 -4.253289 -0.341834 0.929739 19 6 0 2.048532 -2.309887 -0.728664 20 1 0 2.245311 -2.864321 0.195195 21 1 0 1.119977 -2.646129 -1.203664 22 1 0 2.895842 -2.347421 -1.420537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111010 0.000000 3 C 1.527407 2.231532 0.000000 4 H 2.340403 2.843129 1.064617 0.000000 5 C 2.112404 2.878064 1.342294 2.243360 0.000000 6 H 3.175317 3.901475 2.242294 2.903570 1.064076 7 C 1.582880 2.259479 2.110514 3.173859 1.527827 8 H 2.255424 2.438870 2.867281 3.889575 2.231090 9 C 1.506515 2.142154 2.596645 3.127771 3.258442 10 O 2.433780 2.696737 3.745615 4.285114 4.311859 11 O 2.358374 3.190873 2.689268 2.900950 3.451309 12 C 2.630282 3.436960 3.248754 4.253695 2.568646 13 O 3.290482 4.264945 3.657797 4.520234 3.055000 14 O 3.487566 3.982751 4.364670 5.409741 3.647116 15 C 4.747334 5.292715 5.629136 6.640521 4.910008 16 H 5.193546 5.895438 5.832843 6.809808 4.991355 17 H 4.812356 5.338363 5.852775 6.805596 5.356286 18 H 5.439288 5.827895 6.366567 7.409695 5.586261 19 C 3.714409 4.471065 4.130097 4.264874 4.793541 20 H 4.043228 4.583060 4.736265 4.880642 5.485510 21 H 4.082387 4.953167 4.521293 4.826429 4.896766 22 H 4.356080 5.117278 4.443733 4.333427 5.207537 6 7 8 9 10 6 H 0.000000 7 C 2.342357 0.000000 8 H 2.846844 1.112215 0.000000 9 C 4.263203 2.618541 3.416776 0.000000 10 O 5.314547 3.364903 3.952963 1.208467 0.000000 11 O 4.307456 3.334382 4.331539 1.369552 2.265569 12 C 3.089576 1.506874 2.160801 2.917446 3.400657 13 O 3.420303 2.469247 3.306307 3.189741 3.708152 14 O 4.103358 2.321933 2.335305 3.770665 3.886751 15 C 5.264930 3.691423 3.785964 4.694770 4.596347 16 H 5.166502 4.034024 4.280464 5.141825 5.209313 17 H 5.856676 4.078384 4.302185 4.430018 4.100577 18 H 5.894198 4.312907 4.133835 5.525976 5.349519 19 C 5.569882 4.565282 5.557863 2.407463 2.704847 20 H 6.357320 5.043700 5.921640 2.578414 2.411824 21 H 5.565698 4.572876 5.579558 2.843663 3.054687 22 H 5.895306 5.266989 6.303364 3.228558 3.684077 11 12 13 14 15 11 O 0.000000 12 C 3.474225 0.000000 13 O 3.302633 1.205568 0.000000 14 O 4.596596 1.377473 2.261544 0.000000 15 C 5.381958 2.412839 2.690641 1.453391 0.000000 16 H 5.586198 2.617498 2.492706 2.103289 1.095084 17 H 5.114388 2.799514 2.907042 2.077215 1.094821 18 H 6.340570 3.250186 3.711957 2.003328 1.094931 19 C 1.455165 4.329448 3.870246 5.335820 5.793612 20 H 2.111722 4.841963 4.540287 5.654075 6.065312 21 H 2.066068 3.985088 3.294546 4.940447 5.168294 22 H 2.006951 5.143979 4.603072 6.260805 6.751830 16 17 18 19 20 16 H 0.000000 17 H 1.804235 0.000000 18 H 1.816604 1.813946 0.000000 19 C 5.933546 5.299571 6.807090 0.000000 20 H 6.360461 5.426994 7.009586 1.095278 0.000000 21 H 5.181021 4.651006 6.223598 1.095855 1.808533 22 H 6.795943 6.312499 7.788212 1.094546 1.816856 21 22 21 H 0.000000 22 H 1.813823 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2632992 0.7698115 0.6093992 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5415283790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000391 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206006881137 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=4.75D-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 0.000035101 -0.000084063 -0.000156173 2 1 0.000018293 -0.000010745 -0.000021597 3 6 -0.000143103 -0.000050137 -0.000213364 4 1 -0.000021892 -0.000011814 -0.000032523 5 6 -0.000143888 0.000097918 0.000094922 6 1 -0.000018356 0.000014927 0.000026533 7 6 -0.000017123 0.000021183 0.000130185 8 1 0.000010988 -0.000010116 0.000018978 9 6 -0.000016824 -0.000115427 -0.000151093 10 8 -0.000320688 -0.000116208 -0.000326431 11 8 0.000373091 -0.000172183 0.000045905 12 6 -0.000089752 0.000096954 0.000084804 13 8 -0.000155861 0.000221090 0.000043735 14 8 -0.000124955 0.000114836 0.000102968 15 6 -0.000110769 0.000116070 0.000014410 16 1 -0.000004676 0.000010969 0.000000541 17 1 -0.000012452 0.000008951 0.000002024 18 1 -0.000010842 0.000010828 -0.000002352 19 6 0.000580026 -0.000125582 0.000260185 20 1 0.000057466 0.000015555 0.000020135 21 1 0.000069364 -0.000030381 0.000036174 22 1 0.000046849 -0.000002625 0.000022033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580026 RMS 0.000134402 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 = 0.015330994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 8.85574 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025826 0.952652 0.713688 2 1 0 1.273844 1.339671 1.725295 3 6 0 1.588120 1.782721 -0.438570 4 1 0 2.606584 1.914554 -0.719252 5 6 0 0.385374 2.187218 -0.876189 6 1 0 0.005377 2.793667 -1.663635 7 6 0 -0.392368 1.435399 0.202809 8 1 0 -0.909275 2.089606 0.938773 9 6 0 1.263871 -0.534650 0.689442 10 8 0 0.961085 -1.334021 1.543746 11 8 0 1.915695 -0.888744 -0.461839 12 6 0 -1.330643 0.367303 -0.296691 13 8 0 -1.256941 -0.358637 -1.256387 14 8 0 -2.405522 0.335327 0.564037 15 6 0 -3.415695 -0.680023 0.316852 16 1 0 -3.669496 -0.716175 -0.747811 17 1 0 -3.026873 -1.644393 0.659574 18 1 0 -4.256548 -0.338402 0.929309 19 6 0 2.062793 -2.312835 -0.722669 20 1 0 2.262980 -2.862422 0.203343 21 1 0 1.136029 -2.656440 -1.195765 22 1 0 2.910032 -2.348288 -1.414749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111146 0.000000 3 C 1.527379 2.231003 0.000000 4 H 2.340378 2.842973 1.064628 0.000000 5 C 2.112355 2.876706 1.342284 2.243379 0.000000 6 H 3.175266 3.899738 2.242291 2.903615 1.064072 7 C 1.582820 2.259069 2.110529 3.173878 1.527858 8 H 2.255647 2.438653 2.868489 3.891138 2.231531 9 C 1.506427 2.141535 2.597645 3.128242 3.260602 10 O 2.433528 2.698038 3.746576 4.287431 4.311224 11 O 2.358913 3.187689 2.691574 2.898632 3.460507 12 C 2.629914 3.437628 3.246955 4.251389 2.567610 13 O 3.288116 4.263749 3.653575 4.514725 3.053379 14 O 3.489647 3.986849 4.364555 5.409436 3.645936 15 C 4.748707 5.296665 5.627960 6.638764 4.908416 16 H 5.192978 5.897404 5.829463 6.805199 4.988802 17 H 4.813725 5.341963 5.852281 6.804639 5.355674 18 H 5.442131 5.833932 6.366349 7.409193 5.584444 19 C 3.715081 4.467188 4.132748 4.262222 4.804974 20 H 4.042993 4.577370 4.737599 4.877371 5.494512 21 H 4.084568 4.951816 4.525912 4.825306 4.911886 22 H 4.356223 5.112536 4.445853 4.329851 5.218693 6 7 8 9 10 6 H 0.000000 7 C 2.342371 0.000000 8 H 2.846895 1.112125 0.000000 9 C 4.265967 2.619357 3.416350 0.000000 10 O 5.313989 3.361493 3.947843 1.208515 0.000000 11 O 4.319002 3.342238 4.337365 1.369564 2.265374 12 C 3.088807 1.506880 2.161076 2.918472 3.396135 13 O 3.419988 2.468867 3.306583 3.189314 3.702940 14 O 4.101023 2.322376 2.335953 3.773199 3.883375 15 C 5.262374 3.691683 3.786789 4.696626 4.592297 16 H 5.163566 4.033921 4.282032 5.141669 5.203389 17 H 5.855614 4.078525 4.301735 4.432032 4.096572 18 H 5.890434 4.313474 4.135160 5.529112 5.347195 19 C 5.585225 4.575323 5.565524 2.407130 2.703419 20 H 6.369751 5.051944 5.926773 2.579347 2.414046 21 H 5.585780 4.586409 5.591464 2.841186 3.047017 22 H 5.910894 5.276232 6.310394 3.229047 3.685081 11 12 13 14 15 11 O 0.000000 12 C 3.484773 0.000000 13 O 3.313298 1.205586 0.000000 14 O 4.606918 1.377403 2.261585 0.000000 15 C 5.391999 2.412627 2.690463 1.453440 0.000000 16 H 5.595170 2.616805 2.491366 2.103387 1.095094 17 H 5.124213 2.799743 2.908047 2.077137 1.094829 18 H 6.350965 3.249925 3.711512 2.003405 1.094916 19 C 1.455234 4.345113 3.889008 5.351095 5.810380 20 H 2.111511 4.857498 4.559561 5.670151 6.084661 21 H 2.066706 4.004476 3.318114 4.958846 5.187719 22 H 2.006741 5.158277 4.620331 6.274751 6.767302 16 17 18 19 20 16 H 0.000000 17 H 1.804241 0.000000 18 H 1.816611 1.813966 0.000000 19 C 5.950554 5.316212 6.823598 0.000000 20 H 6.380074 5.447411 7.028652 1.095272 0.000000 21 H 5.201765 4.668648 6.242526 1.095799 1.808300 22 H 6.811666 6.328122 7.803469 1.094553 1.816929 21 22 21 H 0.000000 22 H 1.813836 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2652464 0.7680940 0.6078154 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4338708056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206062698810 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=1.52D-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 0.000030485 -0.000079717 -0.000142121 2 1 0.000016290 -0.000009992 -0.000019613 3 6 -0.000128904 -0.000050905 -0.000194148 4 1 -0.000019687 -0.000010962 -0.000029290 5 6 -0.000129602 0.000076730 0.000078227 6 1 -0.000016559 0.000012187 0.000022601 7 6 -0.000015283 0.000013294 0.000113500 8 1 0.000010054 -0.000009034 0.000016553 9 6 -0.000015665 -0.000111837 -0.000139721 10 8 -0.000321790 -0.000115305 -0.000330617 11 8 0.000379594 -0.000141721 0.000064412 12 6 -0.000086032 0.000083004 0.000079961 13 8 -0.000157554 0.000190445 0.000046361 14 8 -0.000115299 0.000109869 0.000103500 15 6 -0.000115720 0.000123365 0.000022694 16 1 -0.000005881 0.000011885 0.000001356 17 1 -0.000013597 0.000009302 0.000002312 18 1 -0.000010540 0.000012224 -0.000000994 19 6 0.000552151 -0.000100160 0.000235087 20 1 0.000054532 0.000014386 0.000017886 21 1 0.000064646 -0.000025989 0.000032544 22 1 0.000044362 -0.000001070 0.000019511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552151 RMS 0.000128424 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= -0.0000003118 Current lowest Hessian eigenvalue = 0.0000002805 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 = 0.014649459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17714 NET REACTION COORDINATE UP TO THIS POINT = 9.03288 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026652 0.950523 0.710220 2 1 0 1.279018 1.337126 1.721043 3 6 0 1.585481 1.781213 -0.443246 4 1 0 2.602966 1.911392 -0.728258 5 6 0 0.381641 2.189170 -0.874569 6 1 0 -0.000617 2.798392 -1.658767 7 6 0 -0.392903 1.435604 0.205553 8 1 0 -0.907228 2.088012 0.944795 9 6 0 1.263405 -0.536900 0.685876 10 8 0 0.954587 -1.336646 1.537720 11 8 0 1.923350 -0.891011 -0.460792 12 6 0 -1.332876 0.369315 -0.294641 13 8 0 -1.260011 -0.355228 -1.255480 14 8 0 -2.407694 0.337467 0.566056 15 6 0 -3.418758 -0.676735 0.317545 16 1 0 -3.671532 -0.712378 -0.747389 17 1 0 -3.031176 -1.641568 0.660394 18 1 0 -4.259863 -0.334439 0.929254 19 6 0 2.077085 -2.315306 -0.716962 20 1 0 2.280542 -2.860438 0.210956 21 1 0 1.152020 -2.665792 -1.188217 22 1 0 2.924193 -2.348658 -1.409319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111266 0.000000 3 C 1.527357 2.230533 0.000000 4 H 2.340354 2.842832 1.064638 0.000000 5 C 2.112308 2.875495 1.342274 2.243402 0.000000 6 H 3.175218 3.898190 2.242288 2.903663 1.064068 7 C 1.582760 2.258701 2.110542 3.173895 1.527889 8 H 2.255837 2.438455 2.869560 3.892526 2.231928 9 C 1.506343 2.140978 2.598518 3.128631 3.262507 10 O 2.433329 2.699614 3.747438 4.289704 4.310311 11 O 2.359360 3.184361 2.693556 2.896010 3.469234 12 C 2.629624 3.438260 3.245358 4.249338 2.566662 13 O 3.285999 4.262677 3.649785 4.509780 3.051897 14 O 3.491612 3.990634 4.364463 5.409177 3.644803 15 C 4.750140 5.300428 5.626963 6.637263 4.906890 16 H 5.192572 5.899286 5.826378 6.801019 4.986318 17 H 4.815328 5.345593 5.852091 6.804075 5.355183 18 H 5.444846 5.839543 6.366143 7.408746 5.582646 19 C 3.715629 4.463299 4.134980 4.259302 4.815565 20 H 4.042886 4.571975 4.738777 4.874058 5.502974 21 H 4.086259 4.950078 4.529760 4.823631 4.925699 22 H 4.356340 5.107912 4.447615 4.326090 5.228996 6 7 8 9 10 6 H 0.000000 7 C 2.342386 0.000000 8 H 2.846949 1.112045 0.000000 9 C 4.268404 2.620083 3.415969 0.000000 10 O 5.313049 3.357941 3.942867 1.208553 0.000000 11 O 4.329952 3.349952 4.343089 1.369587 2.265202 12 C 3.088069 1.506889 2.161319 2.919472 3.391215 13 O 3.419654 2.468516 3.306824 3.188964 3.697241 14 O 4.098782 2.322767 2.336504 3.775691 3.879655 15 C 5.259848 3.691925 3.787486 4.698709 4.588078 16 H 5.160595 4.033774 4.283346 5.141852 5.197347 17 H 5.854575 4.078768 4.301373 4.434452 4.092553 18 H 5.886736 4.313951 4.136263 5.532333 5.344637 19 C 5.599442 4.584888 5.572860 2.406815 2.702105 20 H 6.381372 5.059972 5.931910 2.580494 2.416692 21 H 5.604222 4.599003 5.602580 2.838453 3.039135 22 H 5.925273 5.285033 6.317094 3.229632 3.686265 11 12 13 14 15 11 O 0.000000 12 C 3.495574 0.000000 13 O 3.324512 1.205605 0.000000 14 O 4.617523 1.377333 2.261635 0.000000 15 C 5.402762 2.412445 2.690345 1.453483 0.000000 16 H 5.605065 2.616171 2.490210 2.103473 1.095102 17 H 5.134951 2.799994 2.908998 2.077068 1.094838 18 H 6.361927 3.249683 3.711146 2.003472 1.094903 19 C 1.455292 4.360434 3.907444 5.366245 5.827470 20 H 2.111273 4.872753 4.578431 5.686146 6.104256 21 H 2.067352 4.023067 3.340827 4.976807 5.207272 22 H 2.006521 5.172284 4.637348 6.288592 6.783097 16 17 18 19 20 16 H 0.000000 17 H 1.804246 0.000000 18 H 1.816619 1.813986 0.000000 19 C 5.967990 5.333419 6.840378 0.000000 20 H 6.399982 5.468271 7.047945 1.095261 0.000000 21 H 5.222721 4.686739 6.261579 1.095749 1.808075 22 H 6.827822 6.344297 7.818993 1.094560 1.817001 21 22 21 H 0.000000 22 H 1.813851 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674156 0.7663237 0.6062423 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3290428439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206115725738 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=1.52D-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=8.41D-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 0.000026162 -0.000075958 -0.000129491 2 1 0.000014517 -0.000009361 -0.000017774 3 6 -0.000115949 -0.000051349 -0.000176630 4 1 -0.000017629 -0.000010220 -0.000026391 5 6 -0.000116879 0.000059279 0.000063952 6 1 -0.000014952 0.000009952 0.000019183 7 6 -0.000013890 0.000007270 0.000098922 8 1 0.000009183 -0.000007991 0.000014469 9 6 -0.000015365 -0.000109001 -0.000129960 10 8 -0.000321341 -0.000114166 -0.000334826 11 8 0.000381061 -0.000115380 0.000079411 12 6 -0.000082380 0.000071289 0.000075831 13 8 -0.000156034 0.000161390 0.000050679 14 8 -0.000108132 0.000107763 0.000101730 15 6 -0.000118283 0.000128267 0.000030311 16 1 -0.000006881 0.000012455 0.000002112 17 1 -0.000014192 0.000009609 0.000002615 18 1 -0.000010126 0.000013137 0.000000282 19 6 0.000526643 -0.000078305 0.000212897 20 1 0.000051734 0.000013291 0.000016048 21 1 0.000060503 -0.000022286 0.000029131 22 1 0.000042230 0.000000315 0.000017497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526643 RMS 0.000123227 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 = 0.014106812 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17715 NET REACTION COORDINATE UP TO THIS POINT = 9.21003 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027390 0.948419 0.706903 2 1 0 1.283855 1.334595 1.716973 3 6 0 1.582969 1.779652 -0.447719 4 1 0 2.599520 1.908290 -0.736774 5 6 0 0.378132 2.190759 -0.873196 6 1 0 -0.006231 2.802474 -1.654415 7 6 0 -0.393410 1.435684 0.208063 8 1 0 -0.905223 2.086522 0.950320 9 6 0 1.262916 -0.539116 0.682360 10 8 0 0.947769 -1.339426 1.531393 11 8 0 1.931398 -0.892939 -0.459482 12 6 0 -1.335115 0.371130 -0.292600 13 8 0 -1.263172 -0.352228 -1.254423 14 8 0 -2.409842 0.339690 0.568117 15 6 0 -3.422015 -0.673181 0.318466 16 1 0 -3.673962 -0.708258 -0.746690 17 1 0 -3.035801 -1.638556 0.661360 18 1 0 -4.263194 -0.330051 0.929585 19 6 0 2.091372 -2.317332 -0.711538 20 1 0 2.297915 -2.858383 0.218068 21 1 0 1.167949 -2.674249 -1.181080 22 1 0 2.938336 -2.348560 -1.404179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111372 0.000000 3 C 1.527340 2.230120 0.000000 4 H 2.340331 2.842706 1.064648 0.000000 5 C 2.112263 2.874426 1.342264 2.243427 0.000000 6 H 3.175171 3.896825 2.242284 2.903716 1.064064 7 C 1.582701 2.258373 2.110554 3.173910 1.527919 8 H 2.255997 2.438281 2.870502 3.893748 2.232280 9 C 1.506265 2.140480 2.599269 3.128938 3.264171 10 O 2.433179 2.701441 3.748201 4.291914 4.309146 11 O 2.359721 3.180908 2.695234 2.893124 3.477497 12 C 2.629391 3.438845 3.243950 4.247529 2.565805 13 O 3.284076 4.261679 3.646396 4.505363 3.050573 14 O 3.493477 3.994134 4.364397 5.408970 3.643712 15 C 4.751597 5.303980 5.626126 6.635994 4.905438 16 H 5.192323 5.901087 5.823608 6.797279 4.983951 17 H 4.817057 5.349147 5.852115 6.803804 5.354760 18 H 5.447417 5.844722 6.365960 7.408358 5.580897 19 C 3.716068 4.459408 4.136829 4.256141 4.825371 20 H 4.042887 4.566848 4.739809 4.870715 5.510922 21 H 4.087537 4.948027 4.532912 4.821459 4.938310 22 H 4.356426 5.103384 4.449041 4.322152 5.238512 6 7 8 9 10 6 H 0.000000 7 C 2.342401 0.000000 8 H 2.847001 1.111975 0.000000 9 C 4.270535 2.620726 3.415640 0.000000 10 O 5.311763 3.354281 3.938063 1.208582 0.000000 11 O 4.340317 3.357504 4.348694 1.369621 2.265052 12 C 3.087378 1.506900 2.161533 2.920421 3.385929 13 O 3.419362 2.468193 3.307040 3.188601 3.691015 14 O 4.096620 2.323110 2.336960 3.778161 3.875679 15 C 5.257377 3.692147 3.788065 4.700954 4.583677 16 H 5.157659 4.033616 4.284454 5.142330 5.191188 17 H 5.853533 4.079051 4.301054 4.437136 4.088431 18 H 5.883154 4.314353 4.137176 5.535586 5.341830 19 C 5.612608 4.594011 5.579899 2.406521 2.700901 20 H 6.392228 5.067775 5.937034 2.581819 2.419700 21 H 5.621142 4.610760 5.613006 2.835528 3.031129 22 H 5.938539 5.293426 6.323493 3.230289 3.687587 11 12 13 14 15 11 O 0.000000 12 C 3.506540 0.000000 13 O 3.336102 1.205622 0.000000 14 O 4.628358 1.377266 2.261692 0.000000 15 C 5.414104 2.412289 2.690277 1.453522 0.000000 16 H 5.615751 2.615623 2.489268 2.103546 1.095109 17 H 5.146386 2.800216 2.909824 2.077011 1.094846 18 H 6.373328 3.249468 3.710864 2.003528 1.094891 19 C 1.455342 4.375403 3.925471 5.381283 5.844791 20 H 2.111014 4.887683 4.596780 5.702034 6.123952 21 H 2.067999 4.040923 3.362665 4.994408 5.226919 22 H 2.006293 5.186011 4.654078 6.302353 6.799152 16 17 18 19 20 16 H 0.000000 17 H 1.804248 0.000000 18 H 1.816626 1.814008 0.000000 19 C 5.985769 5.351027 6.857338 0.000000 20 H 6.420056 5.489355 7.067310 1.095246 0.000000 21 H 5.243846 4.705184 6.280724 1.095705 1.807856 22 H 6.844368 6.360886 7.834722 1.094567 1.817071 21 22 21 H 0.000000 22 H 1.813868 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2697878 0.7645194 0.6046841 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2276336816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000361 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206166321889 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=1.52D-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 0.000022231 -0.000072671 -0.000118269 2 1 0.000012963 -0.000008834 -0.000016102 3 6 -0.000104377 -0.000051398 -0.000160854 4 1 -0.000015758 -0.000009554 -0.000023818 5 6 -0.000105678 0.000045061 0.000051950 6 1 -0.000013528 0.000008134 0.000016267 7 6 -0.000012831 0.000002681 0.000086343 8 1 0.000008390 -0.000007031 0.000012687 9 6 -0.000015556 -0.000106724 -0.000121596 10 8 -0.000319366 -0.000112711 -0.000338773 11 8 0.000378829 -0.000092875 0.000091463 12 6 -0.000078832 0.000061438 0.000072310 13 8 -0.000152191 0.000134286 0.000056011 14 8 -0.000102874 0.000107671 0.000098303 15 6 -0.000119115 0.000131319 0.000037059 16 1 -0.000007704 0.000012763 0.000002792 17 1 -0.000014383 0.000009848 0.000002917 18 1 -0.000009659 0.000013685 0.000001439 19 6 0.000503146 -0.000059703 0.000193436 20 1 0.000049049 0.000012259 0.000014565 21 1 0.000056842 -0.000019157 0.000025958 22 1 0.000040399 0.000001515 0.000015912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503146 RMS 0.000118665 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 = 0.013766668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.38719 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028042 0.946342 0.703730 2 1 0 1.288369 1.332070 1.713085 3 6 0 1.580583 1.778051 -0.451988 4 1 0 2.596247 1.905251 -0.744810 5 6 0 0.374836 2.192029 -0.872044 6 1 0 -0.011481 2.805985 -1.650531 7 6 0 -0.393893 1.435662 0.210353 8 1 0 -0.903266 2.085139 0.955383 9 6 0 1.262396 -0.541300 0.678883 10 8 0 0.940675 -1.342349 1.524779 11 8 0 1.939757 -0.894554 -0.457941 12 6 0 -1.337350 0.372765 -0.290567 13 8 0 -1.266373 -0.349648 -1.253192 14 8 0 -2.411988 0.342023 0.570181 15 6 0 -3.425425 -0.669404 0.319604 16 1 0 -3.676751 -0.703887 -0.745722 17 1 0 -3.040638 -1.635369 0.662472 18 1 0 -4.266514 -0.325329 0.930296 19 6 0 2.105622 -2.318951 -0.706381 20 1 0 2.315026 -2.856275 0.224725 21 1 0 1.183813 -2.681879 -1.174390 22 1 0 2.952475 -2.348032 -1.399262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111464 0.000000 3 C 1.527327 2.229760 0.000000 4 H 2.340309 2.842592 1.064658 0.000000 5 C 2.112222 2.873493 1.342256 2.243456 0.000000 6 H 3.175127 3.895632 2.242281 2.903773 1.064061 7 C 1.582642 2.258083 2.110565 3.173923 1.527946 8 H 2.256133 2.438132 2.871324 3.894818 2.232590 9 C 1.506193 2.140038 2.599905 3.129165 3.265613 10 O 2.433076 2.703491 3.748865 4.294050 4.307756 11 O 2.360000 3.177344 2.696639 2.890015 3.485320 12 C 2.629200 3.439372 3.242718 4.245943 2.565038 13 O 3.282297 4.260713 3.643376 4.501428 3.049420 14 O 3.495260 3.997382 4.364360 5.408817 3.642654 15 C 4.753057 5.307309 5.625434 6.634935 4.904060 16 H 5.192229 5.902818 5.821156 6.793976 4.981731 17 H 4.818826 5.352549 5.852277 6.803742 5.354361 18 H 5.449844 5.849483 6.365804 7.408033 5.579216 19 C 3.716413 4.455521 4.138334 4.252772 4.834460 20 H 4.042978 4.561959 4.740710 4.867363 5.518388 21 H 4.088470 4.945728 4.535446 4.818846 4.949832 22 H 4.356481 5.098932 4.450167 4.318059 5.247317 6 7 8 9 10 6 H 0.000000 7 C 2.342416 0.000000 8 H 2.847049 1.111913 0.000000 9 C 4.272383 2.621296 3.415366 0.000000 10 O 5.310167 3.350542 3.933446 1.208604 0.000000 11 O 4.350126 3.364884 4.354174 1.369662 2.264920 12 C 3.086744 1.506911 2.161722 2.921305 3.380309 13 O 3.419160 2.467897 3.307240 3.188152 3.684241 14 O 4.094522 2.323409 2.337322 3.780632 3.871526 15 C 5.254976 3.692346 3.788536 4.703313 4.579096 16 H 5.154812 4.033473 4.285399 5.143064 5.184923 17 H 5.852470 4.079326 4.300736 4.439973 4.084151 18 H 5.879720 4.314696 4.137925 5.538835 5.338778 19 C 5.624812 4.602726 5.586669 2.406247 2.699801 20 H 6.402376 5.075349 5.942124 2.583292 2.423005 21 H 5.636674 4.621776 5.622836 2.832467 3.023073 22 H 5.950804 5.301451 6.329621 3.230996 3.689005 11 12 13 14 15 11 O 0.000000 12 C 3.517605 0.000000 13 O 3.347927 1.205639 0.000000 14 O 4.639380 1.377200 2.261755 0.000000 15 C 5.425905 2.412153 2.690248 1.453556 0.000000 16 H 5.627108 2.615176 2.488561 2.103605 1.095114 17 H 5.158340 2.800371 2.910475 2.076968 1.094855 18 H 6.385062 3.249284 3.710668 2.003573 1.094880 19 C 1.455383 4.390021 3.943032 5.396220 5.862263 20 H 2.110736 4.902252 4.614524 5.717789 6.143629 21 H 2.068642 4.058110 3.383625 5.011716 5.246632 22 H 2.006062 5.199475 4.670498 6.316057 6.815417 16 17 18 19 20 16 H 0.000000 17 H 1.804247 0.000000 18 H 1.816635 1.814030 0.000000 19 C 6.003817 5.368895 6.874398 0.000000 20 H 6.440181 5.510479 7.086620 1.095228 0.000000 21 H 5.265101 4.723900 6.299928 1.095665 1.807645 22 H 6.861266 6.377778 7.850604 1.094574 1.817137 21 22 21 H 0.000000 22 H 1.813888 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2723436 0.7626961 0.6031431 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1299790506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000353 0.000043 0.000185 Rot= 1.000000 0.000058 0.000007 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206214783661 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=1.52D-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=8.28D-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 0.000018759 -0.000069764 -0.000108387 2 1 0.000011616 -0.000008391 -0.000014611 3 6 -0.000094217 -0.000051052 -0.000146805 4 1 -0.000014094 -0.000008952 -0.000021555 5 6 -0.000095926 0.000033568 0.000042007 6 1 -0.000012280 0.000006657 0.000013818 7 6 -0.000012017 -0.000000818 0.000075615 8 1 0.000007685 -0.000006181 0.000011172 9 6 -0.000015961 -0.000104834 -0.000114422 10 8 -0.000315926 -0.000110899 -0.000342213 11 8 0.000373948 -0.000073845 0.000101072 12 6 -0.000075421 0.000053110 0.000069300 13 8 -0.000146768 0.000109401 0.000061839 14 8 -0.000099031 0.000108854 0.000093775 15 6 -0.000118760 0.000132987 0.000042796 16 1 -0.000008366 0.000012881 0.000003383 17 1 -0.000014297 0.000010013 0.000003203 18 1 -0.000009178 0.000013970 0.000002450 19 6 0.000481360 -0.000044014 0.000176470 20 1 0.000046467 0.000011283 0.000013375 21 1 0.000053591 -0.000016509 0.000023031 22 1 0.000038815 0.000002534 0.000014687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481360 RMS 0.000114614 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 = 0.013660126 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 9.56436 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028613 0.944289 0.700696 2 1 0 1.292583 1.329541 1.709372 3 6 0 1.578315 1.776422 -0.456059 4 1 0 2.593139 1.902279 -0.752391 5 6 0 0.371739 2.193023 -0.871086 6 1 0 -0.016393 2.808999 -1.647066 7 6 0 -0.394356 1.435555 0.212445 8 1 0 -0.901358 2.083861 0.960027 9 6 0 1.261845 -0.543456 0.675435 10 8 0 0.933350 -1.345400 1.517893 11 8 0 1.948360 -0.895885 -0.456199 12 6 0 -1.339571 0.374236 -0.288539 13 8 0 -1.269570 -0.347488 -1.251773 14 8 0 -2.414148 0.344486 0.572220 15 6 0 -3.428951 -0.665440 0.320943 16 1 0 -3.679861 -0.699326 -0.744504 17 1 0 -3.045605 -1.632018 0.663722 18 1 0 -4.269805 -0.320344 0.931365 19 6 0 2.119808 -2.320204 -0.701472 20 1 0 2.331810 -2.854135 0.230972 21 1 0 1.199608 -2.688751 -1.168173 22 1 0 2.966620 -2.347122 -1.394502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111543 0.000000 3 C 1.527318 2.229448 0.000000 4 H 2.340288 2.842490 1.064668 0.000000 5 C 2.112183 2.872685 1.342248 2.243488 0.000000 6 H 3.175085 3.894598 2.242277 2.903833 1.064058 7 C 1.582583 2.257829 2.110573 3.173935 1.527972 8 H 2.256250 2.438010 2.872037 3.895748 2.232861 9 C 1.506127 2.139647 2.600436 3.129320 3.266853 10 O 2.433015 2.705739 3.749432 4.296103 4.306165 11 O 2.360208 3.173683 2.697807 2.886726 3.492738 12 C 2.629038 3.439839 3.241643 4.244559 2.564357 13 O 3.280620 4.259746 3.640688 4.497928 3.048444 14 O 3.496981 4.000413 4.364352 5.408719 3.641619 15 C 4.754505 5.310421 5.624868 6.634063 4.902753 16 H 5.192282 5.904490 5.819016 6.791092 4.979675 17 H 4.820579 5.355754 5.852523 6.803827 5.353954 18 H 5.452132 5.853852 6.365681 7.407772 5.577614 19 C 3.716678 4.451642 4.139539 4.249234 4.842905 20 H 4.043141 4.557281 4.741500 4.864028 5.525415 21 H 4.089118 4.943236 4.537433 4.815844 4.960377 22 H 4.356502 5.094536 4.451032 4.313838 5.255501 6 7 8 9 10 6 H 0.000000 7 C 2.342432 0.000000 8 H 2.847090 1.111859 0.000000 9 C 4.273974 2.621801 3.415147 0.000000 10 O 5.308296 3.346745 3.929019 1.208619 0.000000 11 O 4.359425 3.372094 4.359527 1.369710 2.264806 12 C 3.086173 1.506922 2.161889 2.922117 3.374391 13 O 3.419081 2.467626 3.307431 3.187569 3.676919 14 O 4.092467 2.323668 2.337596 3.783123 3.867267 15 C 5.252650 3.692522 3.788907 4.705753 4.574353 16 H 5.152083 4.033362 4.286215 5.144023 5.178567 17 H 5.851368 4.079557 4.300390 4.442886 4.079686 18 H 5.876445 4.314990 4.138534 5.542060 5.335501 19 C 5.636154 4.611072 5.593193 2.405994 2.698797 20 H 6.411878 5.082692 5.947159 2.584881 2.426548 21 H 5.650952 4.632140 5.632150 2.829321 3.015035 22 H 5.962193 5.309151 6.335509 3.231735 3.690485 11 12 13 14 15 11 O 0.000000 12 C 3.528713 0.000000 13 O 3.359874 1.205656 0.000000 14 O 4.650554 1.377137 2.261822 0.000000 15 C 5.438063 2.412033 2.690252 1.453587 0.000000 16 H 5.639027 2.614841 2.488094 2.103648 1.095116 17 H 5.170668 2.800431 2.910918 2.076940 1.094863 18 H 6.397043 3.249135 3.710557 2.003608 1.094870 19 C 1.455416 4.404296 3.960092 5.411065 5.879822 20 H 2.110445 4.916433 4.631604 5.733389 6.163185 21 H 2.069276 4.074688 3.403725 5.028790 5.266385 22 H 2.005830 5.212699 4.686600 6.329725 6.831848 16 17 18 19 20 16 H 0.000000 17 H 1.804244 0.000000 18 H 1.816644 1.814052 0.000000 19 C 6.022064 5.386915 6.891498 0.000000 20 H 6.460259 5.531495 7.105770 1.095208 0.000000 21 H 5.286447 4.742822 6.319168 1.095630 1.807441 22 H 6.878477 6.394882 7.866596 1.094581 1.817200 21 22 21 H 0.000000 22 H 1.813910 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2750644 0.7608651 0.6016201 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0362018020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206261352901 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=1.51D-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=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015763 -0.000067154 -0.000099752 2 1 0.000010457 -0.000008014 -0.000013301 3 6 -0.000085428 -0.000050357 -0.000134415 4 1 -0.000012645 -0.000008397 -0.000019582 5 6 -0.000087515 0.000024340 0.000033885 6 1 -0.000011197 0.000005457 0.000011789 7 6 -0.000011371 -0.000003512 0.000066565 8 1 0.000007066 -0.000005451 0.000009889 9 6 -0.000016383 -0.000103197 -0.000108244 10 8 -0.000311108 -0.000108738 -0.000344952 11 8 0.000367210 -0.000057891 0.000108665 12 6 -0.000072164 0.000046011 0.000066715 13 8 -0.000140374 0.000086899 0.000067777 14 8 -0.000096202 0.000110718 0.000088592 15 6 -0.000117630 0.000133647 0.000047452 16 1 -0.000008885 0.000012868 0.000003881 17 1 -0.000014039 0.000010114 0.000003456 18 1 -0.000008713 0.000014070 0.000003298 19 6 0.000461057 -0.000030893 0.000161742 20 1 0.000043980 0.000010358 0.000012425 21 1 0.000050690 -0.000014254 0.000020354 22 1 0.000037430 0.000003378 0.000013761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461057 RMS 0.000110969 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 = 0.013778542 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 9.74153 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029110 0.942260 0.697787 2 1 0 1.296526 1.327006 1.705824 3 6 0 1.576155 1.774776 -0.459945 4 1 0 2.590182 1.899375 -0.759550 5 6 0 0.368819 2.193781 -0.870293 6 1 0 -0.021003 2.811586 -1.643965 7 6 0 -0.394802 1.435377 0.214363 8 1 0 -0.899498 2.082679 0.964302 9 6 0 1.261264 -0.545583 0.672007 10 8 0 0.925840 -1.348563 1.510753 11 8 0 1.957149 -0.896962 -0.454282 12 6 0 -1.341775 0.375559 -0.286514 13 8 0 -1.272735 -0.345734 -1.250159 14 8 0 -2.416335 0.347087 0.574213 15 6 0 -3.432570 -0.661318 0.322458 16 1 0 -3.683254 -0.694620 -0.743061 17 1 0 -3.050645 -1.628518 0.665100 18 1 0 -4.273061 -0.315152 0.932756 19 6 0 2.133908 -2.321133 -0.696789 20 1 0 2.348217 -2.851981 0.236861 21 1 0 1.215333 -2.694933 -1.162440 22 1 0 2.980781 -2.345876 -1.389838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111611 0.000000 3 C 1.527313 2.229180 0.000000 4 H 2.340267 2.842398 1.064678 0.000000 5 C 2.112147 2.871988 1.342240 2.243522 0.000000 6 H 3.175046 3.893706 2.242274 2.903895 1.064055 7 C 1.582526 2.257607 2.110581 3.173945 1.527996 8 H 2.256350 2.437913 2.872654 3.896554 2.233094 9 C 1.506067 2.139302 2.600873 3.129409 3.267914 10 O 2.432991 2.708159 3.749907 4.298071 4.304398 11 O 2.360351 3.169939 2.698773 2.883301 3.499792 12 C 2.628896 3.440246 3.240710 4.243355 2.563759 13 O 3.279011 4.258756 3.638293 4.494813 3.047644 14 O 3.498657 4.003264 4.364373 5.408673 3.640599 15 C 4.755936 5.313331 5.624414 6.633358 4.901510 16 H 5.192475 5.906117 5.817169 6.788600 4.977785 17 H 4.822279 5.358743 5.852813 6.804013 5.353517 18 H 5.454294 5.857868 6.365591 7.407574 5.576091 19 C 3.716874 4.447772 4.140490 4.245564 4.850782 20 H 4.043360 4.552784 4.742205 4.860738 5.532045 21 H 4.089534 4.940599 4.538942 4.812504 4.970056 22 H 4.356493 5.090177 4.451680 4.309523 5.263150 6 7 8 9 10 6 H 0.000000 7 C 2.342447 0.000000 8 H 2.847123 1.111812 0.000000 9 C 4.275338 2.622250 3.414981 0.000000 10 O 5.306184 3.342909 3.924779 1.208627 0.000000 11 O 4.368267 3.379137 4.364754 1.369762 2.264708 12 C 3.085666 1.506934 2.162037 2.922855 3.368210 13 O 3.419149 2.467377 3.307617 3.186819 3.669064 14 O 4.090438 2.323890 2.337786 3.785653 3.862962 15 C 5.250397 3.692676 3.789187 4.708255 4.569474 16 H 5.149484 4.033295 4.286931 5.145182 5.172143 17 H 5.850216 4.079721 4.299993 4.445825 4.075039 18 H 5.873328 4.315245 4.139024 5.545255 5.332035 19 C 5.646732 4.619084 5.599494 2.405761 2.697881 20 H 6.420802 5.089804 5.952117 2.586559 2.430273 21 H 5.664110 4.641937 5.641021 2.826129 3.007071 22 H 5.972830 5.316568 6.341186 3.232490 3.691997 11 12 13 14 15 11 O 0.000000 12 C 3.539824 0.000000 13 O 3.371858 1.205671 0.000000 14 O 4.661848 1.377077 2.261893 0.000000 15 C 5.450498 2.411926 2.690280 1.453615 0.000000 16 H 5.651414 2.614621 2.487865 2.103675 1.095118 17 H 5.183261 2.800381 2.911137 2.076927 1.094873 18 H 6.409204 3.249022 3.710528 2.003633 1.094861 19 C 1.455444 4.418240 3.976636 5.425824 5.897417 20 H 2.110145 4.930211 4.647989 5.748809 6.182543 21 H 2.069898 4.090717 3.422997 5.045678 5.286162 22 H 2.005602 5.225708 4.702390 6.343375 6.848413 16 17 18 19 20 16 H 0.000000 17 H 1.804238 0.000000 18 H 1.816655 1.814076 0.000000 19 C 6.040452 5.405003 6.908592 0.000000 20 H 6.480208 5.552294 7.124683 1.095185 0.000000 21 H 5.307851 4.761902 6.338428 1.095599 1.807245 22 H 6.895964 6.412135 7.882671 1.094587 1.817258 21 22 21 H 0.000000 22 H 1.813934 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779329 0.7590345 0.6001152 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9462524963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000340 0.000071 0.000176 Rot= 1.000000 0.000055 0.000004 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206306224710 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=1.12D-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 0.000013240 -0.000064792 -0.000092233 2 1 0.000009467 -0.000007689 -0.000012164 3 6 -0.000077921 -0.000049373 -0.000123572 4 1 -0.000011402 -0.000007887 -0.000017872 5 6 -0.000080324 0.000016965 0.000027334 6 1 -0.000010266 0.000004480 0.000010127 7 6 -0.000010841 -0.000005616 0.000059008 8 1 0.000006531 -0.000004839 0.000008809 9 6 -0.000016693 -0.000101703 -0.000102892 10 8 -0.000305007 -0.000106253 -0.000346854 11 8 0.000359199 -0.000044623 0.000114589 12 6 -0.000069079 0.000039916 0.000064467 13 8 -0.000133485 0.000066832 0.000073543 14 8 -0.000094071 0.000112798 0.000083100 15 6 -0.000116033 0.000133597 0.000051021 16 1 -0.000009280 0.000012768 0.000004284 17 1 -0.000013689 0.000010160 0.000003664 18 1 -0.000008277 0.000014049 0.000003978 19 6 0.000442048 -0.000020012 0.000148995 20 1 0.000041588 0.000009485 0.000011662 21 1 0.000048096 -0.000012325 0.000017924 22 1 0.000036198 0.000004062 0.000013082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442048 RMS 0.000107636 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 = 0.014088778 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.91870 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029544 0.940252 0.694992 2 1 0 1.300230 1.324460 1.702426 3 6 0 1.574089 1.773123 -0.463659 4 1 0 2.587360 1.896544 -0.766331 5 6 0 0.366054 2.194339 -0.869639 6 1 0 -0.025350 2.813808 -1.641175 7 6 0 -0.395233 1.435139 0.216130 8 1 0 -0.897685 2.081580 0.968255 9 6 0 1.260661 -0.547686 0.668592 10 8 0 0.918191 -1.351821 1.503379 11 8 0 1.966078 -0.897815 -0.452212 12 6 0 -1.343956 0.376748 -0.284488 13 8 0 -1.275844 -0.344367 -1.248351 14 8 0 -2.418558 0.349830 0.576146 15 6 0 -3.436263 -0.657060 0.324123 16 1 0 -3.686895 -0.689802 -0.741424 17 1 0 -3.055723 -1.624880 0.666588 18 1 0 -4.276283 -0.309793 0.934430 19 6 0 2.147908 -2.321778 -0.692307 20 1 0 2.364210 -2.849833 0.242439 21 1 0 1.230988 -2.700490 -1.157188 22 1 0 2.994965 -2.344342 -1.385214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111669 0.000000 3 C 1.527310 2.228950 0.000000 4 H 2.340246 2.842313 1.064688 0.000000 5 C 2.112113 2.871392 1.342233 2.243558 0.000000 6 H 3.175010 3.892940 2.242270 2.903959 1.064052 7 C 1.582470 2.257414 2.110587 3.173954 1.528018 8 H 2.256438 2.437841 2.873185 3.897251 2.233295 9 C 1.506012 2.138997 2.601227 3.129440 3.268819 10 O 2.433000 2.710729 3.750295 4.299952 4.302478 11 O 2.360438 3.166121 2.699574 2.879775 3.506528 12 C 2.628768 3.440597 3.239900 4.242310 2.563235 13 O 3.277445 4.257726 3.636155 4.492035 3.047012 14 O 3.500304 4.005970 4.364423 5.408677 3.639584 15 C 4.757350 5.316061 5.624057 6.632799 4.900323 16 H 5.192800 5.907713 5.815592 6.786463 4.976053 17 H 4.823911 5.361520 5.853123 6.804269 5.353035 18 H 5.456348 5.861578 6.365535 7.407436 5.574642 19 C 3.717013 4.443912 4.141227 4.241797 4.858164 20 H 4.043623 4.548442 4.742846 4.857520 5.538322 21 H 4.089763 4.937855 4.540035 4.808871 4.978971 22 H 4.356455 5.085838 4.452153 4.305144 5.270352 6 7 8 9 10 6 H 0.000000 7 C 2.342461 0.000000 8 H 2.847148 1.111772 0.000000 9 C 4.276504 2.622651 3.414864 0.000000 10 O 5.303862 3.339047 3.920715 1.208631 0.000000 11 O 4.376707 3.386022 4.369858 1.369819 2.264624 12 C 3.085220 1.506946 2.162170 2.923520 3.361804 13 O 3.419374 2.467149 3.307804 3.185886 3.660706 14 O 4.088416 2.324081 2.337898 3.788236 3.858661 15 C 5.248205 3.692807 3.789385 4.710808 4.564494 16 H 5.147013 4.033277 4.287570 5.146519 5.165678 17 H 5.849007 4.079808 4.299533 4.448767 4.070230 18 H 5.870354 4.315471 4.139412 5.548424 5.328422 19 C 5.656646 4.626797 5.605592 2.405547 2.697046 20 H 6.429216 5.096685 5.956979 2.588302 2.434128 21 H 5.676276 4.651239 5.649509 2.822928 2.999228 22 H 5.982836 5.323741 6.346678 3.233249 3.693516 11 12 13 14 15 11 O 0.000000 12 C 3.550911 0.000000 13 O 3.383815 1.205686 0.000000 14 O 4.673240 1.377021 2.261967 0.000000 15 C 5.463145 2.411828 2.690327 1.453639 0.000000 16 H 5.664188 2.614514 2.487864 2.103688 1.095117 17 H 5.196040 2.800216 2.911129 2.076930 1.094882 18 H 6.421496 3.248945 3.710574 2.003649 1.094853 19 C 1.455465 4.431869 3.992670 5.440503 5.915013 20 H 2.109839 4.943578 4.663669 5.764033 6.201646 21 H 2.070504 4.106256 3.441487 5.062419 5.305952 22 H 2.005378 5.238526 4.717886 6.357022 6.865089 16 17 18 19 20 16 H 0.000000 17 H 1.804231 0.000000 18 H 1.816665 1.814100 0.000000 19 C 6.058934 5.423102 6.925646 0.000000 20 H 6.499969 5.572799 7.143304 1.095162 0.000000 21 H 5.329287 4.781108 6.357699 1.095572 1.807056 22 H 6.913698 6.429491 7.898809 1.094594 1.817313 21 22 21 H 0.000000 22 H 1.813961 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2809336 0.7572091 0.5986274 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8599501450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000334 0.000082 0.000173 Rot= 1.000000 0.000053 0.000004 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206349554271 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 0.000011158 -0.000062618 -0.000085711 2 1 0.000008627 -0.000007404 -0.000011187 3 6 -0.000071566 -0.000048169 -0.000114130 4 1 -0.000010351 -0.000007414 -0.000016398 5 6 -0.000074222 0.000011096 0.000022120 6 1 -0.000009472 0.000003683 0.000008778 7 6 -0.000010390 -0.000007297 0.000052752 8 1 0.000006070 -0.000004339 0.000007902 9 6 -0.000016810 -0.000100283 -0.000098221 10 8 -0.000297730 -0.000103491 -0.000347816 11 8 0.000350319 -0.000033673 0.000119120 12 6 -0.000066170 0.000034634 0.000062494 13 8 -0.000126466 0.000049178 0.000078927 14 8 -0.000092390 0.000114777 0.000077544 15 6 -0.000114192 0.000133050 0.000053546 16 1 -0.000009563 0.000012616 0.000004593 17 1 -0.000013300 0.000010168 0.000003822 18 1 -0.000007882 0.000013952 0.000004495 19 6 0.000424186 -0.000011067 0.000137988 20 1 0.000039291 0.000008667 0.000011039 21 1 0.000045777 -0.000010666 0.000015734 22 1 0.000035079 0.000004603 0.000012607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424186 RMS 0.000104539 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 = 0.014544980 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09588 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029923 0.938265 0.692298 2 1 0 1.303729 1.321901 1.699160 3 6 0 1.572105 1.771470 -0.467221 4 1 0 2.584654 1.893786 -0.772778 5 6 0 0.363420 2.194730 -0.869099 6 1 0 -0.029473 2.815724 -1.638646 7 6 0 -0.395652 1.434847 0.217772 8 1 0 -0.895913 2.080550 0.971937 9 6 0 1.260043 -0.549765 0.665183 10 8 0 0.910444 -1.355160 1.495790 11 8 0 1.975110 -0.898474 -0.450007 12 6 0 -1.346112 0.377815 -0.282458 13 8 0 -1.278886 -0.343362 -1.246354 14 8 0 -2.420822 0.352709 0.578011 15 6 0 -3.440018 -0.652683 0.325913 16 1 0 -3.690751 -0.684892 -0.739625 17 1 0 -3.060822 -1.621113 0.668171 18 1 0 -4.279474 -0.304293 0.936341 19 6 0 2.161796 -2.322178 -0.688002 20 1 0 2.379765 -2.847705 0.247754 21 1 0 1.246577 -2.705486 -1.152410 22 1 0 3.009183 -2.342563 -1.380582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111718 0.000000 3 C 1.527310 2.228753 0.000000 4 H 2.340226 2.842234 1.064698 0.000000 5 C 2.112082 2.870881 1.342227 2.243597 0.000000 6 H 3.174976 3.892284 2.242266 2.904025 1.064050 7 C 1.582414 2.257247 2.110592 3.173963 1.528038 8 H 2.256515 2.437791 2.873642 3.897853 2.233466 9 C 1.505963 2.138727 2.601510 3.129420 3.269588 10 O 2.433037 2.713428 3.750602 4.301747 4.300424 11 O 2.360476 3.162236 2.700242 2.876184 3.512989 12 C 2.628649 3.440896 3.239197 4.241403 2.562777 13 O 3.275902 4.256648 3.634241 4.489549 3.046539 14 O 3.501939 4.008564 4.364499 5.408728 3.638567 15 C 4.758753 5.318639 5.623785 6.632368 4.899179 16 H 5.193246 5.909291 5.814255 6.784643 4.974464 17 H 4.825473 5.364100 5.853438 6.804575 5.352503 18 H 5.458315 5.865028 6.365513 7.407354 5.573257 19 C 3.717102 4.440060 4.141791 4.237965 4.865121 20 H 4.043916 4.544233 4.743446 4.854400 5.544290 21 H 4.089842 4.935034 4.540769 4.804984 4.987218 22 H 4.356389 5.081504 4.452492 4.300732 5.277187 6 7 8 9 10 6 H 0.000000 7 C 2.342476 0.000000 8 H 2.847163 1.111736 0.000000 9 C 4.277499 2.623012 3.414792 0.000000 10 O 5.301358 3.335170 3.916816 1.208630 0.000000 11 O 4.384801 3.392761 4.374846 1.369879 2.264553 12 C 3.084830 1.506957 2.162288 2.924119 3.355207 13 O 3.419758 2.466940 3.307994 3.184766 3.651883 14 O 4.086386 2.324243 2.337938 3.790887 3.854410 15 C 5.246061 3.692918 3.789509 4.713414 4.559453 16 H 5.144658 4.033309 4.288150 5.148019 5.159199 17 H 5.847735 4.079814 4.299001 4.451703 4.065297 18 H 5.867501 4.315672 4.139713 5.551579 5.324712 19 C 5.665988 4.634243 5.611505 2.405351 2.696284 20 H 6.437185 5.103341 5.961728 2.590087 2.438070 21 H 5.687573 4.660115 5.657672 2.819744 2.991542 22 H 5.992324 5.330710 6.352011 3.234002 3.695021 11 12 13 14 15 11 O 0.000000 12 C 3.561952 0.000000 13 O 3.395704 1.205699 0.000000 14 O 4.684709 1.376968 2.262043 0.000000 15 C 5.475955 2.411739 2.690389 1.453660 0.000000 16 H 5.677277 2.614513 2.488073 2.103687 1.095114 17 H 5.208948 2.799936 2.910902 2.076946 1.094892 18 H 6.433882 3.248901 3.710689 2.003657 1.094844 19 C 1.455482 4.445205 4.008212 5.455107 5.932584 20 H 2.109530 4.956537 4.678655 5.779044 6.220458 21 H 2.071093 4.121358 3.459251 5.079048 5.325750 22 H 2.005161 5.251183 4.733113 6.370678 6.881862 16 17 18 19 20 16 H 0.000000 17 H 1.804220 0.000000 18 H 1.816677 1.814124 0.000000 19 C 6.077472 5.441179 6.942644 0.000000 20 H 6.519496 5.592965 7.161603 1.095138 0.000000 21 H 5.350737 4.800423 6.376978 1.095548 1.806876 22 H 6.931653 6.446925 7.914999 1.094600 1.817364 21 22 21 H 0.000000 22 H 1.813990 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2840529 0.7553915 0.5971552 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7770154149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000328 0.000092 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206391462972 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 0.000009471 -0.000060614 -0.000080053 2 1 0.000007915 -0.000007150 -0.000010353 3 6 -0.000066229 -0.000046805 -0.000105933 4 1 -0.000009471 -0.000006976 -0.000015130 5 6 -0.000069073 0.000006441 0.000018028 6 1 -0.000008800 0.000003033 0.000007693 7 6 -0.000009991 -0.000008676 0.000047612 8 1 0.000005674 -0.000003937 0.000007144 9 6 -0.000016697 -0.000098876 -0.000094104 10 8 -0.000289386 -0.000100505 -0.000347788 11 8 0.000340853 -0.000024708 0.000122482 12 6 -0.000063449 0.000030024 0.000060726 13 8 -0.000119574 0.000033843 0.000083776 14 8 -0.000090984 0.000116435 0.000072103 15 6 -0.000112246 0.000132169 0.000055110 16 1 -0.000009750 0.000012434 0.000004813 17 1 -0.000012914 0.000010145 0.000003927 18 1 -0.000007530 0.000013811 0.000004861 19 6 0.000407346 -0.000003785 0.000128486 20 1 0.000037089 0.000007907 0.000010520 21 1 0.000043704 -0.000009227 0.000013778 22 1 0.000034041 0.000005018 0.000012302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407346 RMS 0.000101613 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 = 0.015099036 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27307 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030258 0.936294 0.689691 2 1 0 1.307052 1.319331 1.696009 3 6 0 1.570188 1.769822 -0.470648 4 1 0 2.582045 1.891100 -0.778935 5 6 0 0.360894 2.194980 -0.868650 6 1 0 -0.033413 2.817383 -1.636331 7 6 0 -0.396061 1.434507 0.219309 8 1 0 -0.894179 2.079571 0.975391 9 6 0 1.259418 -0.551824 0.661776 10 8 0 0.902641 -1.358566 1.488005 11 8 0 1.984216 -0.898965 -0.447684 12 6 0 -1.348243 0.378773 -0.280421 13 8 0 -1.281854 -0.342689 -1.244176 14 8 0 -2.423131 0.355720 0.579804 15 6 0 -3.443830 -0.648198 0.327800 16 1 0 -3.694791 -0.679905 -0.737696 17 1 0 -3.065935 -1.617229 0.669831 18 1 0 -4.282645 -0.298669 0.938444 19 6 0 2.175568 -2.322368 -0.683846 20 1 0 2.394868 -2.845612 0.252848 21 1 0 1.262104 -2.709978 -1.148089 22 1 0 3.023443 -2.340580 -1.375899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111760 0.000000 3 C 1.527312 2.228584 0.000000 4 H 2.340205 2.842160 1.064709 0.000000 5 C 2.112053 2.870445 1.342221 2.243637 0.000000 6 H 3.174944 3.891722 2.242261 2.904092 1.064047 7 C 1.582359 2.257101 2.110596 3.173970 1.528056 8 H 2.256583 2.437760 2.874036 3.898374 2.233611 9 C 1.505918 2.138487 2.601731 3.129356 3.270243 10 O 2.433099 2.716237 3.750833 4.303457 4.298255 11 O 2.360473 3.158292 2.700809 2.872558 3.519216 12 C 2.628537 3.441150 3.238586 4.240615 2.562376 13 O 3.274369 4.255518 3.632518 4.487313 3.046211 14 O 3.503574 4.011075 4.364600 5.408822 3.637539 15 C 4.760151 5.321095 5.623586 6.632049 4.898069 16 H 5.193805 5.910863 5.813130 6.783100 4.972997 17 H 4.826973 5.366511 5.853754 6.804923 5.351917 18 H 5.460215 5.868266 6.365521 7.407325 5.571924 19 C 3.717151 4.436214 4.142216 4.234096 4.871717 20 H 4.044230 4.540132 4.744024 4.851396 5.549988 21 H 4.089803 4.932164 4.541195 4.800879 4.994886 22 H 4.356300 5.077161 4.452733 4.296313 5.283727 6 7 8 9 10 6 H 0.000000 7 C 2.342490 0.000000 8 H 2.847170 1.111706 0.000000 9 C 4.278348 2.623338 3.414759 0.000000 10 O 5.298699 3.331287 3.913071 1.208625 0.000000 11 O 4.392602 3.399366 4.379724 1.369942 2.264492 12 C 3.084491 1.506969 2.162395 2.924661 3.348455 13 O 3.420298 2.466748 3.308189 3.183466 3.642641 14 O 4.084334 2.324381 2.337915 3.793616 3.850242 15 C 5.243949 3.693010 3.789567 4.716076 4.554395 16 H 5.142398 4.033388 4.288683 5.149671 5.152738 17 H 5.846396 4.079741 4.298397 4.454642 4.060285 18 H 5.864744 4.315853 4.139939 5.554737 5.320958 19 C 5.674844 4.641452 5.617249 2.405172 2.695588 20 H 6.444769 5.109777 5.966349 2.591896 2.442060 21 H 5.698111 4.668624 5.665555 2.816602 2.984044 22 H 6.001397 5.337507 6.357206 3.234741 3.696498 11 12 13 14 15 11 O 0.000000 12 C 3.572936 0.000000 13 O 3.407500 1.205711 0.000000 14 O 4.696240 1.376918 2.262121 0.000000 15 C 5.488893 2.411657 2.690463 1.453680 0.000000 16 H 5.690625 2.614611 2.488474 2.103674 1.095111 17 H 5.221951 2.799548 2.910468 2.076976 1.094902 18 H 6.446337 3.248889 3.710865 2.003657 1.094837 19 C 1.455494 4.458268 4.023290 5.469644 5.950119 20 H 2.109221 4.969095 4.692971 5.793836 6.238961 21 H 2.071662 4.136078 3.476350 5.095594 5.345559 22 H 2.004951 5.263705 4.748105 6.384354 6.898723 16 17 18 19 20 16 H 0.000000 17 H 1.804208 0.000000 18 H 1.816689 1.814149 0.000000 19 C 6.096040 5.459215 6.959577 0.000000 20 H 6.538762 5.612768 7.179564 1.095113 0.000000 21 H 5.372190 4.819840 6.396270 1.095528 1.806703 22 H 6.949807 6.464424 7.931237 1.094605 1.817411 21 22 21 H 0.000000 22 H 1.814021 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2872791 0.7535823 0.5956967 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6971023209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206432044055 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=1.51D-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=1.78D-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=7.88D-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 0.000008130 -0.000058755 -0.000075139 2 1 0.000007313 -0.000006920 -0.000009644 3 6 -0.000061772 -0.000045336 -0.000098820 4 1 -0.000008739 -0.000006571 -0.000014039 5 6 -0.000064742 0.000002765 0.000014863 6 1 -0.000008234 0.000002500 0.000006825 7 6 -0.000009623 -0.000009830 0.000043413 8 1 0.000005336 -0.000003624 0.000006514 9 6 -0.000016342 -0.000097452 -0.000090434 10 8 -0.000280085 -0.000097347 -0.000346745 11 8 0.000330988 -0.000017428 0.000124849 12 6 -0.000060910 0.000025981 0.000059107 13 8 -0.000112997 0.000020688 0.000087987 14 8 -0.000089718 0.000117638 0.000066889 15 6 -0.000110284 0.000131061 0.000055815 16 1 -0.000009857 0.000012238 0.000004951 17 1 -0.000012551 0.000010101 0.000003979 18 1 -0.000007221 0.000013647 0.000005092 19 6 0.000391421 0.000002086 0.000120287 20 1 0.000034985 0.000007209 0.000010071 21 1 0.000041855 -0.000007975 0.000012043 22 1 0.000033052 0.000005326 0.000012133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391421 RMS 0.000098802 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 = 0.015712023 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.45025 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030556 0.934336 0.687157 2 1 0 1.310230 1.316747 1.692957 3 6 0 1.568325 1.768183 -0.473960 4 1 0 2.579515 1.888485 -0.784845 5 6 0 0.358454 2.195114 -0.868274 6 1 0 -0.037206 2.818828 -1.634189 7 6 0 -0.396462 1.434122 0.220763 8 1 0 -0.892478 2.078630 0.978661 9 6 0 1.258797 -0.553865 0.658366 10 8 0 0.894818 -1.362026 1.480042 11 8 0 1.993371 -0.899314 -0.445256 12 6 0 -1.350350 0.379632 -0.278372 13 8 0 -1.284747 -0.342317 -1.241831 14 8 0 -2.425486 0.358852 0.581525 15 6 0 -3.447696 -0.643612 0.329758 16 1 0 -3.698991 -0.674846 -0.735667 17 1 0 -3.071069 -1.613233 0.671549 18 1 0 -4.285807 -0.292931 0.940695 19 6 0 2.189226 -2.322378 -0.679817 20 1 0 2.409518 -2.843562 0.257763 21 1 0 1.277578 -2.714024 -1.144203 22 1 0 3.037754 -2.338427 -1.371131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111795 0.000000 3 C 1.527315 2.228438 0.000000 4 H 2.340185 2.842090 1.064719 0.000000 5 C 2.112025 2.870072 1.342215 2.243678 0.000000 6 H 3.174913 3.891238 2.242257 2.904161 1.064045 7 C 1.582305 2.256973 2.110599 3.173977 1.528074 8 H 2.256644 2.437746 2.874376 3.898826 2.233734 9 C 1.505877 2.138273 2.601900 3.129254 3.270801 10 O 2.433181 2.719140 3.750993 4.305083 4.295989 11 O 2.360433 3.154292 2.701302 2.868921 3.525249 12 C 2.628432 3.441367 3.238054 4.239928 2.562025 13 O 3.272838 4.254336 3.630958 4.485290 3.046016 14 O 3.505220 4.013529 4.364721 5.408953 3.636496 15 C 4.761554 5.323455 5.623450 6.631827 4.896982 16 H 5.194469 5.912440 5.812186 6.781793 4.971631 17 H 4.828424 5.368783 5.854071 6.805308 5.351280 18 H 5.462068 5.871336 6.365556 7.407342 5.570629 19 C 3.717166 4.432372 4.142534 4.230216 4.878010 20 H 4.044556 4.536120 4.744599 4.848526 5.555455 21 H 4.089673 4.929265 4.541359 4.796589 5.002056 22 H 4.356188 5.072797 4.452908 4.291911 5.290039 6 7 8 9 10 6 H 0.000000 7 C 2.342504 0.000000 8 H 2.847168 1.111679 0.000000 9 C 4.279076 2.623637 3.414763 0.000000 10 O 5.295908 3.327406 3.909466 1.208617 0.000000 11 O 4.400157 3.405849 4.384497 1.370006 2.264441 12 C 3.084195 1.506980 2.162492 2.925157 3.341582 13 O 3.420985 2.466570 3.308390 3.181999 3.633030 14 O 4.082248 2.324499 2.337834 3.796432 3.846189 15 C 5.241853 3.693087 3.789567 4.718804 4.549363 16 H 5.140210 4.033510 4.289180 5.151468 5.146325 17 H 5.844991 4.079596 4.297724 4.457597 4.055247 18 H 5.862055 4.316019 4.140100 5.557916 5.317211 19 C 5.683293 4.648454 5.622839 2.405009 2.694951 20 H 6.452023 5.116002 5.970833 2.593714 2.446065 21 H 5.707993 4.676821 5.673202 2.813519 2.976754 22 H 6.010146 5.344165 6.362282 3.235461 3.697935 11 12 13 14 15 11 O 0.000000 12 C 3.583856 0.000000 13 O 3.419186 1.205723 0.000000 14 O 4.707819 1.376871 2.262201 0.000000 15 C 5.501931 2.411579 2.690543 1.453697 0.000000 16 H 5.704184 2.614796 2.489046 2.103649 1.095106 17 H 5.235025 2.799060 2.909846 2.077017 1.094913 18 H 6.458842 3.248904 3.711095 2.003651 1.094829 19 C 1.455503 4.471086 4.037943 5.484117 5.967611 20 H 2.108913 4.981267 4.706655 5.808403 6.257149 21 H 2.072211 4.150466 3.492854 5.112082 5.365387 22 H 2.004751 5.276118 4.762897 6.398060 6.915670 16 17 18 19 20 16 H 0.000000 17 H 1.804194 0.000000 18 H 1.816701 1.814174 0.000000 19 C 6.114620 5.477205 6.976444 0.000000 20 H 6.557752 5.632207 7.197186 1.095088 0.000000 21 H 5.393643 4.839362 6.415586 1.095510 1.806537 22 H 6.968145 6.481988 7.947524 1.094611 1.817453 21 22 21 H 0.000000 22 H 1.814053 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2906021 0.7517806 0.5942498 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6198242512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000316 0.000109 0.000164 Rot= 1.000000 0.000049 0.000002 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206471367591 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=1.09D-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 0.000007074 -0.000057003 -0.000070857 2 1 0.000006801 -0.000006708 -0.000009041 3 6 -0.000058053 -0.000043804 -0.000092628 4 1 -0.000008136 -0.000006192 -0.000013100 5 6 -0.000061095 -0.000000134 0.000012460 6 1 -0.000007758 0.000002065 0.000006135 7 6 -0.000009294 -0.000010842 0.000039993 8 1 0.000005045 -0.000003384 0.000005987 9 6 -0.000015753 -0.000095995 -0.000087135 10 8 -0.000269943 -0.000094073 -0.000344684 11 8 0.000320844 -0.000011576 0.000126362 12 6 -0.000058545 0.000022425 0.000057600 13 8 -0.000106852 0.000009554 0.000091489 14 8 -0.000088497 0.000118322 0.000061971 15 6 -0.000108355 0.000129788 0.000055778 16 1 -0.000009894 0.000012041 0.000005013 17 1 -0.000012225 0.000010041 0.000003984 18 1 -0.000006953 0.000013472 0.000005205 19 6 0.000376313 0.000006761 0.000113203 20 1 0.000032976 0.000006573 0.000009669 21 1 0.000040208 -0.000006875 0.000010517 22 1 0.000032091 0.000005544 0.000012078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376313 RMS 0.000096066 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 = 0.016353050 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.62744 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030826 0.932388 0.684687 2 1 0 1.313287 1.314149 1.689987 3 6 0 1.566504 1.766557 -0.477172 4 1 0 2.577044 1.885940 -0.790548 5 6 0 0.356081 2.195152 -0.867952 6 1 0 -0.040885 2.820096 -1.632184 7 6 0 -0.396856 1.433694 0.222153 8 1 0 -0.890804 2.077710 0.981782 9 6 0 1.258187 -0.555891 0.654951 10 8 0 0.887009 -1.365530 1.471921 11 8 0 2.002558 -0.899543 -0.442735 12 6 0 -1.352434 0.380402 -0.276311 13 8 0 -1.287569 -0.342215 -1.239332 14 8 0 -2.427888 0.362094 0.583176 15 6 0 -3.451616 -0.638932 0.331766 16 1 0 -3.703327 -0.669717 -0.733568 17 1 0 -3.076233 -1.609134 0.673310 18 1 0 -4.288972 -0.287082 0.943053 19 6 0 2.202771 -2.322237 -0.675892 20 1 0 2.423721 -2.841565 0.262535 21 1 0 1.293010 -2.717673 -1.140727 22 1 0 3.052125 -2.336135 -1.366246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111825 0.000000 3 C 1.527320 2.228312 0.000000 4 H 2.340165 2.842021 1.064729 0.000000 5 C 2.111999 2.869750 1.342210 2.243721 0.000000 6 H 3.174885 3.890820 2.242252 2.904230 1.064043 7 C 1.582252 2.256861 2.110601 3.173984 1.528090 8 H 2.256699 2.437745 2.874671 3.899219 2.233838 9 C 1.505840 2.138081 2.602024 3.129120 3.271279 10 O 2.433280 2.722122 3.751087 4.306628 4.293640 11 O 2.360363 3.150243 2.701743 2.865296 3.531123 12 C 2.628333 3.441553 3.237588 4.239326 2.561714 13 O 3.271302 4.253106 3.629538 4.483449 3.045938 14 O 3.506885 4.015947 4.364862 5.409119 3.635430 15 C 4.762970 5.325748 5.623370 6.631690 4.895907 16 H 5.195227 5.914031 5.811393 6.780685 4.970344 17 H 4.829845 5.370951 5.854393 6.805731 5.350594 18 H 5.463891 5.874279 6.365616 7.407400 5.569357 19 C 3.717152 4.428529 4.142773 4.226344 4.884051 20 H 4.044884 4.532178 4.745184 4.845802 5.560724 21 H 4.089477 4.926352 4.541302 4.792141 5.008801 22 H 4.356056 5.068401 4.453045 4.287546 5.296179 6 7 8 9 10 6 H 0.000000 7 C 2.342517 0.000000 8 H 2.847160 1.111656 0.000000 9 C 4.279704 2.623916 3.414797 0.000000 10 O 5.293007 3.323535 3.905990 1.208606 0.000000 11 O 4.407512 3.412222 4.389172 1.370072 2.264399 12 C 3.083935 1.506990 2.162581 2.925618 3.334621 13 O 3.421807 2.466407 3.308596 3.180384 3.623101 14 O 4.080119 2.324598 2.337702 3.799342 3.842277 15 C 5.239757 3.693149 3.789514 4.721609 4.544399 16 H 5.138072 4.033669 4.289646 5.153403 5.139992 17 H 5.843519 4.079388 4.296984 4.460590 4.050236 18 H 5.859406 4.316171 4.140203 5.561136 5.313523 19 C 5.691404 4.655273 5.628288 2.404861 2.694368 20 H 6.458997 5.122023 5.975170 2.595527 2.450056 21 H 5.717314 4.684755 5.680650 2.810511 2.969690 22 H 6.018650 5.350709 6.367256 3.236157 3.699323 11 12 13 14 15 11 O 0.000000 12 C 3.594708 0.000000 13 O 3.430761 1.205733 0.000000 14 O 4.719435 1.376827 2.262281 0.000000 15 C 5.515051 2.411506 2.690630 1.453712 0.000000 16 H 5.717913 2.615058 2.489767 2.103614 1.095099 17 H 5.248161 2.798485 2.909055 2.077069 1.094923 18 H 6.471388 3.248944 3.711369 2.003640 1.094822 19 C 1.455509 4.483682 4.052213 5.498535 5.985063 20 H 2.108609 4.993072 4.719749 5.822744 6.275027 21 H 2.072740 4.164571 3.508833 5.128536 5.385246 22 H 2.004560 5.288447 4.777528 6.411804 6.932704 16 17 18 19 20 16 H 0.000000 17 H 1.804178 0.000000 18 H 1.816714 1.814199 0.000000 19 C 6.133201 5.495157 6.993251 0.000000 20 H 6.576463 5.651293 7.214480 1.095064 0.000000 21 H 5.415098 4.858999 6.434938 1.095494 1.806378 22 H 6.986656 6.499622 7.963867 1.094616 1.817492 21 22 21 H 0.000000 22 H 1.814088 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2940133 0.7499842 0.5928123 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5447732244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206509484897 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= 64 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 0.000006254 -0.000055364 -0.000067105 2 1 0.000006364 -0.000006509 -0.000008529 3 6 -0.000054954 -0.000042244 -0.000087216 4 1 -0.000007637 -0.000005841 -0.000012287 5 6 -0.000058022 -0.000002405 0.000010673 6 1 -0.000007356 0.000001706 0.000005592 7 6 -0.000008978 -0.000011733 0.000037213 8 1 0.000004793 -0.000003206 0.000005547 9 6 -0.000014944 -0.000094482 -0.000084117 10 8 -0.000259080 -0.000090724 -0.000341628 11 8 0.000310503 -0.000006919 0.000127128 12 6 -0.000056353 0.000019287 0.000056155 13 8 -0.000101206 0.000000260 0.000094243 14 8 -0.000087248 0.000118455 0.000057390 15 6 -0.000106479 0.000128393 0.000055111 16 1 -0.000009874 0.000011845 0.000005008 17 1 -0.000011937 0.000009968 0.000003944 18 1 -0.000006721 0.000013294 0.000005219 19 6 0.000361932 0.000010434 0.000107066 20 1 0.000031065 0.000006001 0.000009294 21 1 0.000038739 -0.000005905 0.000009188 22 1 0.000031139 0.000005687 0.000012110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361932 RMS 0.000093370 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 = 0.017001186 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80464 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031074 0.930447 0.682267 2 1 0 1.316249 1.311538 1.687085 3 6 0 1.564714 1.764945 -0.480302 4 1 0 2.574618 1.883461 -0.796080 5 6 0 0.353756 2.195109 -0.867670 6 1 0 -0.044480 2.821218 -1.630282 7 6 0 -0.397244 1.433223 0.223493 8 1 0 -0.889154 2.076798 0.984788 9 6 0 1.257599 -0.557905 0.651527 10 8 0 0.879244 -1.369071 1.463657 11 8 0 2.011761 -0.899671 -0.440131 12 6 0 -1.354499 0.381091 -0.274236 13 8 0 -1.290328 -0.342352 -1.236694 14 8 0 -2.430335 0.365436 0.584761 15 6 0 -3.455591 -0.634159 0.333802 16 1 0 -3.707782 -0.664515 -0.731424 17 1 0 -3.081442 -1.604938 0.675095 18 1 0 -4.292150 -0.281121 0.945484 19 6 0 2.216212 -2.321969 -0.672048 20 1 0 2.437491 -2.839623 0.267198 21 1 0 1.308411 -2.720973 -1.137635 22 1 0 3.066563 -2.333729 -1.361220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111851 0.000000 3 C 1.527326 2.228201 0.000000 4 H 2.340144 2.841953 1.064739 0.000000 5 C 2.111974 2.869471 1.342205 2.243764 0.000000 6 H 3.174857 3.890455 2.242248 2.904300 1.064041 7 C 1.582198 2.256761 2.110603 3.173990 1.528106 8 H 2.256748 2.437754 2.874927 3.899563 2.233926 9 C 1.505806 2.137906 2.602112 3.128957 3.271693 10 O 2.433394 2.725171 3.751119 4.308093 4.291223 11 O 2.360267 3.146146 2.702155 2.861700 3.536867 12 C 2.628241 3.441715 3.237177 4.238797 2.561437 13 O 3.269761 4.251833 3.628235 4.481762 3.045964 14 O 3.508575 4.018348 4.365020 5.409314 3.634340 15 C 4.764408 5.327998 5.623337 6.631626 4.894835 16 H 5.196073 5.915645 5.810727 6.779743 4.969115 17 H 4.831254 5.373048 5.854726 6.806196 5.349866 18 H 5.465701 5.877131 6.365697 7.407494 5.568095 19 C 3.717114 4.424683 4.142955 4.222497 4.889887 20 H 4.045210 4.528289 4.745791 4.843230 5.565824 21 H 4.089233 4.923439 4.541061 4.787562 5.015187 22 H 4.355905 5.063965 4.453167 4.283233 5.302196 6 7 8 9 10 6 H 0.000000 7 C 2.342531 0.000000 8 H 2.847144 1.111636 0.000000 9 C 4.280250 2.624178 3.414860 0.000000 10 O 5.290014 3.319681 3.902634 1.208593 0.000000 11 O 4.414703 3.418494 4.393753 1.370140 2.264364 12 C 3.083704 1.507001 2.162662 2.926056 3.327604 13 O 3.422751 2.466255 3.308808 3.178643 3.612906 14 O 4.077939 2.324682 2.337524 3.802351 3.838526 15 C 5.237645 3.693199 3.789415 4.724502 4.539544 16 H 5.135957 4.033860 4.290086 5.155475 5.133769 17 H 5.841982 4.079128 4.296186 4.463643 4.045305 18 H 5.856772 4.316311 4.140254 5.564416 5.309939 19 C 5.699238 4.661933 5.633609 2.404727 2.693832 20 H 6.465735 5.127850 5.979355 2.597324 2.454011 21 H 5.726159 4.692470 5.687932 2.807587 2.962861 22 H 6.026979 5.357164 6.372142 3.236828 3.700657 11 12 13 14 15 11 O 0.000000 12 C 3.605494 0.000000 13 O 3.442225 1.205742 0.000000 14 O 4.731080 1.376787 2.262361 0.000000 15 C 5.528238 2.411437 2.690720 1.453726 0.000000 16 H 5.731782 2.615387 2.490616 2.103571 1.095092 17 H 5.261355 2.797834 2.908118 2.077131 1.094934 18 H 6.483967 3.249005 3.711682 2.003624 1.094815 19 C 1.455513 4.496084 4.066145 5.512904 6.002482 20 H 2.108311 5.004532 4.732303 5.836863 6.292608 21 H 2.073247 4.178439 3.524358 5.144977 5.405149 22 H 2.004379 5.300715 4.792035 6.425591 6.949830 16 17 18 19 20 16 H 0.000000 17 H 1.804160 0.000000 18 H 1.816726 1.814225 0.000000 19 C 6.151779 5.513081 7.010010 0.000000 20 H 6.594900 5.670048 7.231463 1.095039 0.000000 21 H 5.436563 4.878764 6.454343 1.095481 1.806226 22 H 7.005331 6.517337 7.980272 1.094620 1.817527 21 22 21 H 0.000000 22 H 1.814124 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2975055 0.7481907 0.5913819 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4715383352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206546432334 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=1.50D-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=8.38D-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 0.000005622 -0.000053808 -0.000063793 2 1 0.000005985 -0.000006321 -0.000008090 3 6 -0.000052360 -0.000040679 -0.000082452 4 1 -0.000007226 -0.000005513 -0.000011578 5 6 -0.000055408 -0.000004179 0.000009380 6 1 -0.000007015 0.000001410 0.000005164 7 6 -0.000008684 -0.000012540 0.000034944 8 1 0.000004575 -0.000003080 0.000005177 9 6 -0.000013952 -0.000092920 -0.000081318 10 8 -0.000247608 -0.000087333 -0.000337616 11 8 0.000300013 -0.000003261 0.000127240 12 6 -0.000054314 0.000016524 0.000054750 13 8 -0.000096096 -0.000007373 0.000096230 14 8 -0.000085925 0.000118041 0.000053160 15 6 -0.000104647 0.000126891 0.000053924 16 1 -0.000009806 0.000011656 0.000004948 17 1 -0.000011690 0.000009884 0.000003866 18 1 -0.000006517 0.000013116 0.000005153 19 6 0.000348194 0.000013268 0.000101729 20 1 0.000029249 0.000005491 0.000008934 21 1 0.000037427 -0.000005044 0.000008040 22 1 0.000030182 0.000005770 0.000012210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348194 RMS 0.000090689 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 = 0.017648558 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98183 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031306 0.928509 0.679890 2 1 0 1.319133 1.308914 1.684237 3 6 0 1.562944 1.763346 -0.483362 4 1 0 2.572223 1.881044 -0.801472 5 6 0 0.351466 2.194999 -0.867416 6 1 0 -0.048017 2.822221 -1.628457 7 6 0 -0.397628 1.432711 0.224797 8 1 0 -0.887522 2.075881 0.987706 9 6 0 1.257038 -0.559909 0.648093 10 8 0 0.871551 -1.372640 1.455266 11 8 0 2.020969 -0.899716 -0.437454 12 6 0 -1.356548 0.381709 -0.272145 13 8 0 -1.293033 -0.342697 -1.233933 14 8 0 -2.432826 0.368865 0.586285 15 6 0 -3.459624 -0.629294 0.335849 16 1 0 -3.712339 -0.659236 -0.729256 17 1 0 -3.086710 -1.600648 0.676892 18 1 0 -4.295352 -0.275047 0.947954 19 6 0 2.229556 -2.321594 -0.668266 20 1 0 2.450845 -2.837739 0.271780 21 1 0 1.323795 -2.723967 -1.134898 22 1 0 3.081077 -2.331230 -1.356032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111874 0.000000 3 C 1.527333 2.228102 0.000000 4 H 2.340124 2.841886 1.064749 0.000000 5 C 2.111950 2.869226 1.342200 2.243809 0.000000 6 H 3.174831 3.890134 2.242243 2.904372 1.064039 7 C 1.582144 2.256670 2.110604 3.173995 1.528121 8 H 2.256792 2.437769 2.875153 3.899866 2.234000 9 C 1.505774 2.137744 2.602169 3.128770 3.272055 10 O 2.433520 2.728276 3.751095 4.309479 4.288751 11 O 2.360148 3.142005 2.702553 2.858149 3.542509 12 C 2.628157 3.441861 3.236814 4.238329 2.561187 13 O 3.268216 4.250523 3.627034 4.480206 3.046081 14 O 3.510295 4.020744 4.365191 5.409535 3.633220 15 C 4.765875 5.330227 5.623346 6.631626 4.893759 16 H 5.196999 5.917286 5.810161 6.778935 4.967923 17 H 4.832671 5.375105 5.855077 6.806707 5.349101 18 H 5.467513 5.879922 6.365795 7.407618 5.566832 19 C 3.717056 4.420829 4.143102 4.218688 4.895559 20 H 4.045525 4.524438 4.746429 4.840817 5.570782 21 H 4.088959 4.920536 4.540668 4.782872 5.021274 22 H 4.355737 5.059479 4.453295 4.278986 5.308132 6 7 8 9 10 6 H 0.000000 7 C 2.342545 0.000000 8 H 2.847122 1.111618 0.000000 9 C 4.280731 2.624430 3.414947 0.000000 10 O 5.286948 3.315850 3.899390 1.208578 0.000000 11 O 4.421765 3.424676 4.398247 1.370209 2.264335 12 C 3.083494 1.507011 2.162736 2.926485 3.320560 13 O 3.423802 2.466114 3.309024 3.176801 3.602499 14 O 4.075703 2.324752 2.337307 3.805462 3.834955 15 C 5.235505 3.693239 3.789274 4.727495 4.534836 16 H 5.133845 4.034076 4.290503 5.157680 5.127683 17 H 5.840383 4.078826 4.295335 4.466779 4.040506 18 H 5.854129 4.316439 4.140260 5.567774 5.306502 19 C 5.706851 4.668454 5.638813 2.404605 2.693340 20 H 6.472276 5.133492 5.983385 2.599095 2.457910 21 H 5.734603 4.700004 5.695078 2.804756 2.956275 22 H 6.035189 5.363549 6.376952 3.237470 3.701932 11 12 13 14 15 11 O 0.000000 12 C 3.616213 0.000000 13 O 3.453586 1.205751 0.000000 14 O 4.742745 1.376750 2.262442 0.000000 15 C 5.541482 2.411371 2.690812 1.453738 0.000000 16 H 5.745764 2.615773 2.491573 2.103520 1.095085 17 H 5.274605 2.797119 2.907056 2.077200 1.094945 18 H 6.496575 3.249083 3.712025 2.003605 1.094808 19 C 1.455514 4.508315 4.079786 5.527231 6.019875 20 H 2.108018 5.015669 4.744368 5.850766 6.309911 21 H 2.073734 4.192112 3.539498 5.161423 5.425113 22 H 2.004207 5.312943 4.806455 6.439428 6.967052 16 17 18 19 20 16 H 0.000000 17 H 1.804140 0.000000 18 H 1.816739 1.814252 0.000000 19 C 6.170355 5.530995 7.026732 0.000000 20 H 6.613077 5.688499 7.248157 1.095016 0.000000 21 H 5.458050 4.898672 6.473817 1.095469 1.806080 22 H 7.024166 6.535146 7.996746 1.094624 1.817558 21 22 21 H 0.000000 22 H 1.814161 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010726 0.7463970 0.5899566 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3997163311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206582234476 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=1.06D-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=7.47D-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 0.000005134 -0.000052333 -0.000060843 2 1 0.000005656 -0.000006140 -0.000007713 3 6 -0.000050174 -0.000039132 -0.000078216 4 1 -0.000006886 -0.000005207 -0.000010954 5 6 -0.000053159 -0.000005557 0.000008477 6 1 -0.000006719 0.000001164 0.000004830 7 6 -0.000008400 -0.000013271 0.000033079 8 1 0.000004383 -0.000002994 0.000004862 9 6 -0.000012797 -0.000091290 -0.000078695 10 8 -0.000235655 -0.000083938 -0.000332686 11 8 0.000289403 -0.000000432 0.000126776 12 6 -0.000052417 0.000014084 0.000053350 13 8 -0.000091521 -0.000013516 0.000097458 14 8 -0.000084492 0.000117098 0.000049280 15 6 -0.000102850 0.000125290 0.000052321 16 1 -0.000009699 0.000011472 0.000004839 17 1 -0.000011476 0.000009790 0.000003755 18 1 -0.000006336 0.000012936 0.000005023 19 6 0.000335016 0.000015406 0.000097061 20 1 0.000027525 0.000005042 0.000008577 21 1 0.000036252 -0.000004277 0.000007059 22 1 0.000029210 0.000005804 0.000012359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335016 RMS 0.000088005 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 = 0.018286091 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.15902 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031526 0.926571 0.677546 2 1 0 1.321956 1.306275 1.681431 3 6 0 1.561185 1.761760 -0.486366 4 1 0 2.569844 1.878685 -0.806752 5 6 0 0.349196 2.194833 -0.867178 6 1 0 -0.051516 2.823126 -1.626686 7 6 0 -0.398009 1.432156 0.226076 8 1 0 -0.885905 2.074948 0.990560 9 6 0 1.256512 -0.561907 0.644648 10 8 0 0.863954 -1.376233 1.446764 11 8 0 2.030171 -0.899693 -0.434712 12 6 0 -1.358585 0.382261 -0.270039 13 8 0 -1.295695 -0.343223 -1.231064 14 8 0 -2.435359 0.372372 0.587753 15 6 0 -3.463718 -0.624338 0.337892 16 1 0 -3.716988 -0.653874 -0.727084 17 1 0 -3.092054 -1.596271 0.678686 18 1 0 -4.298589 -0.268856 0.950440 19 6 0 2.242814 -2.321131 -0.664528 20 1 0 2.463804 -2.835913 0.276308 21 1 0 1.339175 -2.726695 -1.132487 22 1 0 3.095672 -2.328654 -1.350668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111895 0.000000 3 C 1.527341 2.228012 0.000000 4 H 2.340104 2.841819 1.064760 0.000000 5 C 2.111927 2.869008 1.342195 2.243854 0.000000 6 H 3.174805 3.889845 2.242238 2.904443 1.064037 7 C 1.582091 2.256586 2.110605 3.174000 1.528135 8 H 2.256832 2.437788 2.875351 3.900135 2.234063 9 C 1.505745 2.137594 2.602200 3.128561 3.272378 10 O 2.433656 2.731426 3.751016 4.310788 4.286236 11 O 2.360010 3.137821 2.702952 2.854654 3.548069 12 C 2.628083 3.441996 3.236490 4.237913 2.560958 13 O 3.266669 4.249184 3.625920 4.478763 3.046277 14 O 3.512049 4.023148 4.365374 5.409777 3.632070 15 C 4.767379 5.332452 5.623390 6.631683 4.892671 16 H 5.197997 5.918960 5.809677 6.778235 4.966750 17 H 4.834113 5.377151 5.855455 6.807272 5.348305 18 H 5.469336 5.882679 6.365906 7.407769 5.565555 19 C 3.716981 4.416965 4.143231 4.214930 4.901100 20 H 4.045825 4.520610 4.747103 4.838564 5.575620 21 H 4.088670 4.917650 4.540153 4.778094 5.027115 22 H 4.355553 5.054938 4.453443 4.274815 5.314022 6 7 8 9 10 6 H 0.000000 7 C 2.342559 0.000000 8 H 2.847095 1.111603 0.000000 9 C 4.281162 2.624677 3.415057 0.000000 10 O 5.283824 3.312050 3.896252 1.208561 0.000000 11 O 4.428725 3.430775 4.402657 1.370279 2.264311 12 C 3.083300 1.507022 2.162805 2.926916 3.313517 13 O 3.424947 2.465982 3.309244 3.174883 3.591930 14 O 4.073407 2.324811 2.337055 3.808678 3.831577 15 C 5.233325 3.693270 3.789095 4.730600 4.530308 16 H 5.131715 4.034310 4.290898 5.160021 5.121762 17 H 5.838722 4.078493 4.294439 4.470022 4.035884 18 H 5.851458 4.316557 4.140222 5.571224 5.303251 19 C 5.714287 4.674856 5.643909 2.404496 2.692887 20 H 6.478653 5.138960 5.987259 2.600833 2.461738 21 H 5.742714 4.707392 5.702113 2.802026 2.949935 22 H 6.043329 5.369881 6.381694 3.238084 3.703147 11 12 13 14 15 11 O 0.000000 12 C 3.626871 0.000000 13 O 3.464856 1.205758 0.000000 14 O 4.754423 1.376716 2.262522 0.000000 15 C 5.554778 2.411309 2.690905 1.453749 0.000000 16 H 5.759839 2.616206 2.492621 2.103462 1.095076 17 H 5.287917 2.796352 2.905887 2.077275 1.094956 18 H 6.509209 3.249176 3.712393 2.003582 1.094802 19 C 1.455513 4.520401 4.093181 5.541522 6.037256 20 H 2.107732 5.026509 4.755997 5.864460 6.326957 21 H 2.074199 4.205631 3.554321 5.177891 5.445154 22 H 2.004045 5.325150 4.820825 6.453319 6.984378 16 17 18 19 20 16 H 0.000000 17 H 1.804119 0.000000 18 H 1.816751 1.814278 0.000000 19 C 6.188933 5.548916 7.043430 0.000000 20 H 6.631009 5.706679 7.264585 1.094993 0.000000 21 H 5.479573 4.918740 6.493377 1.095459 1.805941 22 H 7.043159 6.553062 8.013299 1.094628 1.817586 21 22 21 H 0.000000 22 H 1.814200 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3047093 0.7446000 0.5885345 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3289225971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206616906726 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=1.05D-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=3.36D-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 0.000004757 -0.000050908 -0.000058184 2 1 0.000005362 -0.000005963 -0.000007385 3 6 -0.000048310 -0.000037609 -0.000074409 4 1 -0.000006602 -0.000004922 -0.000010397 5 6 -0.000051186 -0.000006625 0.000007876 6 1 -0.000006461 0.000000957 0.000004569 7 6 -0.000008133 -0.000013946 0.000031525 8 1 0.000004214 -0.000002940 0.000004590 9 6 -0.000011528 -0.000089610 -0.000076195 10 8 -0.000223329 -0.000080549 -0.000326903 11 8 0.000278705 0.000001715 0.000125800 12 6 -0.000050649 0.000011946 0.000051947 13 8 -0.000087457 -0.000018340 0.000097940 14 8 -0.000082920 0.000115655 0.000045740 15 6 -0.000101058 0.000123577 0.000050397 16 1 -0.000009558 0.000011294 0.000004693 17 1 -0.000011291 0.000009687 0.000003616 18 1 -0.000006171 0.000012754 0.000004842 19 6 0.000322317 0.000016969 0.000092944 20 1 0.000025895 0.000004648 0.000008220 21 1 0.000035192 -0.000003588 0.000006231 22 1 0.000028212 0.000005798 0.000012543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326903 RMS 0.000085305 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 = 0.018917635 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.33622 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031737 0.924628 0.675227 2 1 0 1.324731 1.303622 1.678657 3 6 0 1.559430 1.760187 -0.489323 4 1 0 2.567473 1.876382 -0.811942 5 6 0 0.346936 2.194620 -0.866949 6 1 0 -0.054997 2.823951 -1.624948 7 6 0 -0.398388 1.431558 0.227341 8 1 0 -0.884299 2.073991 0.993370 9 6 0 1.256028 -0.563901 0.641191 10 8 0 0.856474 -1.379846 1.438164 11 8 0 2.039360 -0.899614 -0.431910 12 6 0 -1.360613 0.382755 -0.267918 13 8 0 -1.298327 -0.343902 -1.228103 14 8 0 -2.437930 0.375945 0.589172 15 6 0 -3.467877 -0.619291 0.339918 16 1 0 -3.721718 -0.648423 -0.724924 17 1 0 -3.097489 -1.591809 0.680466 18 1 0 -4.301868 -0.262544 0.952918 19 6 0 2.255994 -2.320594 -0.660819 20 1 0 2.476394 -2.834143 0.280804 21 1 0 1.354564 -2.729192 -1.130373 22 1 0 3.110354 -2.326015 -1.345113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111914 0.000000 3 C 1.527349 2.227930 0.000000 4 H 2.340084 2.841750 1.064770 0.000000 5 C 2.111904 2.868810 1.342191 2.243900 0.000000 6 H 3.174780 3.889583 2.242234 2.904516 1.064035 7 C 1.582037 2.256508 2.110606 3.174006 1.528150 8 H 2.256866 2.437807 2.875528 3.900376 2.234117 9 C 1.505717 2.137451 2.602211 3.128333 3.272671 10 O 2.433802 2.734612 3.750888 4.312020 4.283688 11 O 2.359855 3.133598 2.703363 2.851225 3.553568 12 C 2.628020 3.442125 3.236200 4.237540 2.560745 13 O 3.265124 4.247825 3.624881 4.477417 3.046542 14 O 3.513837 4.025566 4.365566 5.410037 3.630888 15 C 4.768925 5.334689 5.623466 6.631788 4.891566 16 H 5.199062 5.920669 5.809254 6.777620 4.965582 17 H 4.835596 5.379213 5.855867 6.807894 5.347485 18 H 5.471182 5.885422 6.366028 7.407940 5.564256 19 C 3.716892 4.413087 4.143354 4.211230 4.906541 20 H 4.046105 4.516793 4.747819 4.836469 5.580357 21 H 4.088376 4.914787 4.539542 4.773244 5.032756 22 H 4.355354 5.050337 4.453627 4.270730 5.319893 6 7 8 9 10 6 H 0.000000 7 C 2.342574 0.000000 8 H 2.847064 1.111589 0.000000 9 C 4.281555 2.624923 3.415187 0.000000 10 O 5.280657 3.308287 3.893215 1.208542 0.000000 11 O 4.435607 3.436800 4.406987 1.370350 2.264292 12 C 3.083115 1.507031 2.162868 2.927362 3.306502 13 O 3.426171 2.465860 3.309467 3.172914 3.581246 14 O 4.071048 2.324859 2.336772 3.812000 3.828406 15 C 5.231096 3.693293 3.788884 4.733826 4.525991 16 H 5.129548 4.034556 4.291272 5.162496 5.116030 17 H 5.837005 4.078138 4.293507 4.473393 4.031483 18 H 5.848740 4.316665 4.140146 5.574781 5.300218 19 C 5.721587 4.681155 5.648908 2.404399 2.692469 20 H 6.484894 5.144262 5.990975 2.602532 2.465482 21 H 5.750553 4.714665 5.709060 2.799399 2.943843 22 H 6.051438 5.376173 6.386377 3.238669 3.704300 11 12 13 14 15 11 O 0.000000 12 C 3.637469 0.000000 13 O 3.476045 1.205764 0.000000 14 O 4.766109 1.376686 2.262602 0.000000 15 C 5.568120 2.411249 2.690999 1.453758 0.000000 16 H 5.773991 2.616677 2.493741 2.103400 1.095067 17 H 5.301295 2.795546 2.904633 2.077356 1.094967 18 H 6.521869 3.249282 3.712779 2.003557 1.094796 19 C 1.455511 4.532363 4.106375 5.555783 6.054635 20 H 2.107454 5.037078 4.767244 5.877954 6.343770 21 H 2.074645 4.219032 3.568892 5.194394 5.465288 22 H 2.003893 5.337353 4.835176 6.467265 7.001811 16 17 18 19 20 16 H 0.000000 17 H 1.804096 0.000000 18 H 1.816764 1.814305 0.000000 19 C 6.207520 5.566862 7.060118 0.000000 20 H 6.648718 5.724622 7.280775 1.094971 0.000000 21 H 5.501148 4.938983 6.513039 1.095450 1.805807 22 H 7.062305 6.571099 8.029937 1.094632 1.817610 21 22 21 H 0.000000 22 H 1.814239 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3084110 0.7427965 0.5871136 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2587977921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000288 0.000137 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206650457522 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=1.49D-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=7.23D-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=3.33D-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=2.66D-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 0.000004458 -0.000049531 -0.000055765 2 1 0.000005097 -0.000005792 -0.000007096 3 6 -0.000046694 -0.000036120 -0.000070945 4 1 -0.000006363 -0.000004654 -0.000009897 5 6 -0.000049418 -0.000007448 0.000007508 6 1 -0.000006229 0.000000784 0.000004365 7 6 -0.000007874 -0.000014558 0.000030206 8 1 0.000004060 -0.000002912 0.000004351 9 6 -0.000010156 -0.000087867 -0.000073788 10 8 -0.000210757 -0.000077190 -0.000320320 11 8 0.000267922 0.000003300 0.000124377 12 6 -0.000048989 0.000010069 0.000050507 13 8 -0.000083872 -0.000021999 0.000097716 14 8 -0.000081200 0.000113746 0.000042532 15 6 -0.000099245 0.000121742 0.000048230 16 1 -0.000009388 0.000011120 0.000004518 17 1 -0.000011126 0.000009573 0.000003453 18 1 -0.000006015 0.000012565 0.000004625 19 6 0.000310026 0.000018070 0.000089282 20 1 0.000024349 0.000004307 0.000007856 21 1 0.000034226 -0.000002968 0.000005542 22 1 0.000027186 0.000005762 0.000012743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320320 RMS 0.000082581 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 = 0.019545574 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.51341 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031943 0.922678 0.672928 2 1 0 1.327469 1.300954 1.675906 3 6 0 1.557673 1.758625 -0.492243 4 1 0 2.565100 1.874128 -0.817062 5 6 0 0.344677 2.194367 -0.866721 6 1 0 -0.058472 2.824710 -1.623229 7 6 0 -0.398767 1.430916 0.228597 8 1 0 -0.882702 2.073000 0.996151 9 6 0 1.255589 -0.565894 0.637723 10 8 0 0.849129 -1.383476 1.429478 11 8 0 2.048529 -0.899491 -0.429057 12 6 0 -1.362637 0.383197 -0.265784 13 8 0 -1.300939 -0.344711 -1.225066 14 8 0 -2.440538 0.379575 0.590548 15 6 0 -3.472102 -0.614152 0.341917 16 1 0 -3.726520 -0.642873 -0.722789 17 1 0 -3.103027 -1.587267 0.682221 18 1 0 -4.305194 -0.256108 0.955371 19 6 0 2.269108 -2.319995 -0.657122 20 1 0 2.488639 -2.832426 0.285288 21 1 0 1.369974 -2.731491 -1.128528 22 1 0 3.125126 -2.323324 -1.339360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111931 0.000000 3 C 1.527358 2.227852 0.000000 4 H 2.340064 2.841680 1.064780 0.000000 5 C 2.111882 2.868626 1.342186 2.243946 0.000000 6 H 3.174755 3.889339 2.242229 2.904589 1.064033 7 C 1.581982 2.256432 2.110606 3.174010 1.528164 8 H 2.256896 2.437823 2.875687 3.900593 2.234163 9 C 1.505691 2.137314 2.602204 3.128087 3.272942 10 O 2.433955 2.737828 3.750713 4.313176 4.281117 11 O 2.359686 3.129337 2.703796 2.847869 3.559019 12 C 2.627971 3.442253 3.235938 4.237204 2.560543 13 O 3.263586 4.246455 3.623908 4.476155 3.046863 14 O 3.515661 4.028004 4.365765 5.410311 3.629672 15 C 4.770518 5.336951 5.623569 6.631936 4.890439 16 H 5.200188 5.922416 5.808876 6.777069 4.964403 17 H 4.837136 5.381313 5.856320 6.808580 5.346647 18 H 5.473056 5.888167 6.366156 7.408128 5.562927 19 C 3.716792 4.409192 4.143485 4.207596 4.911907 20 H 4.046361 4.512977 4.748579 4.834529 5.585010 21 H 4.088088 4.911951 4.538858 4.768340 5.038238 22 H 4.355140 5.045670 4.453855 4.266735 5.325768 6 7 8 9 10 6 H 0.000000 7 C 2.342588 0.000000 8 H 2.847029 1.111578 0.000000 9 C 4.281922 2.625172 3.415336 0.000000 10 O 5.277460 3.304567 3.890275 1.208522 0.000000 11 O 4.442429 3.442755 4.411240 1.370423 2.264277 12 C 3.082935 1.507041 2.162927 2.927832 3.299538 13 O 3.427461 2.465745 3.309691 3.170920 3.570494 14 O 4.068627 2.324899 2.336462 3.815428 3.825449 15 C 5.228809 3.693310 3.788641 4.737182 4.521912 16 H 5.127329 4.034809 4.291623 5.165107 5.110510 17 H 5.835234 4.077772 4.292546 4.476909 4.027339 18 H 5.845962 4.316762 4.140032 5.578456 5.297432 19 C 5.728785 4.687365 5.653815 2.404312 2.692083 20 H 6.491024 5.149409 5.994537 2.604187 2.469133 21 H 5.758173 4.721850 5.715938 2.796879 2.937995 22 H 6.059548 5.382436 6.391006 3.239226 3.705393 11 12 13 14 15 11 O 0.000000 12 C 3.648013 0.000000 13 O 3.487168 1.205769 0.000000 14 O 4.777795 1.376658 2.262682 0.000000 15 C 5.581504 2.411193 2.691093 1.453767 0.000000 16 H 5.788205 2.617178 2.494920 2.103332 1.095058 17 H 5.314744 2.794709 2.903310 2.077442 1.094977 18 H 6.534553 3.249396 3.713180 2.003530 1.094789 19 C 1.455507 4.544223 4.119411 5.570020 6.072024 20 H 2.107184 5.047399 4.778158 5.891258 6.360376 21 H 2.075071 4.232348 3.583269 5.210946 5.485530 22 H 2.003750 5.349564 4.849538 6.481267 7.019358 16 17 18 19 20 16 H 0.000000 17 H 1.804072 0.000000 18 H 1.816776 1.814332 0.000000 19 C 6.226123 5.584852 7.076808 0.000000 20 H 6.666226 5.742361 7.296752 1.094951 0.000000 21 H 5.522789 4.959416 6.532817 1.095442 1.805678 22 H 7.081605 6.589269 8.046666 1.094635 1.817631 21 22 21 H 0.000000 22 H 1.814279 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3121736 0.7409837 0.5856927 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1890119215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206682889965 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=1.03D-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=8.69D-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 0.000004215 -0.000048195 -0.000053529 2 1 0.000004853 -0.000005621 -0.000006838 3 6 -0.000045266 -0.000034673 -0.000067753 4 1 -0.000006157 -0.000004403 -0.000009436 5 6 -0.000047796 -0.000008070 0.000007308 6 1 -0.000006014 0.000000633 0.000004204 7 6 -0.000007617 -0.000015102 0.000029054 8 1 0.000003922 -0.000002901 0.000004136 9 6 -0.000008725 -0.000086060 -0.000071436 10 8 -0.000198043 -0.000073863 -0.000313011 11 8 0.000257075 0.000004427 0.000122557 12 6 -0.000047418 0.000008426 0.000049027 13 8 -0.000080717 -0.000024635 0.000096824 14 8 -0.000079322 0.000111404 0.000039626 15 6 -0.000097377 0.000119767 0.000045900 16 1 -0.000009195 0.000010948 0.000004321 17 1 -0.000010974 0.000009450 0.000003271 18 1 -0.000005862 0.000012367 0.000004382 19 6 0.000298071 0.000018794 0.000085981 20 1 0.000022883 0.000004013 0.000007485 21 1 0.000033337 -0.000002408 0.000004978 22 1 0.000026126 0.000005702 0.000012950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313011 RMS 0.000079827 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 = 0.020177622 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.69061 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032145 0.920718 0.670643 2 1 0 1.330179 1.298270 1.673170 3 6 0 1.555908 1.757073 -0.495133 4 1 0 2.562717 1.871921 -0.822128 5 6 0 0.342413 2.194079 -0.866489 6 1 0 -0.061954 2.825415 -1.621515 7 6 0 -0.399145 1.430231 0.229850 8 1 0 -0.881110 2.071970 0.998917 9 6 0 1.255199 -0.567888 0.634243 10 8 0 0.841934 -1.387121 1.420718 11 8 0 2.057672 -0.899332 -0.426156 12 6 0 -1.364659 0.383592 -0.263637 13 8 0 -1.303545 -0.345625 -1.221966 14 8 0 -2.443177 0.383253 0.591886 15 6 0 -3.476397 -0.608921 0.343882 16 1 0 -3.731390 -0.637220 -0.720689 17 1 0 -3.108681 -1.582647 0.683941 18 1 0 -4.308574 -0.249544 0.957788 19 6 0 2.282165 -2.319345 -0.653426 20 1 0 2.500563 -2.830758 0.289777 21 1 0 1.385418 -2.733618 -1.126924 22 1 0 3.139991 -2.320587 -1.333401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111949 0.000000 3 C 1.527368 2.227778 0.000000 4 H 2.340044 2.841608 1.064791 0.000000 5 C 2.111860 2.868453 1.342181 2.243993 0.000000 6 H 3.174731 3.889107 2.242224 2.904663 1.064031 7 C 1.581926 2.256357 2.110606 3.174015 1.528179 8 H 2.256920 2.437833 2.875831 3.900791 2.234202 9 C 1.505665 2.137180 2.602184 3.127824 3.273200 10 O 2.434114 2.741065 3.750493 4.314256 4.278531 11 O 2.359504 3.125039 2.704258 2.844593 3.564435 12 C 2.627937 3.442385 3.235700 4.236900 2.560349 13 O 3.262061 4.245080 3.622995 4.474970 3.047234 14 O 3.517518 4.030465 4.365968 5.410596 3.628424 15 C 4.772161 5.339247 5.623697 6.632122 4.889285 16 H 5.201369 5.924202 5.808531 6.776567 4.963203 17 H 4.838745 5.383469 5.856820 6.809335 5.345797 18 H 5.474965 5.890928 6.366289 7.408330 5.561560 19 C 3.716681 4.405277 4.143632 4.204031 4.917218 20 H 4.046589 4.509152 4.749384 4.832741 5.589593 21 H 4.087814 4.909145 4.538120 4.763394 5.043598 22 H 4.354913 5.040934 4.454135 4.262835 5.331665 6 7 8 9 10 6 H 0.000000 7 C 2.342603 0.000000 8 H 2.846991 1.111568 0.000000 9 C 4.282271 2.625427 3.415502 0.000000 10 O 5.274245 3.300896 3.887430 1.208501 0.000000 11 O 4.449207 3.448645 4.415417 1.370497 2.264266 12 C 3.082754 1.507050 2.162980 2.928338 3.292649 13 O 3.428802 2.465639 3.309915 3.168925 3.559716 14 O 4.066144 2.324931 2.336128 3.818960 3.822714 15 C 5.226459 3.693322 3.788372 4.740674 4.518092 16 H 5.125046 4.035063 4.291951 5.167854 5.105220 17 H 5.833411 4.077404 4.291562 4.480587 4.023485 18 H 5.843112 4.316847 4.139882 5.582257 5.294914 19 C 5.735909 4.693497 5.658639 2.404236 2.691725 20 H 6.497063 5.154408 5.997944 2.605795 2.472684 21 H 5.765619 4.728968 5.722764 2.794468 2.932390 22 H 6.067685 5.388680 6.395586 3.239755 3.706426 11 12 13 14 15 11 O 0.000000 12 C 3.658505 0.000000 13 O 3.498240 1.205772 0.000000 14 O 4.789476 1.376634 2.262760 0.000000 15 C 5.594927 2.411140 2.691187 1.453774 0.000000 16 H 5.802473 2.617703 2.496145 2.103262 1.095049 17 H 5.328268 2.793853 2.901934 2.077530 1.094988 18 H 6.547259 3.249519 3.713591 2.003502 1.094783 19 C 1.455502 4.556000 4.132327 5.584237 6.089434 20 H 2.106921 5.057496 4.788788 5.904380 6.376797 21 H 2.075478 4.245608 3.597508 5.227555 5.505892 22 H 2.003615 5.361796 4.863939 6.495325 7.037021 16 17 18 19 20 16 H 0.000000 17 H 1.804047 0.000000 18 H 1.816787 1.814359 0.000000 19 C 6.244751 5.602901 7.093513 0.000000 20 H 6.683554 5.759927 7.312540 1.094931 0.000000 21 H 5.544514 4.980049 6.552723 1.095435 1.805555 22 H 7.101058 6.607581 8.063490 1.094638 1.817649 21 22 21 H 0.000000 22 H 1.814320 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159937 0.7391589 0.5842704 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1192684968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206714203262 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=1.02D-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=3.26D-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=8.77D-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 0.000004008 -0.000046865 -0.000051439 2 1 0.000004624 -0.000005453 -0.000006604 3 6 -0.000043968 -0.000033260 -0.000064772 4 1 -0.000005977 -0.000004167 -0.000009008 5 6 -0.000046260 -0.000008544 0.000007229 6 1 -0.000005811 0.000000503 0.000004074 7 6 -0.000007372 -0.000015591 0.000028020 8 1 0.000003794 -0.000002903 0.000003936 9 6 -0.000007265 -0.000084205 -0.000069117 10 8 -0.000185298 -0.000070568 -0.000305042 11 8 0.000246178 0.000005188 0.000120386 12 6 -0.000045917 0.000007006 0.000047498 13 8 -0.000077938 -0.000026386 0.000095310 14 8 -0.000077276 0.000108670 0.000037010 15 6 -0.000095426 0.000117632 0.000043461 16 1 -0.000008979 0.000010774 0.000004112 17 1 -0.000010828 0.000009317 0.000003073 18 1 -0.000005706 0.000012153 0.000004124 19 6 0.000286387 0.000019209 0.000082969 20 1 0.000021496 0.000003760 0.000007103 21 1 0.000032506 -0.000001897 0.000004525 22 1 0.000025029 0.000005624 0.000013152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305042 RMS 0.000077043 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 = 0.020824807 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 11.86781 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032344 0.918745 0.668368 2 1 0 1.332867 1.295571 1.670444 3 6 0 1.554132 1.755528 -0.498000 4 1 0 2.560319 1.869755 -0.827154 5 6 0 0.340137 2.193761 -0.866249 6 1 0 -0.065451 2.826076 -1.619796 7 6 0 -0.399523 1.429501 0.231105 8 1 0 -0.879522 2.070895 1.001677 9 6 0 1.254863 -0.569886 0.630751 10 8 0 0.834903 -1.390779 1.411895 11 8 0 2.066786 -0.899145 -0.423212 12 6 0 -1.366685 0.383946 -0.261481 13 8 0 -1.306156 -0.346624 -1.218819 14 8 0 -2.445845 0.386969 0.593193 15 6 0 -3.480761 -0.603599 0.345806 16 1 0 -3.736323 -0.631455 -0.718630 17 1 0 -3.114458 -1.577956 0.685617 18 1 0 -4.312008 -0.242853 0.960158 19 6 0 2.295175 -2.318652 -0.649719 20 1 0 2.512192 -2.829134 0.294285 21 1 0 1.400905 -2.735600 -1.125535 22 1 0 3.154950 -2.317811 -1.327232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111966 0.000000 3 C 1.527378 2.227705 0.000000 4 H 2.340024 2.841535 1.064801 0.000000 5 C 2.111839 2.868286 1.342176 2.244040 0.000000 6 H 3.174706 3.888884 2.242220 2.904738 1.064029 7 C 1.581870 2.256282 2.110606 3.174020 1.528194 8 H 2.256940 2.437836 2.875962 3.900972 2.234236 9 C 1.505640 2.137048 2.602151 3.127547 3.273450 10 O 2.434280 2.744320 3.750233 4.315262 4.275940 11 O 2.359309 3.120706 2.704755 2.841400 3.569826 12 C 2.627921 3.442524 3.235483 4.236623 2.560159 13 O 3.260555 4.243711 3.622136 4.473854 3.047645 14 O 3.519409 4.032950 4.366174 5.410889 3.627143 15 C 4.773855 5.341584 5.623845 6.632342 4.888104 16 H 5.202602 5.926026 5.808207 6.776099 4.961971 17 H 4.840432 5.385698 5.857371 6.810160 5.344938 18 H 5.476910 5.893714 6.366423 7.408540 5.560153 19 C 3.716562 4.401340 4.143803 4.200540 4.922491 20 H 4.046788 4.505309 4.750235 4.831098 5.594116 21 H 4.087562 4.906369 4.537346 4.758420 5.048866 22 H 4.354672 5.036127 4.454474 4.259035 5.337598 6 7 8 9 10 6 H 0.000000 7 C 2.342619 0.000000 8 H 2.846951 1.111560 0.000000 9 C 4.282610 2.625691 3.415685 0.000000 10 O 5.271021 3.297279 3.884677 1.208478 0.000000 11 O 4.455954 3.454475 4.419522 1.370572 2.264257 12 C 3.082569 1.507059 2.163028 2.928888 3.285852 13 O 3.430184 2.465539 3.310138 3.166950 3.548951 14 O 4.063600 2.324954 2.335772 3.822593 3.820205 15 C 5.224041 3.693329 3.788077 4.744309 4.514549 16 H 5.122687 4.035315 4.292255 5.170740 5.100178 17 H 5.831541 4.077039 4.290564 4.484438 4.019947 18 H 5.840182 4.316922 4.139699 5.586189 5.292683 19 C 5.742981 4.699563 5.663385 2.404170 2.691393 20 H 6.503027 5.159269 6.001201 2.607353 2.476130 21 H 5.772931 4.736040 5.729552 2.792165 2.927021 22 H 6.075867 5.394909 6.400119 3.240258 3.707401 11 12 13 14 15 11 O 0.000000 12 C 3.668951 0.000000 13 O 3.509274 1.205775 0.000000 14 O 4.801146 1.376613 2.262838 0.000000 15 C 5.608388 2.411091 2.691281 1.453780 0.000000 16 H 5.816786 2.618245 2.497404 2.103188 1.095040 17 H 5.341870 2.792985 2.900519 2.077622 1.094998 18 H 6.559988 3.249647 3.714008 2.003472 1.094777 19 C 1.455495 4.567710 4.145160 5.598436 6.106874 20 H 2.106668 5.067391 4.799180 5.917331 6.393055 21 H 2.075866 4.258839 3.611660 5.244230 5.526385 22 H 2.003489 5.374058 4.878402 6.509437 7.054803 16 17 18 19 20 16 H 0.000000 17 H 1.804020 0.000000 18 H 1.816798 1.814386 0.000000 19 C 6.263413 5.621022 7.110240 0.000000 20 H 6.700726 5.777351 7.328161 1.094912 0.000000 21 H 5.566337 5.000892 6.572768 1.095429 1.805435 22 H 7.120662 6.626042 8.080412 1.094641 1.817665 21 22 21 H 0.000000 22 H 1.814360 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3198678 0.7373200 0.5828457 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0493060099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206744393742 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=3.22D-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=8.85D-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 0.000003821 -0.000045552 -0.000049459 2 1 0.000004405 -0.000005282 -0.000006388 3 6 -0.000042762 -0.000031888 -0.000061953 4 1 -0.000005815 -0.000003943 -0.000008603 5 6 -0.000044771 -0.000008889 0.000007229 6 1 -0.000005613 0.000000389 0.000003968 7 6 -0.000007123 -0.000016005 0.000027056 8 1 0.000003675 -0.000002911 0.000003747 9 6 -0.000005806 -0.000082296 -0.000066806 10 8 -0.000172617 -0.000067299 -0.000296494 11 8 0.000235236 0.000005657 0.000117915 12 6 -0.000044470 0.000005775 0.000045910 13 8 -0.000075477 -0.000027372 0.000093233 14 8 -0.000075066 0.000105579 0.000034654 15 6 -0.000093355 0.000115319 0.000040974 16 1 -0.000008746 0.000010595 0.000003896 17 1 -0.000010680 0.000009173 0.000002863 18 1 -0.000005542 0.000011922 0.000003858 19 6 0.000274912 0.000019383 0.000080176 20 1 0.000020181 0.000003545 0.000006714 21 1 0.000031717 -0.000001430 0.000004171 22 1 0.000023897 0.000005531 0.000013338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296494 RMS 0.000074228 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 = 0.021500616 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.04500 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032541 0.916757 0.666097 2 1 0 1.335537 1.292855 1.667721 3 6 0 1.552341 1.753990 -0.500849 4 1 0 2.557901 1.867627 -0.832149 5 6 0 0.337846 2.193415 -0.865997 6 1 0 -0.068970 2.826701 -1.618065 7 6 0 -0.399903 1.428726 0.232365 8 1 0 -0.877936 2.069770 1.004438 9 6 0 1.254582 -0.571889 0.627248 10 8 0 0.828044 -1.394451 1.403019 11 8 0 2.075866 -0.898936 -0.420230 12 6 0 -1.368716 0.384262 -0.259316 13 8 0 -1.308785 -0.347688 -1.215639 14 8 0 -2.448537 0.390715 0.594475 15 6 0 -3.485196 -0.598185 0.347685 16 1 0 -3.741314 -0.625572 -0.716620 17 1 0 -3.120367 -1.573195 0.687241 18 1 0 -4.315498 -0.236033 0.962477 19 6 0 2.308145 -2.317922 -0.645990 20 1 0 2.523550 -2.827550 0.298824 21 1 0 1.416445 -2.737457 -1.124335 22 1 0 3.170002 -2.315001 -1.320850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111983 0.000000 3 C 1.527388 2.227633 0.000000 4 H 2.340004 2.841459 1.064812 0.000000 5 C 2.111817 2.868122 1.342172 2.244087 0.000000 6 H 3.174682 3.888665 2.242215 2.904813 1.064028 7 C 1.581813 2.256205 2.110606 3.174024 1.528210 8 H 2.256953 2.437828 2.876083 3.901139 2.234266 9 C 1.505615 2.136915 2.602110 3.127254 3.273697 10 O 2.434451 2.747585 3.749933 4.316194 4.273349 11 O 2.359104 3.116340 2.705289 2.838293 3.575200 12 C 2.627923 3.442673 3.235285 4.236370 2.559972 13 O 3.259073 4.242356 3.621328 4.472801 3.048090 14 O 3.521329 4.035459 4.366381 5.411187 3.625830 15 C 4.775603 5.343968 5.624012 6.632591 4.886892 16 H 5.203881 5.927888 5.807895 6.775655 4.960701 17 H 4.842205 5.388011 5.857979 6.811059 5.344076 18 H 5.478895 5.896530 6.366557 7.408757 5.558700 19 C 3.716435 4.397378 4.144005 4.197125 4.927743 20 H 4.046954 4.501443 4.751130 4.829593 5.598590 21 H 4.087335 4.903625 4.536551 4.753430 5.054069 22 H 4.354418 5.031247 4.454876 4.255335 5.343577 6 7 8 9 10 6 H 0.000000 7 C 2.342635 0.000000 8 H 2.846909 1.111553 0.000000 9 C 4.282946 2.625968 3.415884 0.000000 10 O 5.267798 3.293723 3.882017 1.208454 0.000000 11 O 4.462678 3.460248 4.423555 1.370649 2.264251 12 C 3.082376 1.507068 2.163071 2.929490 3.279166 13 O 3.431593 2.465446 3.310359 3.165019 3.538236 14 O 4.060997 2.324971 2.335398 3.826325 3.817924 15 C 5.221553 3.693332 3.787759 4.748088 4.511298 16 H 5.120244 4.035559 4.292533 5.173764 5.095397 17 H 5.829626 4.076685 4.289557 4.488473 4.016745 18 H 5.837168 4.316986 4.139483 5.590256 5.290750 19 C 5.750022 4.705571 5.668057 2.404114 2.691084 20 H 6.508931 5.163998 6.004311 2.608860 2.479468 21 H 5.780145 4.743082 5.736313 2.789969 2.921883 22 H 6.084109 5.401129 6.404607 3.240735 3.708321 11 12 13 14 15 11 O 0.000000 12 C 3.679352 0.000000 13 O 3.520285 1.205776 0.000000 14 O 4.812800 1.376595 2.262916 0.000000 15 C 5.621881 2.411045 2.691374 1.453785 0.000000 16 H 5.831136 2.618799 2.498687 2.103112 1.095030 17 H 5.355554 2.792112 2.899077 2.077715 1.095008 18 H 6.572735 3.249779 3.714428 2.003442 1.094772 19 C 1.455488 4.579369 4.157944 5.612619 6.124351 20 H 2.106422 5.077105 4.809377 5.930117 6.409172 21 H 2.076237 4.272061 3.625770 5.260974 5.547018 22 H 2.003370 5.386357 4.892946 6.523600 7.072703 16 17 18 19 20 16 H 0.000000 17 H 1.803993 0.000000 18 H 1.816808 1.814413 0.000000 19 C 6.282116 5.639226 7.126996 0.000000 20 H 6.717764 5.794659 7.343635 1.094894 0.000000 21 H 5.588270 5.021950 6.592956 1.095423 1.805321 22 H 7.140417 6.644656 8.097432 1.094643 1.817678 21 22 21 H 0.000000 22 H 1.814401 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3237930 0.7354652 0.5814179 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9788994129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206773455744 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=1.00D-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=7.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=2.02D-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 0.000003643 -0.000044231 -0.000047561 2 1 0.000004194 -0.000005111 -0.000006183 3 6 -0.000041604 -0.000030544 -0.000059256 4 1 -0.000005665 -0.000003733 -0.000008216 5 6 -0.000043293 -0.000009139 0.000007273 6 1 -0.000005416 0.000000286 0.000003878 7 6 -0.000006875 -0.000016345 0.000026130 8 1 0.000003560 -0.000002924 0.000003563 9 6 -0.000004371 -0.000080351 -0.000064485 10 8 -0.000160096 -0.000064043 -0.000287435 11 8 0.000224266 0.000005896 0.000115184 12 6 -0.000043061 0.000004721 0.000044271 13 8 -0.000073273 -0.000027701 0.000090641 14 8 -0.000072689 0.000102165 0.000032533 15 6 -0.000091143 0.000112808 0.000038484 16 1 -0.000008494 0.000010410 0.000003679 17 1 -0.000010522 0.000009017 0.000002643 18 1 -0.000005368 0.000011668 0.000003592 19 6 0.000263593 0.000019360 0.000077543 20 1 0.000018931 0.000003361 0.000006314 21 1 0.000030957 -0.000000999 0.000003905 22 1 0.000022729 0.000005428 0.000013503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287435 RMS 0.000071383 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 = 0.022219212 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.22220 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032737 0.914752 0.663829 2 1 0 1.338193 1.290122 1.664999 3 6 0 1.550533 1.752455 -0.503684 4 1 0 2.555460 1.865534 -0.837122 5 6 0 0.335538 2.193046 -0.865732 6 1 0 -0.072515 2.827294 -1.616315 7 6 0 -0.400285 1.427906 0.233630 8 1 0 -0.876350 2.068593 1.007207 9 6 0 1.254357 -0.573899 0.623735 10 8 0 0.821365 -1.398134 1.394096 11 8 0 2.084909 -0.898709 -0.417213 12 6 0 -1.370756 0.384546 -0.257146 13 8 0 -1.311441 -0.348800 -1.212438 14 8 0 -2.451249 0.394483 0.595739 15 6 0 -3.489701 -0.592683 0.349517 16 1 0 -3.746361 -0.619565 -0.714660 17 1 0 -3.126411 -1.568370 0.688807 18 1 0 -4.319043 -0.229086 0.964742 19 6 0 2.321082 -2.317162 -0.642230 20 1 0 2.534658 -2.826001 0.303405 21 1 0 1.432045 -2.739208 -1.123302 22 1 0 3.185146 -2.312159 -1.314255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112002 0.000000 3 C 1.527399 2.227561 0.000000 4 H 2.339984 2.841381 1.064822 0.000000 5 C 2.111795 2.867959 1.342167 2.244134 0.000000 6 H 3.174658 3.888446 2.242211 2.904888 1.064026 7 C 1.581755 2.256126 2.110605 3.174028 1.528225 8 H 2.256960 2.437808 2.876194 3.901295 2.234292 9 C 1.505591 2.136781 2.602061 3.126948 3.273946 10 O 2.434627 2.750859 3.749596 4.317053 4.270764 11 O 2.358890 3.111941 2.705866 2.835274 3.580561 12 C 2.627945 3.442835 3.235102 4.236139 2.559783 13 O 3.257623 4.241022 3.620566 4.471807 3.048561 14 O 3.523276 4.037989 4.366586 5.411489 3.624487 15 C 4.777404 5.346400 5.624196 6.632865 4.885649 16 H 5.205203 5.929787 5.807588 6.775224 4.959386 17 H 4.844071 5.390418 5.858644 6.812034 5.343213 18 H 5.480918 5.899379 6.366687 7.408977 5.557201 19 C 3.716301 4.393390 4.144240 4.193788 4.932982 20 H 4.047086 4.497548 4.752068 4.828222 5.603021 21 H 4.087139 4.900911 4.535748 4.748432 5.059230 22 H 4.354152 5.026293 4.455343 4.251738 5.349609 6 7 8 9 10 6 H 0.000000 7 C 2.342652 0.000000 8 H 2.846865 1.111548 0.000000 9 C 4.283285 2.626260 3.416098 0.000000 10 O 5.264584 3.290230 3.879448 1.208430 0.000000 11 O 4.469388 3.465966 4.427518 1.370727 2.264246 12 C 3.082173 1.507076 2.163109 2.930151 3.272605 13 O 3.433020 2.465360 3.310576 3.163150 3.527603 14 O 4.058341 2.324982 2.335007 3.830151 3.815868 15 C 5.218994 3.693331 3.787419 4.752013 4.508346 16 H 5.117711 4.035792 4.292783 5.176926 5.090888 17 H 5.827669 4.076348 4.288549 4.492697 4.013894 18 H 5.834065 4.317037 4.139236 5.594458 5.289122 19 C 5.757046 4.711529 5.672659 2.404067 2.690797 20 H 6.514785 5.168605 6.007276 2.610315 2.482697 21 H 5.787289 4.750109 5.743057 2.787880 2.916968 22 H 6.092420 5.407342 6.409050 3.241188 3.709187 11 12 13 14 15 11 O 0.000000 12 C 3.689714 0.000000 13 O 3.531286 1.205776 0.000000 14 O 4.824432 1.376581 2.262992 0.000000 15 C 5.635406 2.411004 2.691467 1.453789 0.000000 16 H 5.845520 2.619362 2.499986 2.103034 1.095021 17 H 5.369318 2.791241 2.897619 2.077810 1.095017 18 H 6.585499 3.249915 3.714850 2.003411 1.094766 19 C 1.455479 4.590990 4.170709 5.626787 6.141872 20 H 2.106185 5.086658 4.819417 5.942747 6.425164 21 H 2.076591 4.285296 3.639878 5.277792 5.567795 22 H 2.003259 5.398698 4.907591 6.537808 7.090720 16 17 18 19 20 16 H 0.000000 17 H 1.803964 0.000000 18 H 1.816818 1.814440 0.000000 19 C 6.300869 5.657519 7.143786 0.000000 20 H 6.734688 5.811873 7.358978 1.094878 0.000000 21 H 5.610326 5.043224 6.613293 1.095418 1.805210 22 H 7.160320 6.663425 8.114547 1.094645 1.817688 21 22 21 H 0.000000 22 H 1.814442 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3277665 0.7335932 0.5799866 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9078597655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000264 0.000158 0.000153 Rot= 1.000000 0.000041 0.000008 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206801382217 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=9.95D-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=3.13D-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 0.000003470 -0.000042902 -0.000045719 2 1 0.000003985 -0.000004937 -0.000005989 3 6 -0.000040470 -0.000029236 -0.000056647 4 1 -0.000005522 -0.000003532 -0.000007840 5 6 -0.000041799 -0.000009302 0.000007336 6 1 -0.000005215 0.000000193 0.000003795 7 6 -0.000006620 -0.000016603 0.000025213 8 1 0.000003452 -0.000002935 0.000003382 9 6 -0.000002992 -0.000078360 -0.000062137 10 8 -0.000147814 -0.000060791 -0.000277947 11 8 0.000213276 0.000005955 0.000112236 12 6 -0.000041677 0.000003826 0.000042575 13 8 -0.000071266 -0.000027478 0.000087592 14 8 -0.000070152 0.000098463 0.000030625 15 6 -0.000088761 0.000110082 0.000036027 16 1 -0.000008225 0.000010213 0.000003466 17 1 -0.000010350 0.000008849 0.000002418 18 1 -0.000005178 0.000011389 0.000003333 19 6 0.000252382 0.000019186 0.000075023 20 1 0.000017742 0.000003205 0.000005906 21 1 0.000030211 -0.000000600 0.000003717 22 1 0.000021524 0.000005313 0.000013637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277947 RMS 0.000068511 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 = 0.022994507 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.39940 # 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 1.032931 0.912727 0.661560 2 1 0 1.340836 1.287373 1.662272 3 6 0 1.548706 1.750923 -0.506508 4 1 0 2.552994 1.863470 -0.842079 5 6 0 0.333210 2.192654 -0.865452 6 1 0 -0.076088 2.827861 -1.614543 7 6 0 -0.400669 1.427041 0.234903 8 1 0 -0.874763 2.067363 1.009986 9 6 0 1.254188 -0.575918 0.620213 10 8 0 0.814869 -1.401831 1.385135 11 8 0 2.093914 -0.898470 -0.414163 12 6 0 -1.372808 0.384800 -0.254973 13 8 0 -1.314135 -0.349943 -1.209229 14 8 0 -2.453976 0.398266 0.596988 15 6 0 -3.494273 -0.587092 0.351301 16 1 0 -3.751462 -0.613431 -0.712752 17 1 0 -3.132590 -1.563485 0.690307 18 1 0 -4.322640 -0.222017 0.966954 19 6 0 2.333993 -2.316375 -0.638432 20 1 0 2.545539 -2.824480 0.308035 21 1 0 1.447710 -2.740871 -1.122411 22 1 0 3.200378 -2.309288 -1.307447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112021 0.000000 3 C 1.527410 2.227487 0.000000 4 H 2.339964 2.841301 1.064833 0.000000 5 C 2.111774 2.867793 1.342161 2.244181 0.000000 6 H 3.174634 3.888225 2.242206 2.904965 1.064025 7 C 1.581696 2.256043 2.110605 3.174032 1.528242 8 H 2.256962 2.437774 2.876298 3.901440 2.234315 9 C 1.505566 2.136644 2.602005 3.126628 3.274201 10 O 2.434808 2.754136 3.749225 4.317840 4.268192 11 O 2.358665 3.107510 2.706485 2.832345 3.585915 12 C 2.627988 3.443012 3.234935 4.235927 2.559593 13 O 3.256210 4.239716 3.619850 4.470870 3.049054 14 O 3.525246 4.040537 4.366790 5.411791 3.623116 15 C 4.779256 5.348883 5.624393 6.633163 4.884374 16 H 5.206564 5.931720 5.807279 6.774801 4.958022 17 H 4.846031 5.392926 5.859369 6.813082 5.342354 18 H 5.482978 5.902262 6.366812 7.409197 5.555654 19 C 3.716160 4.389374 4.144514 4.190529 4.938220 20 H 4.047182 4.493618 4.753049 4.826975 5.607415 21 H 4.086976 4.898227 4.534948 4.743436 5.064366 22 H 4.353872 5.021264 4.455877 4.248244 5.355697 6 7 8 9 10 6 H 0.000000 7 C 2.342670 0.000000 8 H 2.846821 1.111544 0.000000 9 C 4.283629 2.626568 3.416327 0.000000 10 O 5.261384 3.286804 3.876970 1.208404 0.000000 11 O 4.476088 3.471632 4.431411 1.370807 2.264244 12 C 3.081957 1.507083 2.163143 2.930877 3.266181 13 O 3.434455 2.465281 3.310789 3.161362 3.517080 14 O 4.055633 2.324985 2.334602 3.834065 3.814036 15 C 5.216363 3.693328 3.787061 4.756083 4.505698 16 H 5.115085 4.036012 4.293004 5.180226 5.086658 17 H 5.825673 4.076032 4.287544 4.497113 4.011403 18 H 5.830874 4.317077 4.138958 5.598794 5.287801 19 C 5.764065 4.717441 5.677196 2.404029 2.690530 20 H 6.520598 5.173095 6.010102 2.611718 2.485818 21 H 5.794388 4.757131 5.749792 2.785895 2.912267 22 H 6.100806 5.413551 6.413450 3.241620 3.710003 11 12 13 14 15 11 O 0.000000 12 C 3.700039 0.000000 13 O 3.542289 1.205775 0.000000 14 O 4.836037 1.376570 2.263067 0.000000 15 C 5.648958 2.410966 2.691560 1.453792 0.000000 16 H 5.859934 2.619928 2.501295 2.102955 1.095012 17 H 5.383163 2.790377 2.896152 2.077906 1.095026 18 H 6.598276 3.250053 3.715271 2.003380 1.094760 19 C 1.455469 4.602583 4.183480 5.640939 6.159438 20 H 2.105956 5.096067 4.829338 5.955227 6.441048 21 H 2.076929 4.298557 3.654020 5.294683 5.588720 22 H 2.003154 5.411085 4.922348 6.552056 7.108851 16 17 18 19 20 16 H 0.000000 17 H 1.803935 0.000000 18 H 1.816828 1.814467 0.000000 19 C 6.319677 5.675907 7.160612 0.000000 20 H 6.751516 5.829013 7.374203 1.094862 0.000000 21 H 5.632514 5.064714 6.633778 1.095413 1.805102 22 H 7.180368 6.682344 8.131753 1.094648 1.817696 21 22 21 H 0.000000 22 H 1.814483 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3317853 0.7317032 0.5785515 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8360347157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206828165213 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=9.85D-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=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.08D-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 0.000003292 -0.000041549 -0.000043913 2 1 0.000003780 -0.000004762 -0.000005801 3 6 -0.000039330 -0.000027948 -0.000054102 4 1 -0.000005383 -0.000003342 -0.000007472 5 6 -0.000040267 -0.000009400 0.000007394 6 1 -0.000005008 0.000000106 0.000003718 7 6 -0.000006361 -0.000016766 0.000024286 8 1 0.000003346 -0.000002945 0.000003199 9 6 -0.000001681 -0.000076334 -0.000059762 10 8 -0.000135847 -0.000057534 -0.000268093 11 8 0.000202276 0.000005876 0.000109111 12 6 -0.000040290 0.000003067 0.000040809 13 8 -0.000069400 -0.000026780 0.000084155 14 8 -0.000067462 0.000094504 0.000028910 15 6 -0.000086193 0.000107123 0.000033636 16 1 -0.000007941 0.000010003 0.000003261 17 1 -0.000010157 0.000008669 0.000002189 18 1 -0.000004972 0.000011082 0.000003083 19 6 0.000241234 0.000018893 0.000072573 20 1 0.000016607 0.000003070 0.000005489 21 1 0.000029469 -0.000000227 0.000003594 22 1 0.000020288 0.000005191 0.000013737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268093 RMS 0.000065615 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 = 0.023843200 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 12.57660 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001479 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512532 1.058824 0.901548 2 1 0 1.810263 1.344387 1.916501 3 6 0 1.661126 1.975767 -0.169061 4 1 0 2.464201 2.682703 -0.288172 5 6 0 0.480893 1.847253 -0.900003 6 1 0 0.303159 2.005869 -1.951267 7 6 0 -0.428496 1.297579 0.035624 8 1 0 -0.663800 1.786748 0.988336 9 6 0 1.385160 -0.411323 0.745077 10 8 0 0.949343 -1.205849 1.548117 11 8 0 1.932310 -0.804664 -0.455292 12 6 0 -1.419508 0.282341 -0.391613 13 8 0 -1.408782 -0.452961 -1.351318 14 8 0 -2.444004 0.271679 0.528686 15 6 0 -3.491790 -0.715648 0.334904 16 1 0 -3.788390 -0.758773 -0.718495 17 1 0 -3.116879 -1.686216 0.675718 18 1 0 -4.297950 -0.341996 0.974707 19 6 0 1.768204 -2.204099 -0.818844 20 1 0 1.888846 -2.851357 0.056389 21 1 0 0.770768 -2.315071 -1.261142 22 1 0 2.561710 -2.357527 -1.556771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095591 0.000000 3 C 1.417416 2.184137 0.000000 4 H 2.226677 2.660697 1.076511 0.000000 5 C 2.220695 3.154805 1.394181 2.237370 0.000000 6 H 3.240066 4.203397 2.240811 2.809642 1.077916 7 C 2.138789 2.924368 2.206434 3.223524 1.415813 8 H 2.296482 2.679209 2.603953 3.495224 2.209028 9 C 1.483927 2.153013 2.570993 3.435831 2.936861 10 O 2.421564 2.716725 3.684835 4.559341 3.941341 11 O 2.343035 3.202924 2.808249 3.531652 3.055658 12 C 3.297280 4.109350 3.522432 4.566797 2.513750 13 O 3.986851 4.926597 4.089105 5.095357 3.010904 14 O 4.051272 4.601687 4.499206 5.529084 3.616436 15 C 5.339764 5.903979 5.835258 6.885553 4.886274 16 H 5.833350 6.535396 6.121830 7.150093 5.005107 17 H 5.386808 5.916150 6.078906 7.152971 5.283206 18 H 5.977404 6.406336 6.495446 7.514676 5.580743 19 C 3.697537 4.480584 4.231425 4.964560 4.251731 20 H 4.018136 4.590257 4.837748 5.574548 4.997395 21 H 4.075611 4.956773 4.516267 5.365830 4.188006 22 H 4.337691 5.131517 4.638343 5.198344 4.737227 6 7 8 9 10 6 H 0.000000 7 C 2.232650 0.000000 8 H 3.102303 1.096501 0.000000 9 C 3.779393 2.590949 3.014785 0.000000 10 O 4.793576 3.233145 3.445464 1.210818 0.000000 11 O 3.576474 3.199035 3.941987 1.376581 2.267338 12 C 2.893208 1.481671 2.176832 3.104738 3.404220 13 O 3.055573 2.439050 3.323444 3.493239 3.812390 14 O 4.087112 2.314705 2.382403 3.895615 3.838897 15 C 5.199507 3.677829 3.832296 4.903621 4.629886 16 H 5.089572 4.010757 4.376758 5.387799 5.271007 17 H 5.677077 4.066960 4.263427 4.679585 4.186406 18 H 5.936666 4.306131 4.211744 5.688170 5.348750 19 C 4.599192 4.221061 5.010729 2.409692 2.696209 20 H 5.489784 4.752281 5.375551 2.584909 2.411559 21 H 4.400619 4.021328 4.893164 2.833134 3.025591 22 H 4.929087 4.983659 5.835795 3.235813 3.683263 11 12 13 14 15 11 O 0.000000 12 C 3.524247 0.000000 13 O 3.476989 1.209057 0.000000 14 O 4.612901 1.377191 2.265217 0.000000 15 C 5.482079 2.412086 2.692819 1.452660 0.000000 16 H 5.726935 2.608135 2.481234 2.103488 1.095208 17 H 5.248869 2.809890 2.923592 2.075508 1.094858 18 H 6.408986 3.246853 3.710795 2.003159 1.094924 19 C 1.455169 4.065270 3.666504 5.068334 5.586964 20 H 2.110133 4.578862 4.313733 5.361903 5.795694 21 H 2.068792 3.507127 2.868104 4.497724 4.824408 22 H 2.005190 4.916970 4.408445 6.026527 6.551264 16 17 18 19 20 16 H 0.000000 17 H 1.804136 0.000000 18 H 1.816669 1.814180 0.000000 19 C 5.742367 5.134780 6.594125 0.000000 20 H 6.100029 5.176718 6.739187 1.095230 0.000000 21 H 4.847933 4.388700 5.880812 1.096732 1.809306 22 H 6.601704 6.138489 7.584569 1.094408 1.816287 21 22 21 H 0.000000 22 H 1.815674 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842885 0.7332916 0.6103619 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7660812440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.010391 -0.002817 -0.001958 Rot= 0.999994 -0.003324 0.000078 0.000258 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150865908999 A.U. after 17 cycles NFock= 16 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=1.38D-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=6.63D-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=5.04D-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=2.71D-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 0.006708129 0.000333805 0.000464851 2 1 0.001051726 -0.000206797 -0.000119007 3 6 0.000029710 -0.000072278 0.002886411 4 1 -0.000452337 0.000422567 0.000311689 5 6 -0.001599409 -0.002045492 0.000397383 6 1 0.000257347 -0.000511443 -0.000035979 7 6 -0.002996066 0.001479805 -0.003129478 8 1 0.000474106 -0.000699462 0.000075784 9 6 -0.000432944 0.000619562 0.000280775 10 8 -0.000236540 0.000375082 -0.000090991 11 8 -0.000249035 0.000228789 0.000101975 12 6 -0.001575760 0.000771005 -0.001089440 13 8 -0.000296215 -0.000481159 -0.000279109 14 8 -0.000433503 -0.000146681 -0.000006497 15 6 -0.000133929 -0.000169099 0.000103942 16 1 -0.000014309 -0.000019240 0.000009234 17 1 -0.000006721 -0.000013298 0.000005794 18 1 -0.000014498 -0.000020679 0.000008175 19 6 -0.000067724 0.000125351 0.000080950 20 1 -0.000003146 0.000013296 0.000007846 21 1 -0.000005954 0.000002076 0.000004865 22 1 -0.000002931 0.000014289 0.000010826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006708129 RMS 0.001168743 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 = 0.000000264 at pt 1 Maximum DWI gradient std dev = 0.021379842 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17723 NET REACTION COORDINATE UP TO THIS POINT = 0.17723 # 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 1.529222 1.059516 0.902709 2 1 0 1.841930 1.338672 1.914750 3 6 0 1.660912 1.975581 -0.162106 4 1 0 2.452389 2.696888 -0.278952 5 6 0 0.477131 1.842189 -0.898856 6 1 0 0.310572 1.990837 -1.953949 7 6 0 -0.435956 1.301024 0.027465 8 1 0 -0.650671 1.768804 0.995781 9 6 0 1.384093 -0.409828 0.745731 10 8 0 0.948892 -1.205164 1.547980 11 8 0 1.931849 -0.804247 -0.455097 12 6 0 -1.423420 0.284275 -0.394337 13 8 0 -1.409337 -0.453865 -1.351845 14 8 0 -2.444820 0.271404 0.528669 15 6 0 -3.492129 -0.716072 0.335170 16 1 0 -3.788815 -0.759339 -0.718229 17 1 0 -3.117059 -1.686608 0.675889 18 1 0 -4.298405 -0.342629 0.974947 19 6 0 1.768033 -2.203774 -0.818639 20 1 0 1.888740 -2.850953 0.056621 21 1 0 0.770636 -2.315013 -1.260970 22 1 0 2.561635 -2.357095 -1.556466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095419 0.000000 3 C 1.410796 2.179851 0.000000 4 H 2.220258 2.651366 1.077206 0.000000 5 C 2.228252 3.167426 1.400690 2.239740 0.000000 6 H 3.242369 4.211557 2.243737 2.809182 1.078452 7 C 2.164786 2.958382 2.210842 3.222556 1.408779 8 H 2.294272 2.691204 2.593622 3.480699 2.206122 9 C 1.484815 2.152550 2.567289 3.441354 2.932376 10 O 2.425270 2.720871 3.680829 4.563354 3.936486 11 O 2.340803 3.196305 2.808326 3.544000 3.052335 12 C 3.316838 4.135957 3.525273 4.566827 2.508730 13 O 4.001057 4.945156 4.091958 5.098163 3.005964 14 O 4.068665 4.629958 4.498714 5.524300 3.611508 15 C 5.356191 5.930365 5.834905 6.882059 4.880834 16 H 5.849546 6.560451 6.122793 7.147804 4.999887 17 H 5.401904 5.939584 6.078065 7.151609 5.277351 18 H 5.994369 6.435349 6.494648 7.508938 5.575868 19 C 3.697178 4.475019 4.231964 4.977559 4.247667 20 H 4.017074 4.583425 4.836856 5.586488 4.993110 21 H 4.079755 4.958052 4.517664 5.376970 4.183252 22 H 4.334357 5.121134 4.639787 5.214089 4.734088 6 7 8 9 10 6 H 0.000000 7 C 2.226914 0.000000 8 H 3.110336 1.096611 0.000000 9 C 3.768807 2.599134 2.991526 0.000000 10 O 4.783866 3.242028 3.421697 1.210604 0.000000 11 O 3.561964 3.204923 3.923653 1.377531 2.266993 12 C 2.889890 1.478776 2.175637 3.108643 3.408649 13 O 3.049127 2.435077 3.320720 3.493568 3.812437 14 O 4.088034 2.312328 2.383144 3.895096 3.838819 15 C 5.198841 3.674718 3.832088 4.903049 4.629556 16 H 5.088756 4.005349 4.379188 5.387422 5.270705 17 H 5.673473 4.066290 4.257379 4.679254 4.186202 18 H 5.938531 4.303235 4.214801 5.687516 5.348501 19 C 4.583435 4.225762 4.992357 2.410997 2.696126 20 H 5.475028 4.758568 5.354697 2.586239 2.411656 21 H 4.385456 4.023885 4.877561 2.834239 3.025514 22 H 4.912208 4.987607 5.818584 3.237061 3.683133 11 12 13 14 15 11 O 0.000000 12 C 3.527946 0.000000 13 O 3.477132 1.209079 0.000000 14 O 4.613031 1.376723 2.265960 0.000000 15 C 5.481956 2.410899 2.693102 1.452379 0.000000 16 H 5.726889 2.605596 2.481270 2.103213 1.095237 17 H 5.248730 2.810370 2.923641 2.075425 1.094855 18 H 6.408915 3.245534 3.711206 2.002992 1.094922 19 C 1.455223 4.068880 3.666356 5.068518 5.586935 20 H 2.110146 4.582949 4.313597 5.362059 5.795607 21 H 2.068879 3.510161 2.867824 4.497946 4.824463 22 H 2.005238 4.920167 4.408262 6.026723 6.551283 16 17 18 19 20 16 H 0.000000 17 H 1.804065 0.000000 18 H 1.816638 1.814193 0.000000 19 C 5.742389 5.134705 6.594124 0.000000 20 H 6.099990 5.176602 6.739123 1.095213 0.000000 21 H 4.848019 4.388677 5.880884 1.096737 1.809263 22 H 6.601794 6.138446 7.584608 1.094395 1.816242 21 22 21 H 0.000000 22 H 1.815700 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849412 0.7323480 0.6098831 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7112194881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000407 -0.000264 0.000142 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151682780833 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=3.09D-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 0.012873195 0.000481721 0.000911662 2 1 0.002056986 -0.000397201 -0.000186399 3 6 -0.000081878 -0.000042661 0.005392311 4 1 -0.000837260 0.000871519 0.000607709 5 6 -0.002880777 -0.003889433 0.000761082 6 1 0.000497242 -0.000977296 -0.000115298 7 6 -0.005756516 0.002719006 -0.006045172 8 1 0.000853795 -0.001245598 0.000292976 9 6 -0.000737643 0.001158747 0.000550939 10 8 -0.000480592 0.000731128 -0.000151336 11 8 -0.000492126 0.000436875 0.000215248 12 6 -0.003075911 0.001496021 -0.002132906 13 8 -0.000585551 -0.000932617 -0.000540455 14 8 -0.000854340 -0.000284418 -0.000020008 15 6 -0.000269745 -0.000335278 0.000209040 16 1 -0.000028948 -0.000037536 0.000017621 17 1 -0.000011500 -0.000025654 0.000011361 18 1 -0.000030739 -0.000041958 0.000015728 19 6 -0.000137587 0.000256355 0.000160008 20 1 -0.000006923 0.000026952 0.000015377 21 1 -0.000008558 0.000002417 0.000010827 22 1 -0.000004625 0.000028909 0.000019685 ------------------------------------------------------------------- Cartesian Forces: Max 0.012873195 RMS 0.002233201 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 = 0.000001558 at pt 18 Maximum DWI gradient std dev = 0.011325682 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 0.35439 # 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 1.545920 1.060089 0.903799 2 1 0 1.874120 1.332679 1.912541 3 6 0 1.660704 1.975510 -0.155111 4 1 0 2.440165 2.711138 -0.269560 5 6 0 0.473449 1.837134 -0.897804 6 1 0 0.318163 1.975837 -1.956462 7 6 0 -0.443365 1.304462 0.019480 8 1 0 -0.638051 1.750776 1.002354 9 6 0 1.383206 -0.408355 0.746465 10 8 0 0.948408 -1.204442 1.547840 11 8 0 1.931363 -0.803820 -0.454883 12 6 0 -1.427437 0.286224 -0.397126 13 8 0 -1.409920 -0.454781 -1.352382 14 8 0 -2.445671 0.271125 0.528644 15 6 0 -3.492491 -0.716517 0.335446 16 1 0 -3.789282 -0.759936 -0.717949 17 1 0 -3.117235 -1.687011 0.676071 18 1 0 -4.298890 -0.343294 0.975197 19 6 0 1.767851 -2.203433 -0.818427 20 1 0 1.888629 -2.850533 0.056859 21 1 0 0.770502 -2.314965 -1.260796 22 1 0 2.561558 -2.356635 -1.556155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095254 0.000000 3 C 1.404443 2.175767 0.000000 4 H 2.214138 2.642370 1.077871 0.000000 5 C 2.236016 3.180314 1.407237 2.241995 0.000000 6 H 3.244545 4.219460 2.246617 2.808772 1.078939 7 C 2.190660 2.992527 2.215377 3.221339 1.402034 8 H 2.292703 2.704487 2.583506 3.466334 2.203065 9 C 1.485786 2.152192 2.563719 3.446839 2.928054 10 O 2.428973 2.725240 3.676887 4.567280 3.931660 11 O 2.338534 3.189452 2.808522 3.556424 3.048989 12 C 3.336483 4.162921 3.528296 4.566708 2.503871 13 O 4.015242 4.963835 4.094936 5.100852 3.001099 14 O 4.086074 4.658611 4.498306 5.519255 3.606716 15 C 5.372610 5.957093 5.834645 6.878318 4.875523 16 H 5.865742 6.585791 6.123871 7.145306 4.994797 17 H 5.416958 5.963306 6.077304 7.150008 5.271594 18 H 6.011354 6.464794 6.493936 7.502922 5.571142 19 C 3.696741 4.469180 4.232615 4.990618 4.243579 20 H 4.015934 4.576356 4.836070 5.598475 4.988822 21 H 4.083838 4.959168 4.519200 5.388138 4.178508 22 H 4.330924 5.110329 4.641330 5.229951 4.730891 6 7 8 9 10 6 H 0.000000 7 C 2.221489 0.000000 8 H 3.117626 1.096878 0.000000 9 C 3.758258 2.607415 2.968637 0.000000 10 O 4.774046 3.250771 3.398193 1.210374 0.000000 11 O 3.547344 3.210795 3.905303 1.378443 2.266626 12 C 2.886770 1.476064 2.174071 3.112869 3.413153 13 O 3.042874 2.431289 3.317386 3.494119 3.812478 14 O 4.089079 2.310035 2.383539 3.894796 3.838727 15 C 5.198336 3.671697 3.831466 4.902686 4.629207 16 H 5.088169 4.000087 4.381024 5.387277 5.270397 17 H 5.669977 4.065661 4.251023 4.679091 4.185965 18 H 5.940553 4.300415 4.217536 5.687071 5.348236 19 C 4.567605 4.230472 4.973869 2.412290 2.696051 20 H 5.460190 4.764827 5.333865 2.587517 2.411774 21 H 4.370302 4.026515 4.861699 2.835430 3.025450 22 H 4.895240 4.991574 5.801232 3.238266 3.683013 11 12 13 14 15 11 O 0.000000 12 C 3.531723 0.000000 13 O 3.477284 1.209095 0.000000 14 O 4.613161 1.376255 2.266711 0.000000 15 C 5.481828 2.409689 2.693395 1.452101 0.000000 16 H 5.726858 2.603015 2.481328 2.102944 1.095267 17 H 5.248564 2.810841 2.923686 2.075339 1.094852 18 H 6.408842 3.244195 3.711631 2.002834 1.094922 19 C 1.455272 4.072561 3.666213 5.068708 5.586909 20 H 2.110152 4.587117 4.313469 5.362227 5.795523 21 H 2.068973 3.513267 2.867562 4.498191 4.824535 22 H 2.005288 4.923427 4.408084 6.026927 6.551309 16 17 18 19 20 16 H 0.000000 17 H 1.803998 0.000000 18 H 1.816599 1.814210 0.000000 19 C 5.742430 5.134616 6.594130 0.000000 20 H 6.099967 5.176474 6.739064 1.095195 0.000000 21 H 4.848137 4.388654 5.880977 1.096738 1.809214 22 H 6.601909 6.138397 7.584657 1.094387 1.816200 21 22 21 H 0.000000 22 H 1.815724 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855856 0.7313785 0.6093818 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6536240147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152975924516 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=6.99D-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=6.53D-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 0.018212102 0.000523620 0.001194439 2 1 0.002960680 -0.000576469 -0.000279754 3 6 -0.000211628 0.000054545 0.007621429 4 1 -0.001189640 0.001254504 0.000870576 5 6 -0.003894852 -0.005473148 0.001035530 6 1 0.000711856 -0.001371722 -0.000172100 7 6 -0.008065460 0.003771187 -0.008417887 8 1 0.001134265 -0.001702882 0.000413801 9 6 -0.000824914 0.001609710 0.000853581 10 8 -0.000738231 0.001093126 -0.000212424 11 8 -0.000735485 0.000632213 0.000331471 12 6 -0.004461243 0.002123945 -0.003088676 13 8 -0.000877162 -0.001343122 -0.000786050 14 8 -0.001266362 -0.000405989 -0.000040269 15 6 -0.000409843 -0.000501305 0.000306302 16 1 -0.000045397 -0.000056864 0.000026420 17 1 -0.000016284 -0.000037626 0.000017443 18 1 -0.000045832 -0.000062478 0.000023877 19 6 -0.000206186 0.000381767 0.000235893 20 1 -0.000010437 0.000039244 0.000021982 21 1 -0.000012612 0.000004400 0.000015781 22 1 -0.000007334 0.000043342 0.000028634 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212102 RMS 0.003148048 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 = 0.006649751 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.53157 # 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 1.562673 1.060512 0.904817 2 1 0 1.906944 1.326413 1.909818 3 6 0 1.660443 1.975576 -0.148086 4 1 0 2.427542 2.725385 -0.260026 5 6 0 0.469928 1.832097 -0.896825 6 1 0 0.325940 1.960926 -1.958774 7 6 0 -0.450719 1.307864 0.011700 8 1 0 -0.626159 1.732947 1.007944 9 6 0 1.382550 -0.406902 0.747284 10 8 0 0.947876 -1.203663 1.547694 11 8 0 1.930843 -0.803380 -0.454649 12 6 0 -1.431586 0.288183 -0.399998 13 8 0 -1.410547 -0.455720 -1.352940 14 8 0 -2.446571 0.270842 0.528610 15 6 0 -3.492886 -0.716992 0.335734 16 1 0 -3.789808 -0.760584 -0.717648 17 1 0 -3.117414 -1.687431 0.676272 18 1 0 -4.299408 -0.344002 0.975468 19 6 0 1.767655 -2.203073 -0.818205 20 1 0 1.888508 -2.850098 0.057103 21 1 0 0.770358 -2.314908 -1.260618 22 1 0 2.561470 -2.356145 -1.555834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095105 0.000000 3 C 1.398394 2.171899 0.000000 4 H 2.208315 2.633699 1.078511 0.000000 5 C 2.243958 3.193428 1.413691 2.244043 0.000000 6 H 3.246599 4.227078 2.249379 2.808358 1.079382 7 C 2.216436 3.026843 2.219995 3.219874 1.395647 8 H 2.292115 2.719423 2.573679 3.452213 2.199860 9 C 1.486797 2.151943 2.560296 3.452231 2.923883 10 O 2.432644 2.729877 3.673007 4.571070 3.926825 11 O 2.336191 3.182341 2.808860 3.568861 3.045576 12 C 3.356281 4.190341 3.531487 4.566445 2.499253 13 O 4.029450 4.982704 4.098031 5.103413 2.996387 14 O 4.103553 4.687757 4.497955 5.513955 3.602131 15 C 5.389068 5.984264 5.834450 6.874326 4.870416 16 H 5.881993 6.611514 6.125047 7.142607 4.989935 17 H 5.432001 5.987409 6.076603 7.148156 5.265998 18 H 6.028403 6.494775 6.493276 7.496628 5.566638 19 C 3.696188 4.463046 4.233398 5.003669 4.239443 20 H 4.014680 4.569041 4.835416 5.610449 4.984506 21 H 4.087827 4.960112 4.520866 5.399258 4.173758 22 H 4.327348 5.099057 4.642996 5.245855 4.727601 6 7 8 9 10 6 H 0.000000 7 C 2.216406 0.000000 8 H 3.124081 1.097259 0.000000 9 C 3.747770 2.615795 2.946491 0.000000 10 O 4.764110 3.259312 3.375292 1.210135 0.000000 11 O 3.532633 3.216624 3.887209 1.379297 2.266236 12 C 2.883878 1.473548 2.172178 3.117493 3.417741 13 O 3.036874 2.427702 3.313503 3.494955 3.812513 14 O 4.090266 2.307820 2.383571 3.894782 3.838616 15 C 5.198023 3.668762 3.830429 4.902591 4.628830 16 H 5.087867 3.994989 4.382241 5.387430 5.270080 17 H 5.666627 4.065059 4.244448 4.679153 4.185689 18 H 5.942753 4.297664 4.219896 5.686886 5.347939 19 C 4.551738 4.235162 4.955544 2.413563 2.695985 20 H 5.445303 4.771026 5.313375 2.588735 2.411928 21 H 4.355190 4.029181 4.845798 2.836712 3.025392 22 H 4.878222 4.995539 5.783996 3.239406 3.682905 11 12 13 14 15 11 O 0.000000 12 C 3.535594 0.000000 13 O 3.477453 1.209104 0.000000 14 O 4.613296 1.375793 2.267480 0.000000 15 C 5.481697 2.408451 2.693700 1.451824 0.000000 16 H 5.726853 2.600389 2.481415 2.102685 1.095298 17 H 5.248373 2.811303 2.923731 2.075252 1.094850 18 H 6.408766 3.242833 3.712072 2.002678 1.094924 19 C 1.455315 4.076321 3.666081 5.068912 5.586886 20 H 2.110150 4.591380 4.313355 5.362415 5.795444 21 H 2.069064 3.516434 2.867307 4.498452 4.824616 22 H 2.005337 4.926756 4.407913 6.027142 6.551342 16 17 18 19 20 16 H 0.000000 17 H 1.803933 0.000000 18 H 1.816556 1.814230 0.000000 19 C 5.742498 5.134515 6.594138 0.000000 20 H 6.099966 5.176332 6.739007 1.095176 0.000000 21 H 4.848283 4.388626 5.881078 1.096740 1.809164 22 H 6.602053 6.138338 7.584712 1.094381 1.816159 21 22 21 H 0.000000 22 H 1.815747 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2862248 0.7303780 0.6088545 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5927181403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154666191593 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-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=1.27D-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 0.022587133 0.000422475 0.001382154 2 1 0.003733176 -0.000738986 -0.000390683 3 6 -0.000388979 0.000260851 0.009420153 4 1 -0.001497078 0.001561320 0.001088070 5 6 -0.004531153 -0.006730708 0.001213274 6 1 0.000897633 -0.001678932 -0.000204658 7 6 -0.009879369 0.004561314 -0.010145408 8 1 0.001300634 -0.002040336 0.000450431 9 6 -0.000682901 0.001959674 0.001165200 10 8 -0.001007411 0.001462603 -0.000269092 11 8 -0.000970483 0.000803402 0.000442069 12 6 -0.005696875 0.002636253 -0.003939088 13 8 -0.001176586 -0.001708490 -0.001018224 14 8 -0.001667666 -0.000511944 -0.000073655 15 6 -0.000556562 -0.000665818 0.000397518 16 1 -0.000063608 -0.000076843 0.000035283 17 1 -0.000020307 -0.000048729 0.000023867 18 1 -0.000060895 -0.000082780 0.000032254 19 6 -0.000277153 0.000501194 0.000305879 20 1 -0.000014218 0.000050594 0.000027893 21 1 -0.000016888 0.000006565 0.000020093 22 1 -0.000010444 0.000057322 0.000036670 ------------------------------------------------------------------- Cartesian Forces: Max 0.022587133 RMS 0.003883613 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 = 0.004887398 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.70875 # 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 1.579517 1.060756 0.905776 2 1 0 1.940473 1.319861 1.906544 3 6 0 1.660086 1.975811 -0.141058 4 1 0 2.414523 2.739607 -0.250380 5 6 0 0.466642 1.827085 -0.895905 6 1 0 0.333925 1.946160 -1.960865 7 6 0 -0.458014 1.311197 0.004163 8 1 0 -0.615173 1.715547 1.012522 9 6 0 1.382170 -0.405468 0.748192 10 8 0 0.947286 -1.202810 1.547542 11 8 0 1.930285 -0.802927 -0.454397 12 6 0 -1.435890 0.290151 -0.402975 13 8 0 -1.411236 -0.456692 -1.353529 14 8 0 -2.447538 0.270552 0.528559 15 6 0 -3.493323 -0.717508 0.336039 16 1 0 -3.790410 -0.761299 -0.717320 17 1 0 -3.117594 -1.687874 0.676496 18 1 0 -4.299969 -0.344767 0.975768 19 6 0 1.767439 -2.202688 -0.817972 20 1 0 1.888373 -2.849641 0.057354 21 1 0 0.770199 -2.314842 -1.260436 22 1 0 2.561369 -2.355618 -1.555502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094971 0.000000 3 C 1.392723 2.168308 0.000000 4 H 2.202833 2.625400 1.079125 0.000000 5 C 2.252067 3.206739 1.419937 2.245805 0.000000 6 H 3.248549 4.234395 2.251950 2.807883 1.079783 7 C 2.242133 3.061351 2.224669 3.218171 1.389696 8 H 2.292773 2.736269 2.564233 3.438413 2.196556 9 C 1.487814 2.151799 2.557047 3.457513 2.919853 10 O 2.436250 2.734808 3.669208 4.574710 3.921954 11 O 2.333757 3.174960 2.809372 3.581293 3.042063 12 C 3.376291 4.218294 3.534843 4.566049 2.494950 13 O 4.043724 5.001816 4.101241 5.105849 2.991903 14 O 4.121150 4.717470 4.497651 5.508413 3.597824 15 C 5.405601 6.011946 5.834314 6.870093 4.865590 16 H 5.898342 6.637688 6.126317 7.139718 4.985391 17 H 5.447053 6.011949 6.075954 7.146049 5.260621 18 H 6.045556 6.525370 6.492661 7.490074 5.562436 19 C 3.695496 4.456599 4.234335 5.016688 4.235236 20 H 4.013280 4.561464 4.834921 5.622386 4.980140 21 H 4.091714 4.960883 4.522677 5.410311 4.169003 22 H 4.323602 5.087280 4.644808 5.261770 4.724188 6 7 8 9 10 6 H 0.000000 7 C 2.211715 0.000000 8 H 3.129697 1.097718 0.000000 9 C 3.737374 2.624270 2.925398 0.000000 10 O 4.754067 3.267586 3.353257 1.209893 0.000000 11 O 3.517854 3.222386 3.869615 1.380081 2.265823 12 C 2.881256 1.471236 2.170014 3.122585 3.422423 13 O 3.031195 2.424332 3.309159 3.496137 3.812549 14 O 4.091629 2.305674 2.383231 3.895113 3.838483 15 C 5.197954 3.665908 3.828986 4.902823 4.628419 16 H 5.087915 3.990067 4.382836 5.387943 5.269753 17 H 5.663468 4.064458 4.237723 4.679486 4.185362 18 H 5.945178 4.294980 4.221844 5.687019 5.347602 19 C 4.535869 4.239803 4.937622 2.414808 2.695934 20 H 5.430398 4.777126 5.293489 2.589880 2.412127 21 H 4.340170 4.031857 4.830075 2.838098 3.025345 22 H 4.861185 4.999476 5.767109 3.240463 3.682813 11 12 13 14 15 11 O 0.000000 12 C 3.539577 0.000000 13 O 3.477655 1.209105 0.000000 14 O 4.613447 1.375343 2.268272 0.000000 15 C 5.481570 2.407187 2.694021 1.451549 0.000000 16 H 5.726885 2.597715 2.481535 2.102436 1.095328 17 H 5.248156 2.811756 2.923777 2.075161 1.094849 18 H 6.408694 3.241451 3.712537 2.002528 1.094928 19 C 1.455348 4.080170 3.665965 5.069131 5.586870 20 H 2.110138 4.595751 4.313261 5.362626 5.795370 21 H 2.069151 3.519667 2.867062 4.498732 4.824710 22 H 2.005380 4.930162 4.407755 6.027373 6.551384 16 17 18 19 20 16 H 0.000000 17 H 1.803869 0.000000 18 H 1.816507 1.814252 0.000000 19 C 5.742597 5.134396 6.594150 0.000000 20 H 6.099989 5.176171 6.738951 1.095157 0.000000 21 H 4.848466 4.388591 5.881191 1.096741 1.809114 22 H 6.602234 6.138267 7.584775 1.094378 1.816119 21 22 21 H 0.000000 22 H 1.815769 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868566 0.7293404 0.6082968 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5275242473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000394 -0.000265 0.000110 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156666018956 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=5.73D-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=9.40D-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 0.025967472 0.000195475 0.001489756 2 1 0.004359152 -0.000878957 -0.000512710 3 6 -0.000632187 0.000563992 0.010750619 4 1 -0.001750396 0.001787186 0.001255237 5 6 -0.004766196 -0.007649920 0.001324549 6 1 0.001051008 -0.001894826 -0.000214339 7 6 -0.011184555 0.005066435 -0.011231930 8 1 0.001354360 -0.002243983 0.000418143 9 6 -0.000325107 0.002208432 0.001468491 10 8 -0.001282939 0.001838379 -0.000317181 11 8 -0.001188792 0.000944344 0.000538615 12 6 -0.006756926 0.003026428 -0.004672359 13 8 -0.001487895 -0.002025738 -0.001239662 14 8 -0.002057868 -0.000602310 -0.000124589 15 6 -0.000711110 -0.000828114 0.000482922 16 1 -0.000083528 -0.000097527 0.000044195 17 1 -0.000023455 -0.000058857 0.000030611 18 1 -0.000076033 -0.000102977 0.000040891 19 6 -0.000351010 0.000612361 0.000368222 20 1 -0.000018448 0.000060905 0.000033095 21 1 -0.000021488 0.000008846 0.000023812 22 1 -0.000014058 0.000070428 0.000043615 ------------------------------------------------------------------- Cartesian Forces: Max 0.025967472 RMS 0.004435594 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 = 0.003932587 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 0.88593 # 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 1.596472 1.060803 0.906682 2 1 0 1.974735 1.313021 1.902673 3 6 0 1.659599 1.976235 -0.134047 4 1 0 2.401123 2.753772 -0.240648 5 6 0 0.463653 1.822105 -0.895025 6 1 0 0.342131 1.931598 -1.962715 7 6 0 -0.465238 1.314428 -0.003100 8 1 0 -0.605250 1.698807 1.016086 9 6 0 1.382111 -0.404053 0.749193 10 8 0 0.946625 -1.201866 1.547385 11 8 0 1.929687 -0.802461 -0.454130 12 6 0 -1.440364 0.292128 -0.406071 13 8 0 -1.412004 -0.457703 -1.354160 14 8 0 -2.448587 0.270253 0.528484 15 6 0 -3.493815 -0.718072 0.336364 16 1 0 -3.791105 -0.762099 -0.716959 17 1 0 -3.117777 -1.688344 0.676748 18 1 0 -4.300587 -0.345605 0.976103 19 6 0 1.767198 -2.202276 -0.817725 20 1 0 1.888219 -2.849157 0.057617 21 1 0 0.770020 -2.314765 -1.260246 22 1 0 2.561249 -2.355052 -1.555156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094850 0.000000 3 C 1.387486 2.165039 0.000000 4 H 2.197720 2.617517 1.079715 0.000000 5 C 2.260311 3.220194 1.425879 2.247221 0.000000 6 H 3.250399 4.241375 2.254272 2.807300 1.080148 7 C 2.267746 3.096036 2.229365 3.216234 1.384235 8 H 2.294906 2.755211 2.555252 3.424997 2.193194 9 C 1.488810 2.151758 2.553994 3.462662 2.915956 10 O 2.439769 2.740054 3.665498 4.578176 3.917018 11 O 2.331221 3.167304 2.810080 3.593692 3.038419 12 C 3.396550 4.246813 3.538359 4.565531 2.491021 13 O 4.058102 5.021198 4.104568 5.108172 2.987711 14 O 4.138900 4.747793 4.497390 5.502646 3.593851 15 C 5.422239 6.040174 5.834232 6.865635 4.861108 16 H 5.914826 6.664346 6.127678 7.136660 4.981244 17 H 5.462126 6.036950 6.075348 7.143687 5.255508 18 H 6.062846 6.556618 6.492087 7.483284 5.558603 19 C 3.694646 4.449826 4.235440 5.029642 4.230940 20 H 4.011710 4.553619 4.834606 5.634257 4.975702 21 H 4.095492 4.961474 4.524639 5.421268 4.164246 22 H 4.319665 5.074972 4.646781 5.277656 4.720628 6 7 8 9 10 6 H 0.000000 7 C 2.207450 0.000000 8 H 3.134482 1.098221 0.000000 9 C 3.727099 2.632834 2.905659 0.000000 10 O 4.743924 3.275530 3.332341 1.209655 0.000000 11 O 3.503033 3.228050 3.852762 1.380780 2.265391 12 C 2.878939 1.469134 2.167647 3.128205 3.427204 13 O 3.025903 2.421193 3.304459 3.497721 3.812595 14 O 4.093195 2.303596 2.382522 3.895849 3.838327 15 C 5.198173 3.663137 3.827158 4.903436 4.627974 16 H 5.088375 3.985343 4.382828 5.388874 5.269416 17 H 5.660540 4.063840 4.230926 4.680133 4.184977 18 H 5.947868 4.292371 4.223356 5.687527 5.347222 19 C 4.520036 4.244360 4.920348 2.416016 2.695906 20 H 5.415510 4.783083 5.274469 2.590937 2.412379 21 H 4.325292 4.034516 4.814749 2.839598 3.025314 22 H 4.844167 5.003357 5.750806 3.241418 3.682745 11 12 13 14 15 11 O 0.000000 12 C 3.543681 0.000000 13 O 3.477903 1.209100 0.000000 14 O 4.613624 1.374913 2.269090 0.000000 15 C 5.481458 2.405904 2.694365 1.451275 0.000000 16 H 5.726969 2.595001 2.481694 2.102198 1.095358 17 H 5.247911 2.812202 2.923821 2.075066 1.094849 18 H 6.408635 3.240059 3.713031 2.002386 1.094933 19 C 1.455365 4.084111 3.665873 5.069371 5.586863 20 H 2.110111 4.600233 4.313194 5.362864 5.795301 21 H 2.069230 3.522968 2.866833 4.499033 4.824819 22 H 2.005410 4.933647 4.407616 6.027623 6.551440 16 17 18 19 20 16 H 0.000000 17 H 1.803807 0.000000 18 H 1.816452 1.814277 0.000000 19 C 5.742734 5.134254 6.594169 0.000000 20 H 6.100041 5.175984 6.738895 1.095137 0.000000 21 H 4.848690 4.388544 5.881318 1.096742 1.809062 22 H 6.602461 6.138179 7.584850 1.094378 1.816080 21 22 21 H 0.000000 22 H 1.815791 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2874809 0.7282608 0.6077055 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4572432527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158889648007 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=5.85D-08 Max=7.71D-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 0.028402074 -0.000119409 0.001520380 2 1 0.004836133 -0.000992926 -0.000640226 3 6 -0.000933141 0.000931923 0.011641840 4 1 -0.001945496 0.001935195 0.001373222 5 6 -0.004643582 -0.008254609 0.001403279 6 1 0.001171381 -0.002025069 -0.000204519 7 6 -0.012007095 0.005300772 -0.011751378 8 1 0.001309510 -0.002317132 0.000338114 9 6 0.000214202 0.002363481 0.001751573 10 8 -0.001556554 0.002218506 -0.000353733 11 8 -0.001381843 0.001052104 0.000614041 12 6 -0.007625999 0.003298626 -0.005282618 13 8 -0.001813107 -0.002293031 -0.001451825 14 8 -0.002435528 -0.000677291 -0.000197177 15 6 -0.000873291 -0.000987482 0.000562757 16 1 -0.000104969 -0.000118887 0.000053135 17 1 -0.000025720 -0.000067965 0.000037644 18 1 -0.000091177 -0.000123059 0.000049828 19 6 -0.000427669 0.000712766 0.000421723 20 1 -0.000023283 0.000070024 0.000037564 21 1 -0.000026547 0.000011313 0.000027044 22 1 -0.000018296 0.000082151 0.000049333 ------------------------------------------------------------------- Cartesian Forces: Max 0.028402074 RMS 0.004817601 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 = 0.003308873 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 1.613547 1.060645 0.907527 2 1 0 2.009716 1.305905 1.898160 3 6 0 1.658957 1.976861 -0.127063 4 1 0 2.387374 2.767837 -0.230852 5 6 0 0.461007 1.817162 -0.894159 6 1 0 0.350565 1.917290 -1.964305 7 6 0 -0.472368 1.317530 -0.010067 8 1 0 -0.596519 1.682950 1.018661 9 6 0 1.382413 -0.402659 0.750290 10 8 0 0.945888 -1.200812 1.547224 11 8 0 1.929048 -0.801983 -0.453851 12 6 0 -1.445013 0.294110 -0.409297 13 8 0 -1.412871 -0.458757 -1.354843 14 8 0 -2.449733 0.269942 0.528377 15 6 0 -3.494374 -0.718693 0.336715 16 1 0 -3.791912 -0.763000 -0.716558 17 1 0 -3.117962 -1.688844 0.677035 18 1 0 -4.301272 -0.346529 0.976481 19 6 0 1.766926 -2.201835 -0.817466 20 1 0 1.888037 -2.848644 0.057892 21 1 0 0.769815 -2.314675 -1.260047 22 1 0 2.561105 -2.354445 -1.554796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094740 0.000000 3 C 1.382711 2.162115 0.000000 4 H 2.192993 2.610088 1.080281 0.000000 5 C 2.268643 3.233718 1.431442 2.248255 0.000000 6 H 3.252135 4.247966 2.256302 2.806578 1.080479 7 C 2.293253 3.130848 2.234044 3.214073 1.379290 8 H 2.298696 2.776355 2.546810 3.412020 2.189807 9 C 1.489767 2.151815 2.551146 3.467655 2.912183 10 O 2.443189 2.745637 3.661873 4.581442 3.911986 11 O 2.328578 3.159376 2.810999 3.606024 3.034623 12 C 3.417073 4.275891 3.542025 4.564905 2.487507 13 O 4.072604 5.040850 4.108017 5.110394 2.983866 14 O 4.156827 4.778725 4.497167 5.496682 3.590251 15 C 5.439000 6.068947 5.834202 6.860975 4.857020 16 H 5.931468 6.691488 6.129136 7.133463 4.977559 17 H 5.477225 6.062405 6.074777 7.141077 5.250690 18 H 6.080294 6.588521 6.491554 7.476290 5.555191 19 C 3.693630 4.442726 4.236722 5.042490 4.226540 20 H 4.009959 4.545512 4.834479 5.646023 4.971174 21 H 4.099152 4.961878 4.526755 5.432096 4.159484 22 H 4.315524 5.062125 4.648926 5.293466 4.716902 6 7 8 9 10 6 H 0.000000 7 C 2.203629 0.000000 8 H 3.138467 1.098738 0.000000 9 C 3.716975 2.641478 2.887553 0.000000 10 O 4.733689 3.283086 3.312776 1.209424 0.000000 11 O 3.488198 3.233586 3.836883 1.381386 2.264944 12 C 2.876954 1.467246 2.165152 3.134401 3.432080 13 O 3.021051 2.418298 3.299524 3.499764 3.812661 14 O 4.094984 2.301594 2.381464 3.897048 3.838152 15 C 5.198716 3.660461 3.824984 4.904484 4.627493 16 H 5.089297 3.980842 4.382258 5.390280 5.269073 17 H 5.657876 4.063195 4.224142 4.681133 4.184528 18 H 5.950856 4.289856 4.224424 5.688460 5.346796 19 C 4.504276 4.248795 4.903956 2.417176 2.695906 20 H 5.400670 4.788856 5.256562 2.591894 2.412697 21 H 4.310600 4.037125 4.800040 2.841221 3.025304 22 H 4.827205 5.007150 5.735315 3.242254 3.682707 11 12 13 14 15 11 O 0.000000 12 C 3.547914 0.000000 13 O 3.478219 1.209091 0.000000 14 O 4.613840 1.374510 2.269935 0.000000 15 C 5.481371 2.404617 2.694733 1.451002 0.000000 16 H 5.727120 2.592262 2.481896 2.101970 1.095388 17 H 5.247640 2.812646 2.923864 2.074963 1.094850 18 H 6.408601 3.238674 3.713560 2.002256 1.094939 19 C 1.455364 4.088141 3.665815 5.069634 5.586870 20 H 2.110067 4.604823 4.313163 5.363133 5.795238 21 H 2.069301 3.526329 2.866624 4.499355 4.824946 22 H 2.005422 4.937206 4.407505 6.027896 6.551513 16 17 18 19 20 16 H 0.000000 17 H 1.803746 0.000000 18 H 1.816391 1.814304 0.000000 19 C 5.742918 5.134084 6.594196 0.000000 20 H 6.100124 5.175761 6.738838 1.095117 0.000000 21 H 4.848961 4.388480 5.881460 1.096742 1.809008 22 H 6.602739 6.138070 7.584940 1.094380 1.816044 21 22 21 H 0.000000 22 H 1.815814 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2880995 0.7271351 0.6070776 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3812900868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161260019579 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=5.31D-08 Max=6.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.74D-09 Max=1.51D-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 0.029989687 -0.000476664 0.001472907 2 1 0.005170728 -0.001079365 -0.000768363 3 6 -0.001266881 0.001324957 0.012160817 4 1 -0.002082801 0.002013477 0.001447363 5 6 -0.004244826 -0.008589197 0.001480196 6 1 0.001260421 -0.002081698 -0.000179332 7 6 -0.012400864 0.005302855 -0.011813461 8 1 0.001187645 -0.002276004 0.000231531 9 6 0.000889105 0.002437046 0.002006663 10 8 -0.001818398 0.002600549 -0.000376821 11 8 -0.001541699 0.001126079 0.000663332 12 6 -0.008298360 0.003462957 -0.005769195 13 8 -0.002152287 -0.002509010 -0.001654579 14 8 -0.002798087 -0.000736934 -0.000294751 15 6 -0.001041570 -0.001143102 0.000637076 16 1 -0.000127642 -0.000140805 0.000062065 17 1 -0.000027161 -0.000076042 0.000044922 18 1 -0.000106100 -0.000142866 0.000059095 19 6 -0.000506620 0.000799951 0.000465633 20 1 -0.000028845 0.000077782 0.000041251 21 1 -0.000032178 0.000014101 0.000029935 22 1 -0.000023268 0.000091934 0.000053716 ------------------------------------------------------------------- Cartesian Forces: Max 0.029989687 RMS 0.005053318 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 = 0.002890347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.24029 # 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 1.630739 1.060285 0.908297 2 1 0 2.045360 1.298537 1.892960 3 6 0 1.658146 1.977690 -0.120107 4 1 0 2.373326 2.781750 -0.221010 5 6 0 0.458732 1.812260 -0.893277 6 1 0 0.359227 1.903281 -1.965615 7 6 0 -0.479381 1.320477 -0.016725 8 1 0 -0.589081 1.668174 1.020300 9 6 0 1.383114 -0.401290 0.751487 10 8 0 0.945068 -1.199632 1.547062 11 8 0 1.928370 -0.801497 -0.453567 12 6 0 -1.449833 0.296091 -0.412656 13 8 0 -1.413855 -0.459857 -1.355587 14 8 0 -2.450991 0.269620 0.528227 15 6 0 -3.495010 -0.719380 0.337094 16 1 0 -3.792847 -0.764020 -0.716111 17 1 0 -3.118147 -1.689379 0.677362 18 1 0 -4.302032 -0.347554 0.976909 19 6 0 1.766618 -2.201363 -0.817193 20 1 0 1.887822 -2.848102 0.058179 21 1 0 0.769576 -2.314568 -1.259836 22 1 0 2.560930 -2.353801 -1.554424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094639 0.000000 3 C 1.378405 2.159542 0.000000 4 H 2.188655 2.603142 1.080822 0.000000 5 C 2.277001 3.247216 1.436576 2.248894 0.000000 6 H 3.253729 4.254099 2.258013 2.805700 1.080785 7 C 2.318614 3.165706 2.238669 3.211696 1.374863 8 H 2.304273 2.799723 2.538968 3.399523 2.186424 9 C 1.490674 2.151962 2.548502 3.472465 2.908527 10 O 2.446505 2.751569 3.658320 4.584474 3.906822 11 O 2.325832 3.151193 2.812134 3.618250 3.030660 12 C 3.437853 4.305477 3.545828 4.564184 2.484429 13 O 4.087243 5.060749 4.111598 5.112536 2.980408 14 O 4.174940 4.810233 4.496982 5.490555 3.587046 15 C 5.455894 6.098229 5.834229 6.856147 4.853358 16 H 5.948283 6.719081 6.130703 7.130168 4.974387 17 H 5.492349 6.088277 6.074235 7.138231 5.246184 18 H 6.097909 6.621038 6.491065 7.469134 5.552231 19 C 3.692442 4.435304 4.238181 5.055190 4.222028 20 H 4.008027 4.537163 4.834543 5.657640 4.966541 21 H 4.102687 4.962083 4.529019 5.442760 4.154719 22 H 4.311177 5.048747 4.651248 5.309151 4.713005 6 7 8 9 10 6 H 0.000000 7 C 2.200249 0.000000 8 H 3.141696 1.099249 0.000000 9 C 3.707025 2.650192 2.871323 0.000000 10 O 4.723364 3.290203 3.294754 1.209203 0.000000 11 O 3.473373 3.238961 3.822188 1.381891 2.264488 12 C 2.875315 1.465573 2.162607 3.141203 3.437039 13 O 3.016683 2.415654 3.294482 3.502317 3.812762 14 O 4.097002 2.299678 2.380084 3.898760 3.837961 15 C 5.199611 3.657898 3.822513 4.906016 4.626981 16 H 5.090724 3.976597 4.381187 5.392215 5.268733 17 H 5.655498 4.062521 4.217457 4.682523 4.184011 18 H 5.954162 4.287458 4.225050 5.689867 5.346323 19 C 4.488621 4.253072 4.888662 2.418283 2.695943 20 H 5.385906 4.794404 5.239988 2.592738 2.413091 21 H 4.296133 4.039650 4.786147 2.842970 3.025319 22 H 4.810335 5.010822 5.720845 3.242958 3.682707 11 12 13 14 15 11 O 0.000000 12 C 3.552271 0.000000 13 O 3.478624 1.209079 0.000000 14 O 4.614111 1.374147 2.270803 0.000000 15 C 5.481326 2.403342 2.695130 1.450734 0.000000 16 H 5.727360 2.589524 2.482146 2.101753 1.095418 17 H 5.247348 2.813095 2.923905 2.074853 1.094854 18 H 6.408606 3.237315 3.714124 2.002142 1.094945 19 C 1.455339 4.092247 3.665804 5.069925 5.586893 20 H 2.110004 4.609510 4.313180 5.363435 5.795181 21 H 2.069361 3.529736 2.866442 4.499695 4.825090 22 H 2.005410 4.940829 4.407435 6.028195 6.551609 16 17 18 19 20 16 H 0.000000 17 H 1.803684 0.000000 18 H 1.816323 1.814333 0.000000 19 C 5.743154 5.133883 6.594234 0.000000 20 H 6.100240 5.175496 6.738776 1.095098 0.000000 21 H 4.849282 4.388392 5.881614 1.096741 1.808950 22 H 6.603079 6.137935 7.585046 1.094385 1.816011 21 22 21 H 0.000000 22 H 1.815839 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2887163 0.7259607 0.6064111 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2993057300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000367 -0.000246 0.000074 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163712179274 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.030852090 -0.000833960 0.001348205 2 1 0.005375205 -0.001138237 -0.000892697 3 6 -0.001601440 0.001705728 0.012387518 4 1 -0.002166011 0.002032847 0.001485098 5 6 -0.003662885 -0.008705479 0.001577877 6 1 0.001321256 -0.002079815 -0.000142894 7 6 -0.012435988 0.005121968 -0.011535644 8 1 0.001012808 -0.002144277 0.000116309 9 6 0.001650135 0.002443392 0.002228585 10 8 -0.002058356 0.002981958 -0.000385430 11 8 -0.001661815 0.001167332 0.000683912 12 6 -0.008776413 0.003532557 -0.006134935 13 8 -0.002503774 -0.002673016 -0.001846923 14 8 -0.003142158 -0.000781097 -0.000419612 15 6 -0.001213272 -0.001293926 0.000705682 16 1 -0.000151187 -0.000163087 0.000070922 17 1 -0.000027860 -0.000083089 0.000052386 18 1 -0.000120454 -0.000162112 0.000068691 19 6 -0.000587142 0.000871712 0.000499527 20 1 -0.000035201 0.000084005 0.000044125 21 1 -0.000038463 0.000017352 0.000032619 22 1 -0.000029076 0.000099242 0.000056678 ------------------------------------------------------------------- Cartesian Forces: Max 0.030852090 RMS 0.005169807 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 = 0.002605916 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.41747 # 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 1.648034 1.059734 0.908970 2 1 0 2.081569 1.290953 1.887035 3 6 0 1.657164 1.978715 -0.113175 4 1 0 2.359040 2.795460 -0.211132 5 6 0 0.456844 1.807401 -0.892344 6 1 0 0.368113 1.889600 -1.966625 7 6 0 -0.486250 1.323251 -0.023071 8 1 0 -0.583000 1.654644 1.021076 9 6 0 1.384245 -0.399948 0.752782 10 8 0 0.944164 -1.198305 1.546900 11 8 0 1.927658 -0.801006 -0.453283 12 6 0 -1.454812 0.298065 -0.416147 13 8 0 -1.414977 -0.461002 -1.356401 14 8 0 -2.452374 0.269287 0.528021 15 6 0 -3.495734 -0.720142 0.337505 16 1 0 -3.793930 -0.765176 -0.715611 17 1 0 -3.118333 -1.689951 0.677735 18 1 0 -4.302876 -0.348692 0.977398 19 6 0 1.766268 -2.200861 -0.816907 20 1 0 1.887565 -2.847529 0.058480 21 1 0 0.769296 -2.314439 -1.259611 22 1 0 2.560715 -2.353126 -1.554042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094544 0.000000 3 C 1.374551 2.157307 0.000000 4 H 2.184697 2.596697 1.081340 0.000000 5 C 2.285316 3.260582 1.441257 2.249146 0.000000 6 H 3.255138 4.259695 2.259396 2.804662 1.081069 7 C 2.343781 3.200507 2.243207 3.209119 1.370936 8 H 2.311709 2.825259 2.531775 3.387536 2.183068 9 C 1.491526 2.152193 2.546057 3.477066 2.904979 10 O 2.449720 2.757860 3.654816 4.587234 3.901495 11 O 2.322989 3.142781 2.813484 3.630330 3.026525 12 C 3.458862 4.335489 3.549757 4.563385 2.481791 13 O 4.102021 5.080852 4.115323 5.114625 2.977367 14 O 4.193242 4.842248 4.496842 5.484305 3.584241 15 C 5.472922 6.127957 5.834321 6.851192 4.850142 16 H 5.965276 6.747067 6.132397 7.126827 4.971767 17 H 5.507494 6.114506 6.073716 7.135167 5.241995 18 H 6.115691 6.654098 6.490628 7.461864 5.549740 19 C 3.691086 4.427582 4.239811 5.067698 4.217398 20 H 4.005922 4.528608 4.834789 5.669066 4.961794 21 H 4.106088 4.962085 4.531423 5.453224 4.149948 22 H 4.306626 5.034869 4.653746 5.324661 4.708939 6 7 8 9 10 6 H 0.000000 7 C 2.197292 0.000000 8 H 3.144229 1.099738 0.000000 9 C 3.697260 2.658969 2.857164 0.000000 10 O 4.712946 3.296838 3.278421 1.208995 0.000000 11 O 3.458576 3.244150 3.808853 1.382295 2.264033 12 C 2.874025 1.464113 2.160086 3.148629 3.442059 13 O 3.012825 2.413268 3.289459 3.505428 3.812915 14 O 4.099246 2.297866 2.378419 3.901031 3.837762 15 C 5.200873 3.655470 3.819803 4.908073 4.626443 16 H 5.092688 3.972641 4.379689 5.394726 5.268405 17 H 5.653418 4.061819 4.210951 4.684330 4.183425 18 H 5.957798 4.285203 4.225250 5.691786 5.345803 19 C 4.473093 4.257157 4.874645 2.419330 2.696027 20 H 5.371236 4.799693 5.224925 2.593461 2.413574 21 H 4.281911 4.042056 4.773243 2.844848 3.025365 22 H 4.793585 5.014342 5.707574 3.243520 3.682756 11 12 13 14 15 11 O 0.000000 12 C 3.556746 0.000000 13 O 3.479143 1.209069 0.000000 14 O 4.614453 1.373831 2.271686 0.000000 15 C 5.481338 2.402103 2.695556 1.450470 0.000000 16 H 5.727711 2.586819 2.482448 2.101548 1.095446 17 H 5.247042 2.813554 2.923944 2.074736 1.094860 18 H 6.408666 3.236005 3.714726 2.002047 1.094950 19 C 1.455288 4.096413 3.665854 5.070247 5.586937 20 H 2.109921 4.614273 4.313257 5.363775 5.795130 21 H 2.069407 3.533166 2.866295 4.500047 4.825250 22 H 2.005369 4.944500 4.407417 6.028524 6.551730 16 17 18 19 20 16 H 0.000000 17 H 1.803622 0.000000 18 H 1.816250 1.814364 0.000000 19 C 5.743453 5.133645 6.594283 0.000000 20 H 6.100393 5.175179 6.738706 1.095078 0.000000 21 H 4.849658 4.388274 5.881777 1.096740 1.808887 22 H 6.603489 6.137770 7.585172 1.094394 1.815983 21 22 21 H 0.000000 22 H 1.815866 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893364 0.7247359 0.6057045 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2111388443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166193983659 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 0.031115044 -0.001159057 0.001152725 2 1 0.005464890 -0.001170654 -0.001009179 3 6 -0.001905947 0.002045038 0.012397613 4 1 -0.002200850 0.002004970 0.001494288 5 6 -0.002983831 -0.008653653 0.001709250 6 1 0.001357724 -0.002034887 -0.000098885 7 6 -0.012188442 0.004808720 -0.011024904 8 1 0.000807834 -0.001948284 0.000005706 9 6 0.002449912 0.002397514 0.002413875 10 8 -0.002266931 0.003360270 -0.000379375 11 8 -0.001737386 0.001177910 0.000675526 12 6 -0.009069713 0.003520891 -0.006385560 13 8 -0.002864482 -0.002785183 -0.002027427 14 8 -0.003463979 -0.000809540 -0.000572690 15 6 -0.001384856 -0.001438666 0.000768112 16 1 -0.000175197 -0.000185470 0.000079622 17 1 -0.000027899 -0.000089112 0.000059962 18 1 -0.000133826 -0.000180415 0.000078583 19 6 -0.000668465 0.000926275 0.000523232 20 1 -0.000042368 0.000088562 0.000046165 21 1 -0.000045432 0.000021180 0.000035200 22 1 -0.000035801 0.000103590 0.000058160 ------------------------------------------------------------------- Cartesian Forces: Max 0.031115044 RMS 0.005193084 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 = 0.000001121 at pt 45 Maximum DWI gradient std dev = 0.002383765 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.59464 # 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 1.665410 1.059008 0.909521 2 1 0 2.118220 1.283202 1.880359 3 6 0 1.656021 1.979922 -0.106257 4 1 0 2.344587 2.808913 -0.201224 5 6 0 0.455343 1.802588 -0.891326 6 1 0 0.377215 1.876263 -1.967316 7 6 0 -0.492951 1.325836 -0.029104 8 1 0 -0.578302 1.642478 1.021079 9 6 0 1.385832 -0.398637 0.754177 10 8 0 0.943176 -1.196815 1.546744 11 8 0 1.926922 -0.800514 -0.453008 12 6 0 -1.459930 0.300021 -0.419764 13 8 0 -1.416257 -0.462189 -1.357291 14 8 0 -2.453894 0.268943 0.527743 15 6 0 -3.496557 -0.720986 0.337951 16 1 0 -3.795178 -0.766486 -0.715051 17 1 0 -3.118517 -1.690563 0.678161 18 1 0 -4.303809 -0.349953 0.977955 19 6 0 1.765872 -2.200332 -0.816610 20 1 0 1.887256 -2.846929 0.058793 21 1 0 0.768967 -2.314281 -1.259367 22 1 0 2.560452 -2.352430 -1.553653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.371122 2.155386 0.000000 4 H 2.181101 2.590757 1.081836 0.000000 5 C 2.293518 3.273707 1.445479 2.249039 0.000000 6 H 3.256308 4.264672 2.260450 2.803475 1.081336 7 C 2.368700 3.235132 2.247635 3.206363 1.367472 8 H 2.321019 2.852836 2.525263 3.376074 2.179758 9 C 1.492322 2.152501 2.543794 3.481434 2.901531 10 O 2.452838 2.764510 3.651331 4.589685 3.895970 11 O 2.320064 3.134177 2.815040 3.642225 3.022220 12 C 3.480059 4.365818 3.553801 4.562526 2.479586 13 O 4.116934 5.101107 4.119209 5.116693 2.974765 14 O 4.211724 4.874681 4.496755 5.477979 3.581826 15 C 5.490080 6.158044 5.834491 6.846157 4.847376 16 H 5.982448 6.775371 6.134245 7.123497 4.969722 17 H 5.522647 6.141008 6.073219 7.131908 5.238117 18 H 6.133631 6.687599 6.490255 7.454533 5.547717 19 C 3.689569 4.419593 4.241602 5.079975 4.212652 20 H 4.003661 4.519893 4.835205 5.680257 4.956926 21 H 4.109351 4.961880 4.533951 5.463457 4.145169 22 H 4.301887 5.020540 4.656417 5.339955 4.704714 6 7 8 9 10 6 H 0.000000 7 C 2.194727 0.000000 8 H 3.146136 1.100196 0.000000 9 C 3.687682 2.667800 2.845208 0.000000 10 O 4.702419 3.302957 3.263864 1.208799 0.000000 11 O 3.443814 3.249130 3.797011 1.382599 2.263585 12 C 2.873074 1.462860 2.157657 3.156678 3.447113 13 O 3.009490 2.411142 3.284575 3.509136 3.813138 14 O 4.101704 2.296170 2.376515 3.903899 3.837563 15 C 5.202506 3.653198 3.816915 4.910689 4.625886 16 H 5.095209 3.969010 4.377847 5.397852 5.268102 17 H 5.651632 4.061094 4.204694 4.686578 4.182771 18 H 5.961765 4.283115 4.225049 5.694247 5.345235 19 C 4.457703 4.261021 4.862041 2.420311 2.696167 20 H 5.356668 4.804694 5.211502 2.594055 2.414159 21 H 4.267941 4.044309 4.761461 2.846854 3.025449 22 H 4.776974 5.017684 5.695639 3.243936 3.682864 11 12 13 14 15 11 O 0.000000 12 C 3.561327 0.000000 13 O 3.479804 1.209061 0.000000 14 O 4.614884 1.373572 2.272575 0.000000 15 C 5.481429 2.400925 2.696010 1.450217 0.000000 16 H 5.728198 2.584186 2.482808 2.101356 1.095472 17 H 5.246731 2.814032 2.923980 2.074612 1.094868 18 H 6.408796 3.234770 3.715364 2.001976 1.094955 19 C 1.455209 4.100615 3.665981 5.070604 5.587005 20 H 2.109817 4.619087 4.313407 5.364155 5.795084 21 H 2.069436 3.536593 2.866189 4.500404 4.825423 22 H 2.005298 4.948198 4.407469 6.028886 6.551879 16 17 18 19 20 16 H 0.000000 17 H 1.803560 0.000000 18 H 1.816171 1.814394 0.000000 19 C 5.743822 5.133367 6.594345 0.000000 20 H 6.100585 5.174801 6.738622 1.095059 0.000000 21 H 4.850089 4.388117 5.881942 1.096740 1.808820 22 H 6.603976 6.137569 7.585316 1.094406 1.815958 21 22 21 H 0.000000 22 H 1.815896 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2899662 0.7234594 0.6049570 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1168132781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168665148027 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 0.030896954 -0.001431475 0.000899053 2 1 0.005456312 -0.001178602 -0.001114098 3 6 -0.002155566 0.002324034 0.012253833 4 1 -0.002194096 0.001941100 0.001482186 5 6 -0.002277126 -0.008477717 0.001878082 6 1 0.001373802 -0.001960993 -0.000050403 7 6 -0.011732546 0.004408780 -0.010368641 8 1 0.000592095 -0.001713413 -0.000091847 9 6 0.003246672 0.002313631 0.002559965 10 8 -0.002435917 0.003733144 -0.000359141 11 8 -0.001765565 0.001160446 0.000639990 12 6 -0.009193434 0.003440761 -0.006528845 13 8 -0.003230160 -0.002846747 -0.002194889 14 8 -0.003760035 -0.000822094 -0.000753334 15 6 -0.001552251 -0.001575797 0.000823723 16 1 -0.000199233 -0.000207638 0.000088058 17 1 -0.000027346 -0.000094111 0.000067558 18 1 -0.000145783 -0.000197352 0.000088689 19 6 -0.000749890 0.000962398 0.000536818 20 1 -0.000050317 0.000091376 0.000047365 21 1 -0.000053080 0.000025648 0.000037738 22 1 -0.000043490 0.000104617 0.000058140 ------------------------------------------------------------------- Cartesian Forces: Max 0.030896954 RMS 0.005145860 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 = 0.002220569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 1.77182 # 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 1.682843 1.058128 0.909925 2 1 0 2.155164 1.275341 1.872922 3 6 0 1.654736 1.981292 -0.099340 4 1 0 2.330044 2.822062 -0.191286 5 6 0 0.454217 1.797823 -0.890186 6 1 0 0.386526 1.863266 -1.967672 7 6 0 -0.499463 1.328221 -0.034832 8 1 0 -0.574981 1.631748 1.020407 9 6 0 1.387891 -0.397358 0.755666 10 8 0 0.942108 -1.195142 1.546597 11 8 0 1.926171 -0.800027 -0.452748 12 6 0 -1.465161 0.301948 -0.423496 13 8 0 -1.417715 -0.463412 -1.358265 14 8 0 -2.455559 0.268592 0.527378 15 6 0 -3.497487 -0.721921 0.338434 16 1 0 -3.796609 -0.767968 -0.714427 17 1 0 -3.118699 -1.691216 0.678645 18 1 0 -4.304832 -0.351344 0.978591 19 6 0 1.765422 -2.199778 -0.816303 20 1 0 1.886885 -2.846306 0.059116 21 1 0 0.768577 -2.314089 -1.259102 22 1 0 2.560128 -2.351726 -1.553263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094363 0.000000 3 C 1.368078 2.153744 0.000000 4 H 2.177842 2.585320 1.082307 0.000000 5 C 2.301536 3.286483 1.449256 2.248612 0.000000 6 H 3.257185 4.268946 2.261184 2.802161 1.081592 7 C 2.393319 3.269460 2.251940 3.203459 1.364428 8 H 2.332169 2.882273 2.519454 3.365147 2.176509 9 C 1.493062 2.152880 2.541696 3.485547 2.898171 10 O 2.455863 2.771512 3.647832 4.591789 3.890216 11 O 2.317073 3.125433 2.816791 3.653902 3.017751 12 C 3.501392 4.396337 3.557953 4.561631 2.477792 13 O 4.131976 5.121454 4.123278 5.118777 2.972610 14 O 4.230375 4.907423 4.496736 5.471625 3.579781 15 C 5.507358 6.188389 5.834758 6.841092 4.845057 16 H 5.999795 6.803902 6.136279 7.120244 4.968269 17 H 5.537796 6.167689 6.072747 7.128483 5.234535 18 H 6.151713 6.721420 6.489960 7.447195 5.546152 19 C 3.687904 4.411381 4.243541 5.091986 4.207794 20 H 4.001265 4.511080 4.835774 5.691177 4.951934 21 H 4.112470 4.961472 4.536587 5.473432 4.140379 22 H 4.296980 5.005832 4.659257 5.354998 4.700350 6 7 8 9 10 6 H 0.000000 7 C 2.192515 0.000000 8 H 3.147493 1.100618 0.000000 9 C 3.678278 2.676680 2.835528 0.000000 10 O 4.691761 3.308535 3.251113 1.208616 0.000000 11 O 3.429087 3.253890 3.786749 1.382806 2.263156 12 C 2.872444 1.461803 2.155375 3.165337 3.452171 13 O 3.006674 2.409276 3.279935 3.513473 3.813452 14 O 4.104352 2.294603 2.374415 3.907392 3.837377 15 C 5.204505 3.651103 3.813906 4.913892 4.625321 16 H 5.098297 3.965732 4.375748 5.401626 5.267841 17 H 5.650127 4.060351 4.198737 4.689281 4.182055 18 H 5.966055 4.281215 4.224476 5.697272 5.344624 19 C 4.442447 4.264643 4.850935 2.421226 2.696374 20 H 5.342193 4.809383 5.199791 2.594518 2.414860 21 H 4.254213 4.046380 4.750888 2.848982 3.025575 22 H 4.760509 5.020831 5.685134 3.244202 3.683043 11 12 13 14 15 11 O 0.000000 12 C 3.565998 0.000000 13 O 3.480639 1.209058 0.000000 14 O 4.615426 1.373376 2.273455 0.000000 15 C 5.481618 2.399832 2.696491 1.449975 0.000000 16 H 5.728850 2.581669 2.483228 2.101178 1.095496 17 H 5.246426 2.814535 2.924013 2.074484 1.094877 18 H 6.409014 3.233632 3.716033 2.001931 1.094959 19 C 1.455100 4.104826 3.666204 5.070996 5.587100 20 H 2.109694 4.623920 4.313646 5.364577 5.795041 21 H 2.069448 3.539982 2.866132 4.500756 4.825601 22 H 2.005195 4.951900 4.407606 6.029283 6.552059 16 17 18 19 20 16 H 0.000000 17 H 1.803496 0.000000 18 H 1.816088 1.814424 0.000000 19 C 5.744271 5.133044 6.594417 0.000000 20 H 6.100817 5.174353 6.738519 1.095039 0.000000 21 H 4.850576 4.387910 5.882102 1.096739 1.808748 22 H 6.604548 6.137326 7.585479 1.094421 1.815938 21 22 21 H 0.000000 22 H 1.815930 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2906125 0.7221309 0.6041683 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0164868444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171095515086 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=4.03D-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=5.75D-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 0.030303068 -0.001641617 0.000604417 2 1 0.005366007 -0.001164738 -0.001204235 3 6 -0.002333835 0.002533638 0.012003557 4 1 -0.002152854 0.001851335 0.001454867 5 6 -0.001592845 -0.008213945 0.002081109 6 1 0.001373204 -0.001869837 0.000000083 7 6 -0.011135313 0.003960182 -0.009632620 8 1 0.000380523 -0.001461760 -0.000172008 9 6 0.004006161 0.002204572 0.002664946 10 8 -0.002558818 0.004098266 -0.000325734 11 8 -0.001745470 0.001117848 0.000580709 12 6 -0.009167041 0.003303823 -0.006574238 13 8 -0.003595694 -0.002860186 -0.002348679 14 8 -0.004027514 -0.000818864 -0.000959226 15 6 -0.001711227 -0.001703645 0.000871792 16 1 -0.000222829 -0.000229243 0.000096111 17 1 -0.000026241 -0.000098084 0.000075060 18 1 -0.000155937 -0.000212514 0.000098886 19 6 -0.000830838 0.000979465 0.000540560 20 1 -0.000058981 0.000092430 0.000047744 21 1 -0.000061364 0.000030771 0.000040262 22 1 -0.000052162 0.000102104 0.000056639 ------------------------------------------------------------------- Cartesian Forces: Max 0.030303068 RMS 0.005046814 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 = 0.002112794 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 1.94899 # 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 1.700301 1.057117 0.910163 2 1 0 2.192241 1.267434 1.864731 3 6 0 1.653334 1.982804 -0.092412 4 1 0 2.315490 2.834865 -0.181312 5 6 0 0.453451 1.793105 -0.888891 6 1 0 0.396034 1.850592 -1.967676 7 6 0 -0.505773 1.330401 -0.040262 8 1 0 -0.572998 1.622473 1.019162 9 6 0 1.390432 -0.396113 0.757244 10 8 0 0.940969 -1.193266 1.546463 11 8 0 1.925420 -0.799550 -0.452511 12 6 0 -1.470478 0.303833 -0.427327 13 8 0 -1.419371 -0.464663 -1.359329 14 8 0 -2.457379 0.268236 0.526908 15 6 0 -3.498531 -0.722951 0.338956 16 1 0 -3.798241 -0.769636 -0.713731 17 1 0 -3.118877 -1.691910 0.679194 18 1 0 -4.305947 -0.352871 0.979315 19 6 0 1.764913 -2.199205 -0.815988 20 1 0 1.886442 -2.845666 0.059448 21 1 0 0.768118 -2.313853 -1.258813 22 1 0 2.559732 -2.351034 -1.552878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094275 0.000000 3 C 1.365379 2.152344 0.000000 4 H 2.174893 2.580373 1.082756 0.000000 5 C 2.309309 3.298811 1.452612 2.247915 0.000000 6 H 3.257709 4.272444 2.261614 2.800750 1.081841 7 C 2.417593 3.303369 2.256123 3.200442 1.361755 8 H 2.345079 2.913346 2.514356 3.354756 2.173333 9 C 1.493748 2.153326 2.539741 3.489389 2.894887 10 O 2.458798 2.778852 3.644283 4.593512 3.884203 11 O 2.314038 3.116605 2.818723 3.665335 3.013135 12 C 3.522805 4.426914 3.562206 4.560723 2.476383 13 O 4.147140 5.141835 4.127553 5.120917 2.970907 14 O 4.249180 4.940358 4.496806 5.465294 3.578078 15 C 5.524742 6.218883 5.835144 6.836049 4.843171 16 H 6.017310 6.832568 6.138536 7.117134 4.967414 17 H 5.552925 6.194448 6.072305 7.124921 5.231228 18 H 6.169916 6.755427 6.489761 7.439902 5.545023 19 C 3.686110 4.403004 4.245611 5.103706 4.202831 20 H 3.998759 4.502238 4.836478 5.701796 4.946817 21 H 4.115442 4.960874 4.539313 5.483126 4.135573 22 H 4.291933 4.990833 4.662261 5.369767 4.695869 6 7 8 9 10 6 H 0.000000 7 C 2.190611 0.000000 8 H 3.148374 1.101001 0.000000 9 C 3.669019 2.685603 2.828135 0.000000 10 O 4.680940 3.313557 3.240143 1.208444 0.000000 11 O 3.414381 3.258427 3.778109 1.382924 2.262754 12 C 2.872108 1.460930 2.153280 3.174577 3.457199 13 O 3.004361 2.407666 3.275623 3.518462 3.813882 14 O 4.107160 2.293173 2.372165 3.911530 3.837219 15 C 5.206853 3.649200 3.810832 4.917697 4.624762 16 H 5.101952 3.962835 4.373476 5.406072 5.267641 17 H 5.648879 4.059593 4.193115 4.692446 4.181285 18 H 5.970647 4.279517 4.223563 5.700870 5.343973 19 C 4.427310 4.268007 4.841366 2.422072 2.696659 20 H 5.327793 4.813748 5.189813 2.594851 2.415690 21 H 4.240700 4.048241 4.741563 2.851226 3.025751 22 H 4.744187 5.023773 5.676103 3.244325 3.683305 11 12 13 14 15 11 O 0.000000 12 C 3.570743 0.000000 13 O 3.481680 1.209060 0.000000 14 O 4.616098 1.373247 2.274311 0.000000 15 C 5.481928 2.398849 2.696997 1.449750 0.000000 16 H 5.729697 2.579311 2.483712 2.101017 1.095516 17 H 5.246141 2.815066 2.924044 2.074354 1.094888 18 H 6.409336 3.232613 3.716729 2.001911 1.094961 19 C 1.454961 4.109015 3.666541 5.071428 5.587223 20 H 2.109552 4.628736 4.313990 5.365043 5.794996 21 H 2.069441 3.543298 2.866133 4.501091 4.825777 22 H 2.005059 4.955580 4.407848 6.029718 6.552270 16 17 18 19 20 16 H 0.000000 17 H 1.803431 0.000000 18 H 1.816002 1.814452 0.000000 19 C 5.744806 5.132671 6.594498 0.000000 20 H 6.101092 5.173824 6.738388 1.095020 0.000000 21 H 4.851118 4.387643 5.882245 1.096740 1.808670 22 H 6.605211 6.137034 7.585658 1.094439 1.815923 21 22 21 H 0.000000 22 H 1.815968 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2912824 0.7207499 0.6033384 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9104071111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173463133880 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=3.79D-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 0.029423522 -0.001788032 0.000288216 2 1 0.005209747 -0.001132185 -0.001277021 3 6 -0.002432900 0.002672480 0.011680230 4 1 -0.002084051 0.001744248 0.001417033 5 6 -0.000963155 -0.007891193 0.002310608 6 1 0.001359167 -0.001770431 0.000050671 7 6 -0.010453219 0.003492556 -0.008862972 8 1 0.000183546 -0.001210945 -0.000233508 9 6 0.004702085 0.002081218 0.002727593 10 8 -0.002631007 0.004453285 -0.000280614 11 8 -0.001677993 0.001053107 0.000502156 12 6 -0.009012661 0.003120673 -0.006532492 13 8 -0.003955395 -0.002829198 -0.002488884 14 8 -0.004264630 -0.000800305 -0.001186421 15 6 -0.001857752 -0.001820519 0.000911616 16 1 -0.000245534 -0.000249928 0.000103649 17 1 -0.000024605 -0.000101030 0.000082344 18 1 -0.000163989 -0.000225560 0.000108998 19 6 -0.000910899 0.000977483 0.000534952 20 1 -0.000068274 0.000091758 0.000047354 21 1 -0.000070216 0.000036518 0.000042767 22 1 -0.000061786 0.000096000 0.000053725 ------------------------------------------------------------------- Cartesian Forces: Max 0.029423522 RMS 0.004910741 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 = 0.002053355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.12617 # 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 1.717758 1.055998 0.910217 2 1 0 2.229287 1.259544 1.855813 3 6 0 1.651847 1.984435 -0.085463 4 1 0 2.301000 2.847288 -0.171296 5 6 0 0.453022 1.788434 -0.887409 6 1 0 0.405730 1.838209 -1.967313 7 6 0 -0.511874 1.332373 -0.045405 8 1 0 -0.572293 1.614630 1.017444 9 6 0 1.393458 -0.394902 0.758900 10 8 0 0.939769 -1.191168 1.546348 11 8 0 1.924684 -0.799091 -0.452305 12 6 0 -1.475851 0.305659 -0.431242 13 8 0 -1.421245 -0.465934 -1.360491 14 8 0 -2.459362 0.267880 0.526315 15 6 0 -3.499695 -0.724084 0.339517 16 1 0 -3.800087 -0.771506 -0.712960 17 1 0 -3.119046 -1.692646 0.679812 18 1 0 -4.307150 -0.354535 0.980135 19 6 0 1.764338 -2.198620 -0.815668 20 1 0 1.885915 -2.845013 0.059786 21 1 0 0.767577 -2.313567 -1.258496 22 1 0 2.559250 -2.350375 -1.552505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094187 0.000000 3 C 1.362981 2.151152 0.000000 4 H 2.172225 2.575896 1.083182 0.000000 5 C 2.316782 3.310605 1.455581 2.247001 0.000000 6 H 3.257829 4.275103 2.261758 2.799280 1.082085 7 C 2.441486 3.336749 2.260194 3.197355 1.359406 8 H 2.359640 2.945810 2.509971 3.344900 2.170239 9 C 1.494382 2.153838 2.537904 3.492949 2.891662 10 O 2.461642 2.786506 3.640648 4.594821 3.877902 11 O 2.310983 3.107760 2.820821 3.676501 3.008387 12 C 3.544243 4.457416 3.566559 4.559830 2.475330 13 O 4.162419 5.162196 4.132057 5.123156 2.969656 14 O 4.268120 4.973369 4.496985 5.459034 3.576685 15 C 5.542220 6.249413 5.835672 6.831083 4.841700 16 H 6.034989 6.861276 6.141055 7.114235 4.967158 17 H 5.568016 6.221179 6.071902 7.121256 5.228171 18 H 6.188215 6.789482 6.489678 7.432705 5.544300 19 C 3.684208 4.394529 4.247800 5.115116 4.197772 20 H 3.996173 4.493441 4.837299 5.712092 4.941578 21 H 4.118267 4.960104 4.542109 5.492523 4.130745 22 H 4.286781 4.975644 4.665423 5.384249 4.691300 6 7 8 9 10 6 H 0.000000 7 C 2.188972 0.000000 8 H 3.148855 1.101348 0.000000 9 C 3.659867 2.694564 2.822984 0.000000 10 O 4.669918 3.318012 3.230878 1.208283 0.000000 11 O 3.399680 3.262748 3.771088 1.382963 2.262387 12 C 2.872033 1.460227 2.151398 3.184361 3.462163 13 O 3.002523 2.406307 3.271703 3.524120 3.814455 14 O 4.110093 2.291881 2.369805 3.916325 3.837106 15 C 5.209526 3.647500 3.807736 4.922113 4.624224 16 H 5.106164 3.960339 4.371110 5.411203 5.267526 17 H 5.647854 4.058821 4.187842 4.696072 4.180472 18 H 5.975518 4.278026 4.222341 5.705042 5.343287 19 C 4.412266 4.271107 4.833324 2.422853 2.697034 20 H 5.313441 4.817781 5.181536 2.595057 2.416664 21 H 4.227363 4.049872 4.733485 2.853575 3.025984 22 H 4.727997 5.026509 5.668551 3.244310 3.683663 11 12 13 14 15 11 O 0.000000 12 C 3.575549 0.000000 13 O 3.482964 1.209066 0.000000 14 O 4.616924 1.373185 2.275127 0.000000 15 C 5.482380 2.397996 2.697522 1.449544 0.000000 16 H 5.730768 2.577155 2.484262 2.100874 1.095534 17 H 5.245888 2.815627 2.924071 2.074224 1.094900 18 H 6.409779 3.231733 3.717444 2.001917 1.094962 19 C 1.454793 4.113152 3.667012 5.071902 5.587374 20 H 2.109393 4.633499 4.314455 5.365556 5.794945 21 H 2.069414 3.546500 2.866198 4.501395 4.825941 22 H 2.004894 4.959213 4.408212 6.030193 6.552510 16 17 18 19 20 16 H 0.000000 17 H 1.803367 0.000000 18 H 1.815916 1.814477 0.000000 19 C 5.745436 5.132243 6.594583 0.000000 20 H 6.101409 5.173203 6.738218 1.095000 0.000000 21 H 4.851713 4.387303 5.882358 1.096741 1.808586 22 H 6.605969 6.136685 7.585849 1.094461 1.815910 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): 1.2919824 0.7193163 0.6024673 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7988718716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175752491648 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 0.028333473 -0.001874565 -0.000030468 2 1 0.005002098 -0.001084328 -0.001330670 3 6 -0.002452500 0.002744462 0.011306372 4 1 -0.001994121 0.001626792 0.001372086 5 6 -0.000405787 -0.007531970 0.002556739 6 1 0.001334349 -0.001669181 0.000099953 7 6 -0.009730891 0.003027574 -0.008090028 8 1 0.000007583 -0.000973799 -0.000277110 9 6 0.005315910 0.001952412 0.002747469 10 8 -0.002649818 0.004795667 -0.000225521 11 8 -0.001565561 0.000969187 0.000409351 12 6 -0.008753614 0.002901133 -0.006415286 13 8 -0.004303263 -0.002758494 -0.002616244 14 8 -0.004470694 -0.000767271 -0.001429583 15 6 -0.001988321 -0.001924823 0.000942587 16 1 -0.000266894 -0.000269346 0.000110544 17 1 -0.000022443 -0.000102952 0.000089266 18 1 -0.000169757 -0.000236257 0.000118822 19 6 -0.000989811 0.000957055 0.000520728 20 1 -0.000078092 0.000089446 0.000046255 21 1 -0.000079549 0.000042832 0.000045232 22 1 -0.000072297 0.000086427 0.000049508 ------------------------------------------------------------------- Cartesian Forces: Max 0.028333473 RMS 0.004749099 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 = 0.002032329 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.30335 # 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 1.735183 1.054793 0.910079 2 1 0 2.266139 1.251738 1.846212 3 6 0 1.650310 1.986161 -0.078483 4 1 0 2.286647 2.859305 -0.161230 5 6 0 0.452904 1.783808 -0.885710 6 1 0 0.415601 1.826078 -1.966568 7 6 0 -0.517765 1.334136 -0.050267 8 1 0 -0.572789 1.608158 1.015347 9 6 0 1.396965 -0.393721 0.760622 10 8 0 0.938525 -1.188827 1.546257 11 8 0 1.923981 -0.798657 -0.452137 12 6 0 -1.481251 0.307412 -0.435220 13 8 0 -1.423355 -0.467214 -1.361756 14 8 0 -2.461516 0.267528 0.525580 15 6 0 -3.500982 -0.725325 0.340118 16 1 0 -3.802162 -0.773592 -0.712110 17 1 0 -3.119205 -1.693423 0.680507 18 1 0 -4.308436 -0.356337 0.981061 19 6 0 1.763691 -2.198029 -0.815347 20 1 0 1.885292 -2.844358 0.060127 21 1 0 0.766943 -2.313219 -1.258148 22 1 0 2.558667 -2.349774 -1.552154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094097 0.000000 3 C 1.360847 2.150133 0.000000 4 H 2.169812 2.571870 1.083583 0.000000 5 C 2.323911 3.321795 1.458199 2.245926 0.000000 6 H 3.257495 4.276874 2.261636 2.797788 1.082327 7 C 2.464969 3.369502 2.264174 3.194242 1.357338 8 H 2.375716 2.979410 2.506297 3.335578 2.167237 9 C 1.494965 2.154416 2.536162 3.496216 2.888476 10 O 2.464389 2.794439 3.636890 4.595685 3.871285 11 O 2.307933 3.098968 2.823070 3.687390 3.003528 12 C 3.565649 4.487719 3.571014 4.558979 2.474599 13 O 4.177811 5.182492 4.136817 5.125535 2.968849 14 O 4.287179 5.006342 4.497300 5.452895 3.575568 15 C 5.559775 6.279872 5.836369 6.826242 4.840621 16 H 6.052824 6.889939 6.143873 7.111611 4.967496 17 H 5.583052 6.247781 6.071546 7.117520 5.225335 18 H 6.206582 6.823447 6.489730 7.425652 5.543953 19 C 3.682222 4.386028 4.250090 5.126206 4.192629 20 H 3.993536 4.484769 4.838217 5.722051 4.936220 21 H 4.120946 4.959189 4.544955 5.501612 4.125889 22 H 4.281564 4.960379 4.668741 5.398441 4.686671 6 7 8 9 10 6 H 0.000000 7 C 2.187553 0.000000 8 H 3.149004 1.101658 0.000000 9 C 3.650773 2.703557 2.819988 0.000000 10 O 4.658652 3.321899 3.223206 1.208132 0.000000 11 O 3.384959 3.266868 3.765651 1.382933 2.262064 12 C 2.872181 1.459677 2.149742 3.194644 3.467030 13 O 3.001124 2.405194 3.268218 3.530452 3.815199 14 O 4.113111 2.290725 2.367372 3.921781 3.837060 15 C 5.212493 3.646007 3.804654 4.927136 4.623725 16 H 5.110917 3.958260 4.368718 5.417025 5.267519 17 H 5.647012 4.058033 4.182916 4.700152 4.179630 18 H 5.980634 4.276743 4.220838 5.709780 5.342573 19 C 4.397282 4.273942 4.826763 2.423570 2.697510 20 H 5.299099 4.821481 5.174892 2.595145 2.417795 21 H 4.214152 4.051253 4.726612 2.856017 3.026282 22 H 4.711921 5.029044 5.662447 3.244168 3.684129 11 12 13 14 15 11 O 0.000000 12 C 3.580402 0.000000 13 O 3.484525 1.209077 0.000000 14 O 4.617928 1.373188 2.275887 0.000000 15 C 5.482998 2.397291 2.698061 1.449360 0.000000 16 H 5.732096 2.575241 2.484880 2.100748 1.095547 17 H 5.245684 2.816217 2.924095 2.074099 1.094912 18 H 6.410361 3.231004 3.718169 2.001945 1.094962 19 C 1.454598 4.117205 3.667635 5.072419 5.587552 20 H 2.109218 4.638172 4.315056 5.366118 5.794881 21 H 2.069368 3.549549 2.866335 4.501654 4.826080 22 H 2.004701 4.962773 4.408716 6.030712 6.552776 16 17 18 19 20 16 H 0.000000 17 H 1.803303 0.000000 18 H 1.815831 1.814498 0.000000 19 C 5.746164 5.131752 6.594667 0.000000 20 H 6.101767 5.172476 6.737999 1.094980 0.000000 21 H 4.852353 4.386875 5.882425 1.096744 1.808497 22 H 6.606827 6.136269 7.586045 1.094485 1.815901 21 22 21 H 0.000000 22 H 1.816053 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2927188 0.7178299 0.6015556 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6821997235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177953030613 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-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=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=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=3.41D-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 0.027094386 -0.001907880 -0.000334748 2 1 0.004756176 -0.001024629 -0.001364273 3 6 -0.002398265 0.002756577 0.010896806 4 1 -0.001888825 0.001504385 0.001322315 5 6 0.000072000 -0.007153684 0.002809316 6 1 0.001300852 -0.001570251 0.000146913 7 6 -0.009001377 0.002579994 -0.007332487 8 1 -0.000144165 -0.000758683 -0.000304726 9 6 0.005836067 0.001824966 0.002725210 10 8 -0.002614464 0.005122663 -0.000162437 11 8 -0.001411831 0.000868982 0.000307380 12 6 -0.008413056 0.002654500 -0.006234871 13 8 -0.004633269 -0.002653460 -0.002731902 14 8 -0.004645995 -0.000720980 -0.001682339 15 6 -0.002100170 -0.002015194 0.000964251 16 1 -0.000286492 -0.000287179 0.000116672 17 1 -0.000019754 -0.000103866 0.000095673 18 1 -0.000173194 -0.000244497 0.000128121 19 6 -0.001067428 0.000919325 0.000498829 20 1 -0.000088332 0.000085616 0.000044529 21 1 -0.000089266 0.000049639 0.000047629 22 1 -0.000083594 0.000073655 0.000044141 ------------------------------------------------------------------- Cartesian Forces: Max 0.027094386 RMS 0.004570660 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 = 0.000000324 at pt 33 Maximum DWI gradient std dev = 0.002038601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.48052 # 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 1.752549 1.053523 0.909745 2 1 0 2.302643 1.244076 1.835991 3 6 0 1.648761 1.987959 -0.071468 4 1 0 2.272498 2.870897 -0.151110 5 6 0 0.453071 1.779224 -0.883770 6 1 0 0.425632 1.814152 -1.965429 7 6 0 -0.523448 1.335693 -0.054856 8 1 0 -0.574400 1.602966 1.012959 9 6 0 1.400941 -0.392567 0.762393 10 8 0 0.937254 -1.186223 1.546195 11 8 0 1.923331 -0.798257 -0.452013 12 6 0 -1.486653 0.309075 -0.439243 13 8 0 -1.425718 -0.468493 -1.363133 14 8 0 -2.463846 0.267186 0.524687 15 6 0 -3.502395 -0.726676 0.340757 16 1 0 -3.804477 -0.775905 -0.711177 17 1 0 -3.119347 -1.694239 0.681280 18 1 0 -4.309799 -0.358276 0.982099 19 6 0 1.762964 -2.197441 -0.815027 20 1 0 1.884559 -2.843708 0.060467 21 1 0 0.766203 -2.312800 -1.257766 22 1 0 2.557966 -2.349256 -1.551833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094004 0.000000 3 C 1.358941 2.149261 0.000000 4 H 2.167628 2.568273 1.083961 0.000000 5 C 2.330661 3.332327 1.460507 2.244740 0.000000 6 H 3.256669 4.277727 2.261270 2.796315 1.082571 7 C 2.488019 3.401542 2.268087 3.191149 1.355510 8 H 2.393163 3.013894 2.503326 3.326790 2.164335 9 C 1.495499 2.155059 2.534490 3.499186 2.885306 10 O 2.467030 2.802610 3.632974 4.596079 3.864329 11 O 2.304916 3.090301 2.825455 3.697993 2.998581 12 C 3.586976 4.517707 3.575574 4.558198 2.474160 13 O 4.193315 5.202688 4.141857 5.128093 2.968480 14 O 4.306342 5.039171 4.497776 5.446923 3.574691 15 C 5.577391 6.310155 5.837258 6.821573 4.839908 16 H 6.070810 6.918476 6.147030 7.109323 4.968419 17 H 5.598014 6.274155 6.071248 7.113743 5.222690 18 H 6.224988 6.857190 6.489935 7.418785 5.543943 19 C 3.680179 4.377579 4.252469 5.136971 4.187412 20 H 3.990879 4.476300 4.839216 5.731665 4.930745 21 H 4.123483 4.958160 4.547828 5.510384 4.120994 22 H 4.276327 4.945157 4.672212 5.412349 4.682012 6 7 8 9 10 6 H 0.000000 7 C 2.186314 0.000000 8 H 3.148883 1.101934 0.000000 9 C 3.641683 2.712574 2.819026 0.000000 10 O 4.647097 3.325218 3.216988 1.207990 0.000000 11 O 3.370194 3.270811 3.761738 1.382843 2.261791 12 C 2.872514 1.459267 2.148314 3.205376 3.471773 13 O 3.000122 2.404323 3.265196 3.537461 3.816145 14 O 4.116172 2.289699 2.364894 3.927895 3.837103 15 C 5.215717 3.644722 3.801611 4.932759 4.623284 16 H 5.116188 3.956609 4.366357 5.423536 5.267647 17 H 5.646305 4.057225 4.178316 4.704671 4.178776 18 H 5.985957 4.275659 4.219080 5.715068 5.341841 19 C 4.382324 4.276515 4.821608 2.424229 2.698097 20 H 5.284732 4.824852 5.169781 2.595126 2.419097 21 H 4.201014 4.052370 4.720872 2.858536 3.026653 22 H 4.695943 5.031392 5.657732 3.243914 3.684715 11 12 13 14 15 11 O 0.000000 12 C 3.585294 0.000000 13 O 3.486404 1.209090 0.000000 14 O 4.619137 1.373252 2.276576 0.000000 15 C 5.483804 2.396747 2.698608 1.449199 0.000000 16 H 5.733712 2.573605 2.485567 2.100641 1.095555 17 H 5.245544 2.816830 2.924116 2.073980 1.094925 18 H 6.411097 3.230437 3.718896 2.001992 1.094961 19 C 1.454378 4.121147 3.668430 5.072982 5.587754 20 H 2.109031 4.642717 4.315810 5.366730 5.794796 21 H 2.069305 3.552404 2.866547 4.501854 4.826178 22 H 2.004486 4.966238 4.409378 6.031277 6.553063 16 17 18 19 20 16 H 0.000000 17 H 1.803241 0.000000 18 H 1.815750 1.814515 0.000000 19 C 5.746995 5.131189 6.594744 0.000000 20 H 6.102162 5.171630 6.737718 1.094960 0.000000 21 H 4.853033 4.386344 5.882428 1.096748 1.808403 22 H 6.607785 6.135774 7.586238 1.094513 1.815894 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): 1.2934971 0.7162904 0.6006036 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5607098938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180057980190 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=2.15D-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=8.71D-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 0.025755827 -0.001895747 -0.000611103 2 1 0.004483557 -0.000956433 -0.001377787 3 6 -0.002279875 0.002717275 0.010461385 4 1 -0.001773170 0.001381091 0.001269160 5 6 0.000469924 -0.006769701 0.003058875 6 1 0.001260292 -0.001476025 0.000190839 7 6 -0.008287600 0.002158844 -0.006601053 8 1 -0.000270880 -0.000570187 -0.000318784 9 6 0.006257021 0.001703932 0.002662484 10 8 -0.002525963 0.005431172 -0.000093370 11 8 -0.001221396 0.000755299 0.000201115 12 6 -0.008012893 0.002389706 -0.006003637 13 8 -0.004939606 -0.002519743 -0.002837115 14 8 -0.004791555 -0.000662924 -0.001937718 15 6 -0.002191401 -0.002090595 0.000976321 16 1 -0.000303955 -0.000303148 0.000121918 17 1 -0.000016543 -0.000103797 0.000101407 18 1 -0.000174390 -0.000250301 0.000136651 19 6 -0.001143688 0.000865924 0.000470407 20 1 -0.000098892 0.000080417 0.000042266 21 1 -0.000099267 0.000056862 0.000049931 22 1 -0.000095546 0.000058079 0.000037809 ------------------------------------------------------------------- Cartesian Forces: Max 0.025755827 RMS 0.004382104 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 = 0.002061731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.65770 # 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 1.769829 1.052210 0.909220 2 1 0 2.338653 1.236614 1.825226 3 6 0 1.647234 1.989806 -0.064415 4 1 0 2.258614 2.882050 -0.140935 5 6 0 0.453497 1.774678 -0.881566 6 1 0 0.435806 1.802386 -1.963885 7 6 0 -0.528932 1.337047 -0.059174 8 1 0 -0.577033 1.598945 1.010357 9 6 0 1.405372 -0.391435 0.764195 10 8 0 0.935980 -1.183336 1.546167 11 8 0 1.922756 -0.797898 -0.451938 12 6 0 -1.492032 0.310635 -0.443293 13 8 0 -1.428350 -0.469761 -1.364631 14 8 0 -2.466360 0.266861 0.523618 15 6 0 -3.503934 -0.728141 0.341432 16 1 0 -3.807041 -0.778456 -0.710159 17 1 0 -3.119467 -1.695091 0.682136 18 1 0 -4.311231 -0.360350 0.983255 19 6 0 1.762148 -2.196866 -0.814714 20 1 0 1.883701 -2.843074 0.060804 21 1 0 0.765344 -2.312300 -1.257346 22 1 0 2.557129 -2.348851 -1.551551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093908 0.000000 3 C 1.357233 2.148512 0.000000 4 H 2.165653 2.565084 1.084316 0.000000 5 C 2.337007 3.342163 1.462540 2.243492 0.000000 6 H 3.255320 4.277650 2.260679 2.794897 1.082818 7 C 2.510621 3.432797 2.271964 3.188124 1.353890 8 H 2.411826 3.049020 2.501053 3.318542 2.161538 9 C 1.495985 2.155770 2.532865 3.501855 2.882125 10 O 2.469549 2.810965 3.628869 4.595981 3.857010 11 O 2.301963 3.081831 2.827964 3.708307 2.993568 12 C 3.608179 4.547281 3.580245 4.557515 2.473983 13 O 4.208935 5.222759 4.147197 5.130865 2.968536 14 O 4.325593 5.071761 4.498441 5.441160 3.574020 15 C 5.595051 6.340168 5.838362 6.817119 4.839534 16 H 6.088941 6.946816 6.150559 7.107426 4.969916 17 H 5.612882 6.300209 6.071017 7.109953 5.220205 18 H 6.243404 6.890586 6.490312 7.412140 5.544234 19 C 3.678111 4.369259 4.254924 5.147412 4.182129 20 H 3.988234 4.468112 4.840282 5.740933 4.925158 21 H 4.125885 4.957050 4.550707 5.518832 4.116048 22 H 4.271118 4.930103 4.675835 5.425982 4.677354 6 7 8 9 10 6 H 0.000000 7 C 2.185219 0.000000 8 H 3.148546 1.102180 0.000000 9 C 3.632538 2.721603 2.819954 0.000000 10 O 4.635210 3.327975 3.212069 1.207856 0.000000 11 O 3.355366 3.274603 3.759269 1.382706 2.261573 12 C 2.872991 1.458983 2.147106 3.216501 3.476369 13 O 2.999472 2.403690 3.262645 3.545140 3.817327 14 O 4.119232 2.288792 2.362397 3.934659 3.837263 15 C 5.219157 3.643641 3.798623 4.938966 4.622923 16 H 5.121946 3.955393 4.364077 5.430724 5.267939 17 H 5.645683 4.056387 4.174012 4.709610 4.177929 18 H 5.991445 4.274763 4.217085 5.720884 5.341105 19 C 4.367356 4.278836 4.817762 2.424835 2.698807 20 H 5.270301 4.827899 5.166081 2.595013 2.420581 21 H 4.187892 4.053209 4.716173 2.861116 3.027105 22 H 4.680043 5.033569 5.654329 3.243563 3.685432 11 12 13 14 15 11 O 0.000000 12 C 3.590222 0.000000 13 O 3.488638 1.209105 0.000000 14 O 4.620579 1.373371 2.277182 0.000000 15 C 5.484821 2.396372 2.699159 1.449061 0.000000 16 H 5.735646 2.572276 2.486322 2.100552 1.095559 17 H 5.245483 2.817458 2.924135 2.073869 1.094937 18 H 6.412006 3.230038 3.719616 2.002051 1.094959 19 C 1.454137 4.124949 3.669412 5.073595 5.587974 20 H 2.108833 4.647103 4.316731 5.367394 5.794679 21 H 2.069227 3.555027 2.866837 4.501978 4.826218 22 H 2.004254 4.969588 4.410212 6.031891 6.553363 16 17 18 19 20 16 H 0.000000 17 H 1.803182 0.000000 18 H 1.815674 1.814527 0.000000 19 C 5.747930 5.130547 6.594803 0.000000 20 H 6.102588 5.170649 6.737360 1.094939 0.000000 21 H 4.853741 4.385692 5.882348 1.096753 1.808304 22 H 6.608839 6.135186 7.586419 1.094542 1.815889 21 22 21 H 0.000000 22 H 1.816147 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2943222 0.7146975 0.5996121 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4347121539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182063472275 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.06D-03 Max=2.10D-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 0.024357376 -0.001845990 -0.000849798 2 1 0.004194270 -0.000882838 -0.001371991 3 6 -0.002109402 0.002635403 0.010006961 4 1 -0.001651398 0.001259872 0.001213470 5 6 0.000791865 -0.006390231 0.003297272 6 1 0.001213910 -0.001387595 0.000231232 7 6 -0.007604102 0.001768730 -0.005901361 8 1 -0.000373361 -0.000409952 -0.000321793 9 6 0.006578172 0.001592792 0.002562159 10 8 -0.002386949 0.005717786 -0.000020322 11 8 -0.000999486 0.000630879 0.000094925 12 6 -0.007573064 0.002115297 -0.005733713 13 8 -0.005216922 -0.002362878 -0.002932976 14 8 -0.004908860 -0.000594799 -0.002188611 15 6 -0.002261025 -0.002150348 0.000978684 16 1 -0.000318966 -0.000317029 0.000126180 17 1 -0.000012823 -0.000102795 0.000106315 18 1 -0.000173541 -0.000253807 0.000144164 19 6 -0.001218565 0.000798873 0.000436797 20 1 -0.000109680 0.000074019 0.000039565 21 1 -0.000109445 0.000064430 0.000052119 22 1 -0.000108005 0.000040185 0.000030722 ------------------------------------------------------------------- Cartesian Forces: Max 0.024357376 RMS 0.004188533 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 = 0.002093219 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 2.83488 # 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 1.786997 1.050872 0.908511 2 1 0 2.374039 1.229399 1.814007 3 6 0 1.645764 1.991683 -0.057326 4 1 0 2.245048 2.892754 -0.130710 5 6 0 0.454156 1.770164 -0.879078 6 1 0 0.446099 1.790734 -1.961923 7 6 0 -0.534225 1.338201 -0.063222 8 1 0 -0.580596 1.595972 1.007610 9 6 0 1.410237 -0.390319 0.766007 10 8 0 0.934725 -1.180146 1.546179 11 8 0 1.922278 -0.797590 -0.451915 12 6 0 -1.497368 0.312076 -0.447351 13 8 0 -1.431264 -0.471004 -1.366257 14 8 0 -2.469064 0.266557 0.522357 15 6 0 -3.505597 -0.729721 0.342142 16 1 0 -3.809861 -0.781253 -0.709056 17 1 0 -3.119559 -1.695978 0.683076 18 1 0 -4.312725 -0.362554 0.984532 19 6 0 1.761236 -2.196314 -0.814409 20 1 0 1.882704 -2.842466 0.061134 21 1 0 0.764350 -2.311707 -1.256886 22 1 0 2.556139 -2.348587 -1.551318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093807 0.000000 3 C 1.355696 2.147870 0.000000 4 H 2.163867 2.562286 1.084646 0.000000 5 C 2.342930 3.351281 1.464335 2.242221 0.000000 6 H 3.253428 4.276645 2.259882 2.793565 1.083070 7 C 2.532765 3.463210 2.275835 3.185208 1.352447 8 H 2.431553 3.084561 2.499470 3.310842 2.158854 9 C 1.496424 2.156549 2.531260 3.504222 2.878902 10 O 2.471928 2.819444 3.624542 4.595369 3.849305 11 O 2.299102 3.073626 2.830584 3.718332 2.988513 12 C 3.629220 4.576354 3.585035 4.556955 2.474036 13 O 4.224675 5.242689 4.152858 5.133879 2.969004 14 O 4.344919 5.104024 4.499322 5.435647 3.573524 15 C 5.612739 6.369824 5.839703 6.812916 4.839468 16 H 6.107211 6.974897 6.154491 7.105964 4.971969 17 H 5.627637 6.325856 6.070860 7.106174 5.217845 18 H 6.261802 6.923521 6.490877 7.405753 5.544789 19 C 3.676048 4.361148 4.257443 5.157531 4.176791 20 H 3.985635 4.460276 4.841402 5.749857 4.919462 21 H 4.128157 4.955897 4.553570 5.526948 4.111037 22 H 4.265989 4.915340 4.679609 5.439353 4.672724 6 7 8 9 10 6 H 0.000000 7 C 2.184236 0.000000 8 H 3.148041 1.102396 0.000000 9 C 3.623279 2.730629 2.822612 0.000000 10 O 4.622949 3.330174 3.208284 1.207728 0.000000 11 O 3.340456 3.278277 3.758156 1.382531 2.261414 12 C 2.873573 1.458812 2.146107 3.227966 3.480800 13 O 2.999128 2.403290 3.260564 3.553476 3.818779 14 O 4.122249 2.287995 2.359900 3.942059 3.837570 15 C 5.222768 3.642756 3.795699 4.945734 4.622667 16 H 5.128156 3.954614 4.361914 5.438572 5.268425 17 H 5.645095 4.055509 4.169963 4.714942 4.177111 18 H 5.997053 4.274040 4.214872 5.727200 5.340378 19 C 4.352347 4.280913 4.815118 2.425394 2.699647 20 H 5.255772 4.830631 5.163661 2.594822 2.422257 21 H 4.174731 4.053759 4.712407 2.863738 3.027644 22 H 4.664209 5.035592 5.652147 3.243132 3.686289 11 12 13 14 15 11 O 0.000000 12 C 3.595186 0.000000 13 O 3.491264 1.209120 0.000000 14 O 4.622283 1.373535 2.277694 0.000000 15 C 5.486070 2.396168 2.699707 1.448947 0.000000 16 H 5.737927 2.571280 2.487145 2.100481 1.095559 17 H 5.245515 2.818093 2.924152 2.073769 1.094949 18 H 6.413104 3.229806 3.720321 2.002117 1.094958 19 C 1.453879 4.128589 3.670597 5.074260 5.588204 20 H 2.108626 4.651299 4.317831 5.368113 5.794518 21 H 2.069136 3.557380 2.867206 4.502012 4.826180 22 H 2.004010 4.972805 4.411230 6.032559 6.553668 16 17 18 19 20 16 H 0.000000 17 H 1.803127 0.000000 18 H 1.815605 1.814535 0.000000 19 C 5.748966 5.129811 6.594836 0.000000 20 H 6.103039 5.169515 6.736910 1.094918 0.000000 21 H 4.854463 4.384897 5.882162 1.096760 1.808203 22 H 6.609984 6.134490 7.586577 1.094574 1.815884 21 22 21 H 0.000000 22 H 1.816194 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2951982 0.7130510 0.5985816 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3045059557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183967884125 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=6.24D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=8.38D-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=3.36D-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 0.022930471 -0.001765971 -0.001044847 2 1 0.003896853 -0.000806574 -0.001348365 3 6 -0.001899919 0.002519617 0.009538683 4 1 -0.001527038 0.001142808 0.001155739 5 6 0.001043975 -0.006022890 0.003517795 6 1 0.001162686 -0.001305196 0.000267740 7 6 -0.006959171 0.001410961 -0.005236013 8 1 -0.000453394 -0.000277533 -0.000316107 9 6 0.006802833 0.001493682 0.002428254 10 8 -0.002201481 0.005978828 0.000054800 11 8 -0.000751727 0.000498410 -0.000007438 12 6 -0.007111068 0.001839279 -0.005436592 13 8 -0.005460512 -0.002187944 -0.003020181 14 8 -0.004999612 -0.000518423 -0.002428201 15 6 -0.002308907 -0.002194168 0.000971381 16 1 -0.000331276 -0.000328653 0.000129374 17 1 -0.000008622 -0.000100916 0.000110252 18 1 -0.000170935 -0.000255242 0.000150429 19 6 -0.001292035 0.000720519 0.000399470 20 1 -0.000120608 0.000066607 0.000036531 21 1 -0.000119698 0.000072283 0.000054189 22 1 -0.000120812 0.000020515 0.000023106 ------------------------------------------------------------------- Cartesian Forces: Max 0.022930471 RMS 0.003993847 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 = 0.002126551 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.01205 # 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 1.804029 1.049527 0.907633 2 1 0 2.408681 1.222474 1.802432 3 6 0 1.644382 1.993568 -0.050206 4 1 0 2.231847 2.903002 -0.120447 5 6 0 0.455024 1.765673 -0.876292 6 1 0 0.456483 1.779155 -1.959535 7 6 0 -0.539337 1.339156 -0.066996 8 1 0 -0.584997 1.593921 1.004781 9 6 0 1.415513 -0.389209 0.767805 10 8 0 0.933520 -1.176636 1.546236 11 8 0 1.921923 -0.797343 -0.451949 12 6 0 -1.502645 0.313387 -0.451402 13 8 0 -1.434471 -0.472212 -1.368022 14 8 0 -2.471964 0.266282 0.520893 15 6 0 -3.507381 -0.731418 0.342882 16 1 0 -3.812938 -0.784302 -0.707868 17 1 0 -3.119616 -1.696894 0.684100 18 1 0 -4.314272 -0.364887 0.985932 19 6 0 1.760216 -2.195794 -0.814118 20 1 0 1.881551 -2.841896 0.061454 21 1 0 0.763207 -2.311007 -1.256381 22 1 0 2.554975 -2.348495 -1.551144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093700 0.000000 3 C 1.354310 2.147325 0.000000 4 H 2.162255 2.559865 1.084952 0.000000 5 C 2.348418 3.359673 1.465922 2.240964 0.000000 6 H 3.250983 4.274736 2.258897 2.792345 1.083328 7 C 2.554438 3.492734 2.279729 3.182441 1.351158 8 H 2.452193 3.120309 2.498569 3.303702 2.156288 9 C 1.496816 2.157396 2.529653 3.506286 2.875605 10 O 2.474147 2.827980 3.619965 4.594229 3.841195 11 O 2.296365 3.065752 2.833304 3.728070 2.983439 12 C 3.650065 4.604854 3.589951 4.556541 2.474294 13 O 4.240541 5.262467 4.158852 5.137159 2.969869 14 O 4.364305 5.135887 4.500442 5.430418 3.573172 15 C 5.630435 6.399045 5.841295 6.808996 4.839680 16 H 6.125610 7.002664 6.158849 7.104977 4.974559 17 H 5.642258 6.351019 6.070782 7.102429 5.215577 18 H 6.280152 6.955895 6.491644 7.399652 5.545570 19 C 3.674024 4.353320 4.260015 5.167334 4.171403 20 H 3.983115 4.452862 4.842564 5.758442 4.913658 21 H 4.130310 4.954737 4.556391 5.534722 4.105942 22 H 4.260992 4.900989 4.683535 5.452479 4.668147 6 7 8 9 10 6 H 0.000000 7 C 2.183336 0.000000 8 H 3.147406 1.102587 0.000000 9 C 3.613852 2.739631 2.826836 0.000000 10 O 4.610282 3.331822 3.205472 1.207607 0.000000 11 O 3.325459 3.281862 3.758305 1.382326 2.261316 12 C 2.874217 1.458744 2.145301 3.239715 3.485057 13 O 2.999042 2.403121 3.258943 3.562451 3.820536 14 O 4.125180 2.287295 2.357417 3.950077 3.838054 15 C 5.226502 3.642055 3.792841 4.953035 4.622541 16 H 5.134777 3.954271 4.359898 5.447055 5.269133 17 H 5.644485 4.054576 4.166124 4.720640 4.176344 18 H 6.002732 4.273471 4.212454 5.733987 5.339681 19 C 4.337271 4.282757 4.813560 2.425912 2.700625 20 H 5.241119 4.833053 5.162383 2.594571 2.424135 21 H 4.161482 4.054004 4.709456 2.866382 3.028278 22 H 4.648435 5.037483 5.651090 3.242638 3.687293 11 12 13 14 15 11 O 0.000000 12 C 3.600193 0.000000 13 O 3.494322 1.209134 0.000000 14 O 4.624280 1.373738 2.278106 0.000000 15 C 5.487572 2.396137 2.700248 1.448856 0.000000 16 H 5.740583 2.570632 2.488033 2.100427 1.095553 17 H 5.245657 2.818721 2.924169 2.073680 1.094959 18 H 6.414409 3.229741 3.721004 2.002182 1.094956 19 C 1.453609 4.132047 3.671998 5.074980 5.588437 20 H 2.108414 4.655278 4.319121 5.368887 5.794300 21 H 2.069037 3.559427 2.867651 4.501939 4.826041 22 H 2.003760 4.975875 4.412443 6.033284 6.553964 16 17 18 19 20 16 H 0.000000 17 H 1.803079 0.000000 18 H 1.815545 1.814537 0.000000 19 C 5.750099 5.128969 6.594831 0.000000 20 H 6.103503 5.168209 6.736353 1.094895 0.000000 21 H 4.855182 4.383938 5.881848 1.096767 1.808100 22 H 6.611212 6.133668 7.586699 1.094608 1.815879 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): 1.2961286 0.7113508 0.5975130 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1703836204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185771350364 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=8.26D-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 0.021500051 -0.001662305 -0.001193738 2 1 0.003598432 -0.000729940 -0.001308939 3 6 -0.001664412 0.002378032 0.009060845 4 1 -0.001402973 0.001031319 0.001096278 5 6 0.001233281 -0.005673172 0.003715158 6 1 0.001107449 -0.001228561 0.000300111 7 6 -0.006356612 0.001084622 -0.004606027 8 1 -0.000513279 -0.000171129 -0.000303803 9 6 0.006937246 0.001407524 0.002265893 10 8 -0.001974815 0.006210487 0.000130190 11 8 -0.000483926 0.000360559 -0.000102901 12 6 -0.006641777 0.001569007 -0.005122656 13 8 -0.005666495 -0.001999438 -0.003099020 14 8 -0.005065536 -0.000435688 -0.002650376 15 6 -0.002335655 -0.002222123 0.000954601 16 1 -0.000340708 -0.000337903 0.000131431 17 1 -0.000003998 -0.000098231 0.000113089 18 1 -0.000166909 -0.000254893 0.000155238 19 6 -0.001364039 0.000633439 0.000360004 20 1 -0.000131600 0.000058384 0.000033274 21 1 -0.000129921 0.000080379 0.000056151 22 1 -0.000133806 -0.000000367 0.000015197 ------------------------------------------------------------------- Cartesian Forces: Max 0.021500051 RMS 0.003801045 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 = 0.002156821 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.18923 # 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 1.820899 1.048194 0.906605 2 1 0 2.442476 1.215872 1.790606 3 6 0 1.643117 1.995442 -0.043063 4 1 0 2.219052 2.912790 -0.110167 5 6 0 0.456076 1.761196 -0.873193 6 1 0 0.466925 1.767616 -1.956715 7 6 0 -0.544276 1.339914 -0.070492 8 1 0 -0.590149 1.592663 1.001925 9 6 0 1.421173 -0.388097 0.769566 10 8 0 0.932392 -1.172791 1.546342 11 8 0 1.921715 -0.797167 -0.452041 12 6 0 -1.507850 0.314559 -0.455431 13 8 0 -1.437979 -0.473372 -1.369936 14 8 0 -2.475066 0.266044 0.519215 15 6 0 -3.509284 -0.733230 0.343648 16 1 0 -3.816272 -0.787608 -0.706598 17 1 0 -3.119629 -1.697835 0.685207 18 1 0 -4.315865 -0.367346 0.987452 19 6 0 1.759079 -2.195317 -0.813841 20 1 0 1.880224 -2.841375 0.061760 21 1 0 0.761898 -2.310188 -1.255829 22 1 0 2.553618 -2.348603 -1.551036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093587 0.000000 3 C 1.353054 2.146870 0.000000 4 H 2.160803 2.557809 1.085234 0.000000 5 C 2.353465 3.367342 1.467329 2.239747 0.000000 6 H 3.247986 4.271960 2.257741 2.791257 1.083595 7 C 2.575630 3.521330 2.283672 3.179858 1.350004 8 H 2.473598 3.156075 2.498342 3.297135 2.153847 9 C 1.497162 2.158310 2.528020 3.508048 2.872200 10 O 2.476183 2.836500 3.615113 4.592548 3.832664 11 O 2.293783 3.058265 2.836115 3.737522 2.978370 12 C 3.670686 4.632724 3.594998 4.556294 2.474730 13 O 4.256535 5.282093 4.165187 5.140719 2.971109 14 O 4.383737 5.167285 4.501823 5.425508 3.572936 15 C 5.648118 6.427763 5.843152 6.805384 4.840138 16 H 6.144126 7.030070 6.163649 7.104492 4.977661 17 H 5.656722 6.375626 6.070784 7.098732 5.213364 18 H 6.298425 6.987619 6.492626 7.393863 5.546540 19 C 3.672074 4.345848 4.262630 5.176823 4.165973 20 H 3.980708 4.445930 4.843760 5.766697 4.907749 21 H 4.132352 4.953606 4.559144 5.542142 4.100744 22 H 4.256185 4.887168 4.687614 5.465372 4.663646 6 7 8 9 10 6 H 0.000000 7 C 2.182497 0.000000 8 H 3.146674 1.102753 0.000000 9 C 3.604205 2.748583 2.832458 0.000000 10 O 4.597180 3.332925 3.203476 1.207491 0.000000 11 O 3.310374 3.285393 3.759623 1.382101 2.261280 12 C 2.874885 1.458769 2.144670 3.251695 3.489139 13 O 2.999166 2.403178 3.257765 3.572043 3.822633 14 O 4.127985 2.286679 2.354960 3.958694 3.838751 15 C 5.230309 3.641526 3.790046 4.960840 4.622572 16 H 5.141764 3.954357 4.358050 5.456143 5.270096 17 H 5.643799 4.053571 4.162445 4.726671 4.175656 18 H 6.008432 4.273039 4.209845 5.741212 5.339036 19 C 4.322113 4.284375 4.812969 2.426397 2.701747 20 H 5.226324 4.835170 5.162107 2.594281 2.426220 21 H 4.148100 4.053931 4.707199 2.869024 3.029010 22 H 4.632723 5.039257 5.651058 3.242099 3.688449 11 12 13 14 15 11 O 0.000000 12 C 3.605255 0.000000 13 O 3.497845 1.209147 0.000000 14 O 4.626601 1.373971 2.278415 0.000000 15 C 5.489350 2.396273 2.700778 1.448785 0.000000 16 H 5.743639 2.570344 2.488983 2.100388 1.095543 17 H 5.245921 2.819329 2.924186 2.073604 1.094969 18 H 6.415941 3.229838 3.721659 2.002241 1.094956 19 C 1.453332 4.135306 3.673624 5.075758 5.588660 20 H 2.108198 4.659019 4.320609 5.369718 5.794008 21 H 2.068933 3.561136 2.868165 4.501743 4.825776 22 H 2.003508 4.978785 4.413857 6.034068 6.554238 16 17 18 19 20 16 H 0.000000 17 H 1.803038 0.000000 18 H 1.815494 1.814534 0.000000 19 C 5.751320 5.128004 6.594777 0.000000 20 H 6.103966 5.166711 6.735670 1.094872 0.000000 21 H 4.855877 4.382790 5.881379 1.096776 1.807997 22 H 6.612509 6.132700 7.586771 1.094644 1.815873 21 22 21 H 0.000000 22 H 1.816283 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2971163 0.7095969 0.5964075 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0326383140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187475393403 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=5.04D-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=3.19D-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 0.020085899 -0.001540941 -0.001296870 2 1 0.003304823 -0.000654781 -0.001256160 3 6 -0.001415120 0.002218093 0.008577244 4 1 -0.001281520 0.000926352 0.001035368 5 6 0.001367047 -0.005344775 0.003885327 6 1 0.001048944 -0.001157171 0.000328165 7 6 -0.005797308 0.000787496 -0.004011682 8 1 -0.000555484 -0.000088188 -0.000286637 9 6 0.006989873 0.001334368 0.002081005 10 8 -0.001713213 0.006408867 0.000204260 11 8 -0.000201920 0.000219953 -0.000189024 12 6 -0.006177421 0.001310855 -0.004801050 13 8 -0.005831935 -0.001801111 -0.003169276 14 8 -0.005108279 -0.000348513 -0.002849949 15 6 -0.002342499 -0.002234616 0.000928633 16 1 -0.000347163 -0.000344720 0.000132305 17 1 0.000000977 -0.000094824 0.000114723 18 1 -0.000161825 -0.000253070 0.000158429 19 6 -0.001434453 0.000540388 0.000320017 20 1 -0.000142582 0.000049562 0.000029910 21 1 -0.000140009 0.000088684 0.000058034 22 1 -0.000146833 -0.000021907 0.000007229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020085899 RMS 0.003612414 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 = 0.002181052 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 3.36640 # 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 1.837580 1.046889 0.905449 2 1 0 2.475335 1.209621 1.778636 3 6 0 1.641992 1.997289 -0.035910 4 1 0 2.206698 2.922116 -0.099897 5 6 0 0.457286 1.756723 -0.869775 6 1 0 0.477384 1.756089 -1.953459 7 6 0 -0.549050 1.340472 -0.073700 8 1 0 -0.595967 1.592072 0.999089 9 6 0 1.427189 -0.386974 0.771265 10 8 0 0.931375 -1.168599 1.546503 11 8 0 1.921680 -0.797072 -0.452189 12 6 0 -1.512975 0.315586 -0.459426 13 8 0 -1.441791 -0.474471 -1.372006 14 8 0 -2.478376 0.265848 0.517315 15 6 0 -3.511299 -0.735155 0.344434 16 1 0 -3.819858 -0.791169 -0.705250 17 1 0 -3.119590 -1.698796 0.686390 18 1 0 -4.317499 -0.369927 0.989089 19 6 0 1.757813 -2.194893 -0.813582 20 1 0 1.878705 -2.840916 0.062049 21 1 0 0.760408 -2.309232 -1.255224 22 1 0 2.552046 -2.348939 -1.551004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093466 0.000000 3 C 1.351914 2.146499 0.000000 4 H 2.159501 2.556109 1.085492 0.000000 5 C 2.358071 3.374303 1.468581 2.238592 0.000000 6 H 3.244450 4.268368 2.256431 2.790311 1.083870 7 C 2.596330 3.548968 2.287684 3.177488 1.348967 8 H 2.495625 3.191686 2.498776 3.291158 2.151535 9 C 1.497461 2.159287 2.526338 3.509506 2.868652 10 O 2.478012 2.844930 3.609966 4.590319 3.823698 11 O 2.291386 3.051218 2.839008 3.746692 2.973331 12 C 3.691058 4.659918 3.600181 4.556229 2.475316 13 O 4.272659 5.301565 4.171866 5.144564 2.972702 14 O 4.403198 5.198162 4.503485 5.420944 3.572791 15 C 5.665768 6.455917 5.845281 6.802099 4.840808 16 H 6.162745 7.057075 6.168900 7.104529 4.981244 17 H 5.671006 6.399615 6.070867 7.095098 5.211171 18 H 6.316594 7.018614 6.493833 7.388409 5.547665 19 C 3.670230 4.338796 4.265276 5.186003 4.160505 20 H 3.978448 4.439537 4.844983 5.774629 4.901736 21 H 4.134291 4.952536 4.561803 5.549193 4.095418 22 H 4.251620 4.873985 4.691845 5.478047 4.659244 6 7 8 9 10 6 H 0.000000 7 C 2.181696 0.000000 8 H 3.145874 1.102896 0.000000 9 C 3.594297 2.757455 2.839311 0.000000 10 O 4.583628 3.333490 3.202146 1.207379 0.000000 11 O 3.295213 3.288899 3.762016 1.381862 2.261307 12 C 2.875537 1.458879 2.144198 3.263856 3.493050 13 O 2.999453 2.403457 3.257010 3.582222 3.825105 14 O 4.130624 2.286135 2.352539 3.967884 3.839696 15 C 5.234138 3.641151 3.787310 4.969112 4.622791 16 H 5.149062 3.954863 4.356385 5.465801 5.271344 17 H 5.642983 4.052476 4.158878 4.732999 4.175071 18 H 6.014103 4.272727 4.207059 5.748842 5.338470 19 C 4.306864 4.285773 4.813228 2.426855 2.703014 20 H 5.211375 4.836985 5.162696 2.593971 2.428514 21 H 4.134547 4.053520 4.705514 2.871643 3.029844 22 H 4.617083 5.040930 5.651949 3.241534 3.689760 11 12 13 14 15 11 O 0.000000 12 C 3.610390 0.000000 13 O 3.501867 1.209157 0.000000 14 O 4.629280 1.374225 2.278621 0.000000 15 C 5.491421 2.396570 2.701293 1.448732 0.000000 16 H 5.747116 2.570418 2.489993 2.100363 1.095529 17 H 5.246320 2.819901 2.924205 2.073540 1.094977 18 H 6.417717 3.230089 3.722284 2.002287 1.094957 19 C 1.453053 4.138355 3.675480 5.076596 5.588862 20 H 2.107982 4.662503 4.322299 5.370605 5.793627 21 H 2.068828 3.562476 2.868740 4.501406 4.825361 22 H 2.003259 4.981529 4.415473 6.034915 6.554474 16 17 18 19 20 16 H 0.000000 17 H 1.803005 0.000000 18 H 1.815455 1.814526 0.000000 19 C 5.752616 5.126899 6.594660 0.000000 20 H 6.104411 5.164997 6.734844 1.094848 0.000000 21 H 4.856524 4.381425 5.880730 1.096785 1.807895 22 H 6.613857 6.131563 7.586778 1.094681 1.815866 21 22 21 H 0.000000 22 H 1.816323 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2981633 0.7077900 0.5952661 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8915728158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189082632650 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.20D-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=5.03D-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=8.06D-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 0.018703758 -0.001407108 -0.001357046 2 1 0.003020642 -0.000582493 -0.001192723 3 6 -0.001163018 0.002046502 0.008091438 4 1 -0.001164516 0.000828500 0.000973329 5 6 0.001452280 -0.005039866 0.004025383 6 1 0.000987894 -0.001090435 0.000351777 7 6 -0.005280349 0.000516762 -0.003453041 8 1 -0.000582443 -0.000025835 -0.000266056 9 6 0.006970679 0.001273493 0.001880018 10 8 -0.001423713 0.006570165 0.000275686 11 8 0.000088562 0.000079177 -0.000263906 12 6 -0.005727645 0.001070083 -0.004479461 13 8 -0.005954951 -0.001595994 -0.003230335 14 8 -0.005129404 -0.000258825 -0.003022860 15 6 -0.002331157 -0.002232340 0.000893869 16 1 -0.000350624 -0.000349093 0.000131970 17 1 0.000006203 -0.000090788 0.000115085 18 1 -0.000156036 -0.000250077 0.000159887 19 6 -0.001503080 0.000444211 0.000281116 20 1 -0.000153483 0.000040367 0.000026558 21 1 -0.000149857 0.000097174 0.000059882 22 1 -0.000159741 -0.000043578 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.018703758 RMS 0.003429680 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 = 0.002197253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.54358 # 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 1.854047 1.045629 0.904189 2 1 0 2.507182 1.203741 1.766627 3 6 0 1.641024 1.999092 -0.028762 4 1 0 2.194813 2.930978 -0.089673 5 6 0 0.458632 1.752243 -0.866034 6 1 0 0.487815 1.744555 -1.949768 7 6 0 -0.553665 1.340828 -0.076610 8 1 0 -0.602366 1.592028 0.996318 9 6 0 1.433531 -0.385831 0.772879 10 8 0 0.930501 -1.164051 1.546723 11 8 0 1.921844 -0.797066 -0.452395 12 6 0 -1.518014 0.316465 -0.463375 13 8 0 -1.445908 -0.475496 -1.374243 14 8 0 -2.481897 0.265702 0.515189 15 6 0 -3.513420 -0.737190 0.345233 16 1 0 -3.823688 -0.794985 -0.703832 17 1 0 -3.119490 -1.699771 0.687645 18 1 0 -4.319169 -0.372630 0.990832 19 6 0 1.756408 -2.194532 -0.813342 20 1 0 1.876974 -2.840530 0.062321 21 1 0 0.758720 -2.308125 -1.254563 22 1 0 2.550238 -2.349531 -1.551053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093337 0.000000 3 C 1.350876 2.146214 0.000000 4 H 2.158338 2.554755 1.085726 0.000000 5 C 2.362239 3.380579 1.469698 2.237515 0.000000 6 H 3.240395 4.264026 2.254983 2.789515 1.084155 7 C 2.616522 3.575626 2.291782 3.175355 1.348035 8 H 2.518135 3.226984 2.499858 3.285783 2.149358 9 C 1.497716 2.160324 2.524587 3.510664 2.864930 10 O 2.479612 2.853195 3.604507 4.587542 3.814293 11 O 2.289201 3.044652 2.841976 3.755581 2.968344 12 C 3.711159 4.686403 3.605502 4.556359 2.476029 13 O 4.288912 5.320885 4.178882 5.148691 2.974620 14 O 4.422670 5.228472 4.505441 5.416748 3.572714 15 C 5.683360 6.483457 5.847684 6.799156 4.841657 16 H 6.181445 7.083643 6.174599 7.105093 4.985273 17 H 5.685084 6.422929 6.071024 7.091535 5.208961 18 H 6.334632 7.048820 6.495271 7.383310 5.548911 19 C 3.668526 4.332223 4.267946 5.194877 4.155001 20 H 3.976367 4.433728 4.846226 5.782251 4.895620 21 H 4.136135 4.951556 4.564337 5.555855 4.089939 22 H 4.247353 4.861543 4.696229 5.490513 4.654957 6 7 8 9 10 6 H 0.000000 7 C 2.180917 0.000000 8 H 3.145026 1.103018 0.000000 9 C 3.584094 2.766212 2.847231 0.000000 10 O 4.569618 3.333523 3.201343 1.207270 0.000000 11 O 3.280000 3.292408 3.765391 1.381615 2.261395 12 C 2.876135 1.459066 2.143870 3.276150 3.496805 13 O 2.999856 2.403950 3.256651 3.592957 3.827984 14 O 4.133063 2.285650 2.350162 3.977621 3.840926 15 C 5.237936 3.640914 3.784627 4.977816 4.623226 16 H 5.156615 3.955775 4.354912 5.475987 5.272904 17 H 5.641984 4.051269 4.155374 4.739589 4.174618 18 H 6.019693 4.272515 4.204109 5.756842 5.338014 19 C 4.291526 4.286954 4.814220 2.427292 2.704425 20 H 5.196274 4.838497 5.164014 2.593662 2.431016 21 H 4.120791 4.052750 4.704276 2.874214 3.030778 22 H 4.601533 5.042514 5.653662 3.240959 3.691222 11 12 13 14 15 11 O 0.000000 12 C 3.615618 0.000000 13 O 3.506417 1.209165 0.000000 14 O 4.632346 1.374495 2.278728 0.000000 15 C 5.493804 2.397015 2.701793 1.448696 0.000000 16 H 5.751032 2.570851 2.491057 2.100351 1.095511 17 H 5.246867 2.820422 2.924228 2.073488 1.094983 18 H 6.419758 3.230487 3.722874 2.002317 1.094959 19 C 1.452777 4.141185 3.677569 5.077496 5.589027 20 H 2.107769 4.665717 4.324193 5.371547 5.793136 21 H 2.068727 3.563421 2.869362 4.500912 4.824766 22 H 2.003017 4.984100 4.417290 6.035825 6.554654 16 17 18 19 20 16 H 0.000000 17 H 1.802981 0.000000 18 H 1.815426 1.814513 0.000000 19 C 5.753972 5.125634 6.594468 0.000000 20 H 6.104817 5.163043 6.733859 1.094822 0.000000 21 H 4.857094 4.379815 5.879873 1.096795 1.807797 22 H 6.615235 6.130234 7.586704 1.094719 1.815857 21 22 21 H 0.000000 22 H 1.816358 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2992712 0.7059311 0.5940905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7475076811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190596543790 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=2.95D-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 0.017366146 -0.001265364 -0.001378924 2 1 0.002749435 -0.000514052 -0.001121396 3 6 -0.000917506 0.001869166 0.007606822 4 1 -0.001053403 0.000738101 0.000910573 5 6 0.001495536 -0.004759298 0.004133394 6 1 0.000925027 -0.001027789 0.000370885 7 6 -0.004803872 0.000269573 -0.002930192 8 1 -0.000596427 0.000018828 -0.000243224 9 6 0.006890433 0.001223455 0.001669728 10 8 -0.001113776 0.006691004 0.000343284 11 8 0.000382027 -0.000059284 -0.000326172 12 6 -0.005299709 0.000850698 -0.004164003 13 8 -0.006034759 -0.001386514 -0.003281336 14 8 -0.005130377 -0.000168531 -0.003166268 15 6 -0.002303690 -0.002216223 0.000850792 16 1 -0.000351151 -0.000351062 0.000130420 17 1 0.000011553 -0.000086223 0.000114133 18 1 -0.000149869 -0.000246190 0.000159549 19 6 -0.001569625 0.000347738 0.000244846 20 1 -0.000164233 0.000031034 0.000023336 21 1 -0.000159363 0.000105833 0.000061745 22 1 -0.000172398 -0.000064899 -0.000007991 ------------------------------------------------------------------- Cartesian Forces: Max 0.017366146 RMS 0.003254098 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 = 0.002203887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.72075 # 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 1.870272 1.044428 0.902848 2 1 0 2.537956 1.198249 1.754682 3 6 0 1.640228 2.000838 -0.021636 4 1 0 2.183415 2.939378 -0.079536 5 6 0 0.460088 1.747744 -0.861970 6 1 0 0.498167 1.733001 -1.945650 7 6 0 -0.558127 1.340975 -0.079211 8 1 0 -0.609265 1.592410 0.993653 9 6 0 1.440167 -0.384658 0.774388 10 8 0 0.929802 -1.159148 1.547004 11 8 0 1.922231 -0.797160 -0.452653 12 6 0 -1.522965 0.317197 -0.467271 13 8 0 -1.450324 -0.476430 -1.376652 14 8 0 -2.485632 0.265613 0.512837 15 6 0 -3.515640 -0.739331 0.346036 16 1 0 -3.827749 -0.799050 -0.702352 17 1 0 -3.119321 -1.700755 0.688960 18 1 0 -4.320873 -0.375453 0.992671 19 6 0 1.754851 -2.194240 -0.813120 20 1 0 1.875012 -2.840227 0.062574 21 1 0 0.756818 -2.306848 -1.253838 22 1 0 2.548174 -2.350404 -1.551188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093199 0.000000 3 C 1.349929 2.146012 0.000000 4 H 2.157306 2.553739 1.085938 0.000000 5 C 2.365979 3.386199 1.470697 2.236526 0.000000 6 H 3.235853 4.259009 2.253414 2.788869 1.084450 7 C 2.636190 3.601286 2.295974 3.173475 1.347195 8 H 2.540991 3.261828 2.501568 3.281023 2.147319 9 C 1.497925 2.161414 2.522750 3.511526 2.861007 10 O 2.480961 2.861225 3.598728 4.584222 3.804446 11 O 2.287254 3.038602 2.845011 3.764192 2.963434 12 C 3.730972 4.712156 3.610960 4.556690 2.476843 13 O 4.305287 5.340055 4.186220 5.153088 2.976831 14 O 4.442135 5.258177 4.507703 5.412940 3.572684 15 C 5.700868 6.510340 5.850358 6.796561 4.842648 16 H 6.200203 7.109741 6.180738 7.106182 4.989707 17 H 5.698932 6.445523 6.071247 7.088048 5.206697 18 H 6.352512 7.078186 6.496945 7.378583 5.550247 19 C 3.666993 4.326181 4.270628 5.203446 4.149463 20 H 3.974497 4.428545 4.847486 5.789571 4.889404 21 H 4.137889 4.950692 4.566716 5.562108 4.084278 22 H 4.243434 4.849930 4.700766 5.502781 4.650801 6 7 8 9 10 6 H 0.000000 7 C 2.180146 0.000000 8 H 3.144149 1.103119 0.000000 9 C 3.573577 2.774818 2.856055 0.000000 10 O 4.555158 3.333035 3.200937 1.207163 0.000000 11 O 3.264768 3.295945 3.769658 1.381367 2.261544 12 C 2.876644 1.459324 2.143670 3.288537 3.500424 13 O 3.000327 2.404648 3.256659 3.604211 3.831302 14 O 4.135268 2.285213 2.347835 3.987877 3.842478 15 C 5.241650 3.640796 3.781990 4.986914 4.623908 16 H 5.164360 3.957075 4.353637 5.486659 5.274805 17 H 5.640751 4.049929 4.151886 4.746403 4.174324 18 H 6.025152 4.272390 4.201014 5.765181 5.337701 19 C 4.276108 4.287917 4.815827 2.427714 2.705976 20 H 5.181030 4.839702 5.165928 2.593374 2.433718 21 H 4.106809 4.051597 4.703362 2.876714 3.031807 22 H 4.586101 5.044016 5.656096 3.240392 3.692833 11 12 13 14 15 11 O 0.000000 12 C 3.620964 0.000000 13 O 3.511520 1.209170 0.000000 14 O 4.635829 1.374772 2.278740 0.000000 15 C 5.496516 2.397597 2.702277 1.448673 0.000000 16 H 5.755399 2.571633 2.492170 2.100350 1.095489 17 H 5.247572 2.820878 2.924256 2.073447 1.094989 18 H 6.422083 3.231019 3.723431 2.002328 1.094963 19 C 1.452510 4.143791 3.679890 5.078457 5.589139 20 H 2.107561 4.668652 4.326288 5.372541 5.792516 21 H 2.068633 3.563946 2.870016 4.500242 4.823962 22 H 2.002786 4.986496 4.419302 6.036799 6.554758 16 17 18 19 20 16 H 0.000000 17 H 1.802967 0.000000 18 H 1.815409 1.814495 0.000000 19 C 5.755366 5.124190 6.594186 0.000000 20 H 6.105161 5.160825 6.732695 1.094795 0.000000 21 H 4.857556 4.377930 5.878779 1.096805 1.807703 22 H 6.616616 6.128687 7.586531 1.094757 1.815847 21 22 21 H 0.000000 22 H 1.816389 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3004408 0.7040218 0.5928824 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6007866727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192021249042 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=5.00D-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=3.38D-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 0.016082946 -0.001119682 -0.001368435 2 1 0.002493780 -0.000450070 -0.001044910 3 6 -0.000686290 0.001691167 0.007126626 4 1 -0.000949269 0.000655303 0.000847597 5 6 0.001502897 -0.004502808 0.004208299 6 1 0.000861083 -0.000968741 0.000385481 7 6 -0.004365607 0.000043380 -0.002443305 8 1 -0.000599492 0.000048564 -0.000219063 9 6 0.006760207 0.001182356 0.001456897 10 8 -0.000791018 0.006768612 0.000406071 11 8 0.000673339 -0.000193105 -0.000374862 12 6 -0.004898684 0.000655452 -0.003859220 13 8 -0.006071690 -0.001174644 -0.003321352 14 8 -0.005112619 -0.000079513 -0.003278544 15 6 -0.002262407 -0.002187377 0.000799952 16 1 -0.000348882 -0.000350707 0.000127671 17 1 0.000016886 -0.000081234 0.000111869 18 1 -0.000143611 -0.000241645 0.000157411 19 6 -0.001633711 0.000253694 0.000212610 20 1 -0.000174759 0.000021791 0.000020358 21 1 -0.000168418 0.000114649 0.000063687 22 1 -0.000184681 -0.000085442 -0.000014839 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082946 RMS 0.003086515 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 = 0.002200254 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 3.89793 # 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 1.886230 1.043302 0.901451 2 1 0 2.567610 1.193158 1.742895 3 6 0 1.639610 2.002513 -0.014553 4 1 0 2.172517 2.947320 -0.069530 5 6 0 0.461629 1.743215 -0.857590 6 1 0 0.508385 1.721423 -1.941117 7 6 0 -0.562436 1.340907 -0.081491 8 1 0 -0.616582 1.593108 0.991130 9 6 0 1.447069 -0.383448 0.775773 10 8 0 0.929312 -1.153893 1.547351 11 8 0 1.922866 -0.797360 -0.452961 12 6 0 -1.527831 0.317786 -0.471106 13 8 0 -1.455033 -0.477258 -1.379240 14 8 0 -2.489582 0.265586 0.510261 15 6 0 -3.517952 -0.741572 0.346833 16 1 0 -3.832023 -0.803353 -0.700823 17 1 0 -3.119076 -1.701739 0.690323 18 1 0 -4.322609 -0.378395 0.994590 19 6 0 1.753130 -2.194025 -0.812914 20 1 0 1.872798 -2.840017 0.062808 21 1 0 0.754686 -2.305381 -1.253044 22 1 0 2.545832 -2.351578 -1.551413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093052 0.000000 3 C 1.349062 2.145894 0.000000 4 H 2.156397 2.553051 1.086128 0.000000 5 C 2.369302 3.391200 1.471593 2.235630 0.000000 6 H 3.230866 4.253400 2.251739 2.788368 1.084754 7 C 2.655317 3.625935 2.300263 3.171857 1.346436 8 H 2.564059 3.296087 2.503880 3.276883 2.145422 9 C 1.498090 2.162550 2.520812 3.512097 2.856862 10 O 2.482044 2.868956 3.592626 4.580372 3.794167 11 O 2.285566 3.033090 2.848109 3.772529 2.958625 12 C 3.750480 4.737163 3.616550 4.557224 2.477735 13 O 4.321770 5.359074 4.193858 5.157731 2.979297 14 O 4.461569 5.287246 4.510274 5.409530 3.572681 15 C 5.718265 6.536531 5.853294 6.794315 4.843745 16 H 6.218989 7.135342 6.187294 7.107782 4.994500 17 H 5.712523 6.467360 6.071526 7.084637 5.204344 18 H 6.370210 7.106677 6.498857 7.374238 5.551642 19 C 3.665659 4.320711 4.273312 5.211711 4.143891 20 H 3.972867 4.424021 4.848758 5.796604 4.883088 21 H 4.139555 4.949961 4.568905 5.567927 4.078406 22 H 4.239909 4.839224 4.705452 5.514858 4.646786 6 7 8 9 10 6 H 0.000000 7 C 2.179371 0.000000 8 H 3.143261 1.103201 0.000000 9 C 3.562737 2.783237 2.865625 0.000000 10 O 4.540267 3.332036 3.200809 1.207059 0.000000 11 O 3.249559 3.299531 3.774723 1.381120 2.261750 12 C 2.877031 1.459645 2.143585 3.300979 3.503934 13 O 3.000819 2.405537 3.257003 3.615947 3.835083 14 O 4.137211 2.284814 2.345565 3.998620 3.844387 15 C 5.245231 3.640776 3.779391 4.996366 4.624868 16 H 5.172229 3.958739 4.352561 5.497769 5.277070 17 H 5.639236 4.048432 4.148371 4.753407 4.174216 18 H 6.030432 4.272335 4.197793 5.773828 5.337566 19 C 4.260629 4.288657 4.817934 2.428125 2.707657 20 H 5.165663 4.840591 5.168307 2.593125 2.436606 21 H 4.092585 4.050033 4.702649 2.879118 3.032924 22 H 4.570820 5.045439 5.659146 3.239848 3.694581 11 12 13 14 15 11 O 0.000000 12 C 3.626457 0.000000 13 O 3.517195 1.209174 0.000000 14 O 4.639757 1.375053 2.278667 0.000000 15 C 5.499572 2.398300 2.702744 1.448662 0.000000 16 H 5.760227 2.572745 2.493325 2.100358 1.095464 17 H 5.248446 2.821251 2.924292 2.073416 1.094993 18 H 6.424710 3.231673 3.723954 2.002317 1.094970 19 C 1.452257 4.146171 3.682434 5.079477 5.589181 20 H 2.107362 4.671302 4.328579 5.373579 5.791747 21 H 2.068551 3.564031 2.870682 4.499377 4.822919 22 H 2.002568 4.988717 4.421497 6.037834 6.554765 16 17 18 19 20 16 H 0.000000 17 H 1.802964 0.000000 18 H 1.815403 1.814472 0.000000 19 C 5.756776 5.122545 6.593800 0.000000 20 H 6.105417 5.158320 6.731335 1.094768 0.000000 21 H 4.857874 4.375739 5.877420 1.096816 1.807616 22 H 6.617970 6.126896 7.586242 1.094797 1.815835 21 22 21 H 0.000000 22 H 1.816414 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3016722 0.7020645 0.5916439 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4517788463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193361320254 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.08D-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=4.98D-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=7.82D-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 0.014861789 -0.000973472 -0.001332235 2 1 0.002255410 -0.000390858 -0.000965843 3 6 -0.000475322 0.001516707 0.006653884 4 1 -0.000852897 0.000580092 0.000784981 5 6 0.001479958 -0.004269229 0.004249863 6 1 0.000796799 -0.000912875 0.000395632 7 6 -0.003963199 -0.000163827 -0.001992589 8 1 -0.000593470 0.000065914 -0.000194290 9 6 0.006590915 0.001148016 0.001247883 10 8 -0.000462897 0.006801066 0.000463278 11 8 0.000957800 -0.000320213 -0.000409373 12 6 -0.004527687 0.000485807 -0.003568258 13 8 -0.006067147 -0.000962018 -0.003349490 14 8 -0.005077561 0.000006442 -0.003359184 15 6 -0.002209749 -0.002147085 0.000741981 16 1 -0.000344023 -0.000348145 0.000123760 17 1 0.000022035 -0.000075933 0.000108327 18 1 -0.000137499 -0.000236622 0.000153518 19 6 -0.001694876 0.000164602 0.000185614 20 1 -0.000184984 0.000012863 0.000017728 21 1 -0.000176920 0.000123608 0.000065764 22 1 -0.000196476 -0.000104841 -0.000020950 ------------------------------------------------------------------- Cartesian Forces: Max 0.014861789 RMS 0.002927429 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 = 0.002186326 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.07510 # 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 1.901896 1.042264 0.900020 2 1 0 2.596115 1.188476 1.731348 3 6 0 1.639171 2.004107 -0.007536 4 1 0 2.162121 2.954812 -0.059703 5 6 0 0.463230 1.738645 -0.852906 6 1 0 0.518413 1.709822 -1.936186 7 6 0 -0.566596 1.340617 -0.083440 8 1 0 -0.624236 1.594012 0.988783 9 6 0 1.454205 -0.382194 0.777020 10 8 0 0.929060 -1.148298 1.547765 11 8 0 1.923772 -0.797675 -0.453310 12 6 0 -1.532615 0.318240 -0.474873 13 8 0 -1.460019 -0.477964 -1.382009 14 8 0 -2.493746 0.265627 0.507469 15 6 0 -3.520347 -0.743903 0.347614 16 1 0 -3.836489 -0.807881 -0.699258 17 1 0 -3.118750 -1.702719 0.691719 18 1 0 -4.324378 -0.381455 0.996569 19 6 0 1.751236 -2.193891 -0.812722 20 1 0 1.870313 -2.839909 0.063026 21 1 0 0.752310 -2.303704 -1.252172 22 1 0 2.543193 -2.353072 -1.551729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092897 0.000000 3 C 1.348267 2.145859 0.000000 4 H 2.155604 2.552676 1.086295 0.000000 5 C 2.372226 3.395622 1.472399 2.234830 0.000000 6 H 3.225481 4.247288 2.249976 2.788004 1.085068 7 C 2.673885 3.649568 2.304646 3.170503 1.345751 8 H 2.587208 3.329644 2.506760 3.273361 2.143669 9 C 1.498211 2.163725 2.518764 3.512386 2.852481 10 O 2.482850 2.876333 3.586207 4.576014 3.783471 11 O 2.284153 3.028130 2.851262 3.780594 2.953943 12 C 3.769669 4.761421 3.622262 4.557955 2.478681 13 O 4.338343 5.377940 4.201765 5.162590 2.981977 14 O 4.480952 5.315658 4.513153 5.406524 3.572689 15 C 5.735527 6.562006 5.856477 6.792411 4.844913 16 H 6.237771 7.160425 6.194240 7.109867 4.999598 17 H 5.725836 6.488414 6.071847 7.081301 5.201868 18 H 6.387705 7.134270 6.501004 7.370282 5.553068 19 C 3.664544 4.315845 4.275988 5.219675 4.138286 20 H 3.971501 4.420178 4.850041 5.803361 4.876676 21 H 4.141132 4.949376 4.570873 5.573288 4.072292 22 H 4.236819 4.829488 4.710286 5.526752 4.642924 6 7 8 9 10 6 H 0.000000 7 C 2.178584 0.000000 8 H 3.142372 1.103264 0.000000 9 C 3.551581 2.791435 2.875787 0.000000 10 O 4.524975 3.330542 3.200852 1.206955 0.000000 11 O 3.234424 3.303185 3.780495 1.380879 2.262010 12 C 2.877265 1.460023 2.143603 3.313448 3.507369 13 O 3.001285 2.406599 3.257648 3.628123 3.839352 14 O 4.138871 2.284444 2.343360 4.009819 3.846687 15 C 5.248628 3.640835 3.776825 5.006136 4.626135 16 H 5.180153 3.960741 4.351682 5.509269 5.279721 17 H 5.637400 4.046758 4.144789 4.760565 4.174321 18 H 6.035488 4.272338 4.194470 5.782752 5.337647 19 C 4.245115 4.289166 4.820425 2.428529 2.709453 20 H 5.150198 4.841154 5.171021 2.592932 2.439663 21 H 4.078109 4.048027 4.702015 2.881402 3.034114 22 H 4.555727 5.046781 5.662709 3.239340 3.696453 11 12 13 14 15 11 O 0.000000 12 C 3.632126 0.000000 13 O 3.523455 1.209176 0.000000 14 O 4.644155 1.375331 2.278518 0.000000 15 C 5.502981 2.399107 2.703197 1.448660 0.000000 16 H 5.765518 2.574166 2.494515 2.100373 1.095436 17 H 5.249497 2.821530 2.924340 2.073394 1.094996 18 H 6.427656 3.232437 3.724446 2.002285 1.094978 19 C 1.452021 4.148327 3.685193 5.080552 5.589135 20 H 2.107173 4.673666 4.331053 5.374653 5.790807 21 H 2.068484 3.563659 2.871339 4.498298 4.821607 22 H 2.002365 4.990765 4.423860 6.038927 6.554651 16 17 18 19 20 16 H 0.000000 17 H 1.802970 0.000000 18 H 1.815408 1.814445 0.000000 19 C 5.758174 5.120679 6.593295 0.000000 20 H 6.105555 5.155502 6.729762 1.094739 0.000000 21 H 4.858012 4.373214 5.875767 1.096826 1.807537 22 H 6.619264 6.124836 7.585817 1.094836 1.815822 21 22 21 H 0.000000 22 H 1.816434 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3029646 0.7000619 0.5903772 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3008725075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194621627857 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=2.00D-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 0.013708276 -0.000829611 -0.001277217 2 1 0.002035321 -0.000336492 -0.000886519 3 6 -0.000288813 0.001349093 0.006191384 4 1 -0.000764788 0.000512314 0.000723338 5 6 0.001431881 -0.004056687 0.004258612 6 1 0.000732893 -0.000859835 0.000401475 7 6 -0.003594394 -0.000353479 -0.001578186 8 1 -0.000579989 0.000073173 -0.000169459 9 6 0.006392871 0.001118176 0.001048353 10 8 -0.000136402 0.006787493 0.000514341 11 8 0.001231276 -0.000438855 -0.000429422 12 6 -0.004188146 0.000342090 -0.003292967 13 8 -0.006023515 -0.000750107 -0.003365059 14 8 -0.005026652 0.000087641 -0.003408705 15 6 -0.002148216 -0.002096714 0.000677556 16 1 -0.000336839 -0.000343528 0.000118744 17 1 0.000026831 -0.000070434 0.000103580 18 1 -0.000131721 -0.000231257 0.000147969 19 6 -0.001752594 0.000082676 0.000164815 20 1 -0.000194828 0.000004455 0.000015534 21 1 -0.000184767 0.000132683 0.000068028 22 1 -0.000207685 -0.000122795 -0.000026194 ------------------------------------------------------------------- Cartesian Forces: Max 0.013708276 RMS 0.002777028 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 = 0.002162694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.25227 # 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 1.917246 1.041326 0.898575 2 1 0 2.623455 1.184211 1.720110 3 6 0 1.638907 2.005613 -0.000610 4 1 0 2.152221 2.961864 -0.050102 5 6 0 0.464865 1.734024 -0.847936 6 1 0 0.528193 1.698209 -1.930885 7 6 0 -0.570607 1.340096 -0.085049 8 1 0 -0.632146 1.595020 0.986641 9 6 0 1.461550 -0.380893 0.778120 10 8 0 0.929075 -1.142383 1.548248 11 8 0 1.924968 -0.798109 -0.453692 12 6 0 -1.537323 0.318569 -0.478565 13 8 0 -1.465265 -0.478529 -1.384961 14 8 0 -2.498122 0.265739 0.504471 15 6 0 -3.522818 -0.746318 0.348365 16 1 0 -3.841124 -0.812617 -0.697675 17 1 0 -3.118338 -1.703686 0.693131 18 1 0 -4.326183 -0.384631 0.998585 19 6 0 1.749157 -2.193838 -0.812538 20 1 0 1.867538 -2.839906 0.063231 21 1 0 0.749678 -2.301795 -1.251213 22 1 0 2.540239 -2.354899 -1.552132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092734 0.000000 3 C 1.347537 2.145907 0.000000 4 H 2.154918 2.552600 1.086443 0.000000 5 C 2.374772 3.399510 1.473125 2.234122 0.000000 6 H 3.219753 4.240765 2.248143 2.787766 1.085390 7 C 2.691876 3.672184 2.309111 3.169408 1.345131 8 H 2.610313 3.362392 2.510166 3.270444 2.142062 9 C 1.498290 2.164929 2.516602 3.512407 2.847860 10 O 2.483373 2.883314 3.579484 4.571177 3.772387 11 O 2.283025 3.023722 2.854465 3.788394 2.949411 12 C 3.788527 4.784933 3.628084 4.558874 2.479658 13 O 4.354983 5.396647 4.209901 5.167626 2.984826 14 O 4.500259 5.343400 4.516334 5.403918 3.572696 15 C 5.752626 6.586752 5.859890 6.790837 4.846117 16 H 6.256512 7.184970 6.201537 7.112401 5.004947 17 H 5.738850 6.508673 6.072195 7.078033 5.199238 18 H 6.404979 7.160959 6.503380 7.366716 5.554501 19 C 3.663666 4.311603 4.278642 5.227336 4.132646 20 H 3.970420 4.417033 4.851331 5.809857 4.870170 21 H 4.142615 4.948944 4.572582 5.578163 4.065905 22 H 4.234197 4.820767 4.715261 5.538468 4.639220 6 7 8 9 10 6 H 0.000000 7 C 2.177778 0.000000 8 H 3.141495 1.103310 0.000000 9 C 3.540131 2.799379 2.886394 0.000000 10 O 4.509327 3.328574 3.200966 1.206853 0.000000 11 O 3.219423 3.306919 3.786880 1.380647 2.262320 12 C 2.877324 1.460449 2.143712 3.325919 3.510764 13 O 3.001682 2.407816 3.258556 3.640700 3.844122 14 O 4.140230 2.284095 2.341227 4.021444 3.849410 15 C 5.251798 3.640951 3.774287 5.016188 4.627735 16 H 5.188061 3.963050 4.350997 5.521114 5.282774 17 H 5.635205 4.044886 4.141106 4.767848 4.174666 18 H 6.040280 4.272387 4.191070 5.791931 5.337982 19 C 4.229597 4.289433 4.823183 2.428926 2.711347 20 H 5.134670 4.841380 5.173942 2.592806 2.442862 21 H 4.063378 4.045548 4.701340 2.883543 3.035358 22 H 4.540866 5.048038 5.666679 3.238880 3.698432 11 12 13 14 15 11 O 0.000000 12 C 3.638000 0.000000 13 O 3.530308 1.209177 0.000000 14 O 4.649040 1.375603 2.278306 0.000000 15 C 5.506755 2.399998 2.703637 1.448665 0.000000 16 H 5.771270 2.575867 2.495733 2.100396 1.095406 17 H 5.250734 2.821701 2.924402 2.073378 1.094997 18 H 6.430938 3.233296 3.724910 2.002233 1.094988 19 C 1.451806 4.150262 3.688152 5.081674 5.588983 20 H 2.106999 4.675744 4.333698 5.375752 5.789676 21 H 2.068434 3.562816 2.871961 4.496983 4.819998 22 H 2.002180 4.992643 4.426373 6.040069 6.554394 16 17 18 19 20 16 H 0.000000 17 H 1.802987 0.000000 18 H 1.815421 1.814413 0.000000 19 C 5.759531 5.118574 6.592659 0.000000 20 H 6.105546 5.152352 6.727959 1.094709 0.000000 21 H 4.857933 4.370327 5.873795 1.096836 1.807467 22 H 6.620462 6.122482 7.585240 1.094875 1.815808 21 22 21 H 0.000000 22 H 1.816448 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3043170 0.6980177 0.5890847 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1484680593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195807158882 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=7.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.62D-07 Max=1.07D-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 0.012626164 -0.000690469 -0.001210044 2 1 0.001833884 -0.000286879 -0.000808941 3 6 -0.000129331 0.001190736 0.005741642 4 1 -0.000685172 0.000451685 0.000663274 5 6 0.001363357 -0.003862757 0.004235815 6 1 0.000670031 -0.000809343 0.000403220 7 6 -0.003257078 -0.000526448 -0.001200084 8 1 -0.000560485 0.000072384 -0.000144987 9 6 0.006175403 0.001090639 0.000863065 10 8 0.000182262 0.006728248 0.000558885 11 8 0.001490272 -0.000547681 -0.000435062 12 6 -0.003880040 0.000223556 -0.003034281 13 8 -0.005944036 -0.000540242 -0.003367558 14 8 -0.004961407 0.000162563 -0.003428436 15 6 -0.002080289 -0.002037715 0.000607421 16 1 -0.000327634 -0.000337033 0.000112695 17 1 0.000031098 -0.000064848 0.000097727 18 1 -0.000126418 -0.000225634 0.000140897 19 6 -0.001806289 0.000009721 0.000150875 20 1 -0.000204208 -0.000003264 0.000013839 21 1 -0.000191862 0.000141842 0.000070516 22 1 -0.000218222 -0.000139062 -0.000030479 ------------------------------------------------------------------- Cartesian Forces: Max 0.012626164 RMS 0.002635244 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 = 0.002130348 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.42944 # 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 1.932263 1.040498 0.897130 2 1 0 2.649630 1.180367 1.709236 3 6 0 1.638806 2.007025 0.006201 4 1 0 2.142800 2.968492 -0.040771 5 6 0 0.466508 1.729345 -0.842703 6 1 0 0.537668 1.686597 -1.925245 7 6 0 -0.574469 1.339338 -0.086312 8 1 0 -0.640229 1.596035 0.984733 9 6 0 1.469078 -0.379542 0.779069 10 8 0 0.929381 -1.136175 1.548800 11 8 0 1.926473 -0.798666 -0.454097 12 6 0 -1.541962 0.318786 -0.482179 13 8 0 -1.470750 -0.478935 -1.388093 14 8 0 -2.502704 0.265925 0.501279 15 6 0 -3.525356 -0.748806 0.349073 16 1 0 -3.845901 -0.817542 -0.696093 17 1 0 -3.117842 -1.704634 0.694539 18 1 0 -4.328028 -0.387922 1.000613 19 6 0 1.746884 -2.193867 -0.812355 20 1 0 1.864454 -2.840013 0.063428 21 1 0 0.746777 -2.299632 -1.250158 22 1 0 2.536953 -2.357068 -1.552620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092564 0.000000 3 C 1.346865 2.146033 0.000000 4 H 2.154332 2.552801 1.086571 0.000000 5 C 2.376966 3.402909 1.473780 2.233503 0.000000 6 H 3.213742 4.233923 2.246255 2.787642 1.085720 7 C 2.709275 3.693790 2.313645 3.168560 1.344569 8 H 2.633252 3.394239 2.514048 3.268111 2.140599 9 C 1.498330 2.166156 2.514325 3.512175 2.843007 10 O 2.483617 2.889873 3.572478 4.565897 3.760949 11 O 2.282186 3.019858 2.857714 3.795935 2.945055 12 C 3.807046 4.807709 3.633999 4.559963 2.480646 13 O 4.371661 5.415188 4.218221 5.172792 2.987795 14 O 4.519469 5.370467 4.519805 5.401704 3.572689 15 C 5.769539 6.610765 5.863509 6.789572 4.847323 16 H 6.275177 7.208965 6.209139 7.115339 5.010489 17 H 5.751552 6.528137 6.072554 7.074825 5.196430 18 H 6.422019 7.186751 6.505976 7.363533 5.555916 19 C 3.663034 4.307996 4.281263 5.234697 4.126969 20 H 3.969637 4.414594 4.852625 5.816104 4.863574 21 H 4.143994 4.948662 4.573997 5.582529 4.059214 22 H 4.232065 4.813091 4.720371 5.550013 4.635676 6 7 8 9 10 6 H 0.000000 7 C 2.176950 0.000000 8 H 3.140639 1.103339 0.000000 9 C 3.528422 2.807048 2.897305 0.000000 10 O 4.493380 3.326157 3.201065 1.206753 0.000000 11 O 3.204620 3.310746 3.793782 1.380425 2.262676 12 C 2.877188 1.460917 2.143903 3.338378 3.514160 13 O 3.001967 2.409163 3.259689 3.653636 3.849407 14 O 4.141279 2.283762 2.339174 4.033465 3.852582 15 C 5.254700 3.641104 3.771777 5.026492 4.629695 16 H 5.195883 3.965631 4.350501 5.533258 5.286245 17 H 5.632625 4.042801 4.137293 4.775232 4.175274 18 H 6.044772 4.272474 4.187624 5.801343 5.338608 19 C 4.214111 4.289447 4.826095 2.429317 2.713315 20 H 5.119119 4.841254 5.176946 2.592756 2.446172 21 H 4.048394 4.042565 4.700505 2.885520 3.036633 22 H 4.526281 5.049201 5.670950 3.238478 3.700496 11 12 13 14 15 11 O 0.000000 12 C 3.644108 0.000000 13 O 3.537753 1.209177 0.000000 14 O 4.654428 1.375867 2.278041 0.000000 15 C 5.510899 2.400955 2.704068 1.448676 0.000000 16 H 5.777475 2.577816 2.496970 2.100423 1.095375 17 H 5.252166 2.821753 2.924484 2.073366 1.094998 18 H 6.434568 3.234234 3.725350 2.002163 1.095000 19 C 1.451615 4.151981 3.691292 5.082835 5.588706 20 H 2.106840 4.677538 4.336495 5.376861 5.788332 21 H 2.068403 3.561493 2.872524 4.495413 4.818062 22 H 2.002013 4.994356 4.429011 6.041253 6.553971 16 17 18 19 20 16 H 0.000000 17 H 1.803014 0.000000 18 H 1.815443 1.814377 0.000000 19 C 5.760819 5.116213 6.591877 0.000000 20 H 6.105359 5.148850 6.725912 1.094679 0.000000 21 H 4.857599 4.367052 5.871478 1.096846 1.807407 22 H 6.621526 6.119812 7.584491 1.094914 1.815792 21 22 21 H 0.000000 22 H 1.816456 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3057273 0.6959355 0.5877689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9949649193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196922892695 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=2.10D-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 0.011617446 -0.000557930 -0.001136786 2 1 0.001650954 -0.000241814 -0.000734746 3 6 0.000002085 0.001043186 0.005306833 4 1 -0.000614030 0.000397812 0.000605343 5 6 0.001278686 -0.003684729 0.004183408 6 1 0.000608813 -0.000761134 0.000401149 7 6 -0.002949327 -0.000683174 -0.000857985 8 1 -0.000536247 0.000065363 -0.000121192 9 6 0.005946616 0.001063472 0.000695651 10 8 0.000487869 0.006624939 0.000596764 11 8 0.001731992 -0.000645778 -0.000426669 12 6 -0.003602280 0.000128733 -0.002792235 13 8 -0.005832606 -0.000333828 -0.003356870 14 8 -0.004883340 0.000229880 -0.003420397 15 6 -0.002008339 -0.001971546 0.000532359 16 1 -0.000316745 -0.000328849 0.000105700 17 1 0.000034670 -0.000059285 0.000090893 18 1 -0.000121688 -0.000219807 0.000132469 19 6 -0.001855365 -0.000052931 0.000144131 20 1 -0.000213038 -0.000010153 0.000012682 21 1 -0.000198114 0.000151039 0.000073246 22 1 -0.000228010 -0.000153468 -0.000033748 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617446 RMS 0.002501810 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 = 0.002091040 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.60661 # 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 1.946931 1.039789 0.895696 2 1 0 2.674657 1.176948 1.698760 3 6 0 1.638854 2.008338 0.012872 4 1 0 2.133833 2.974713 -0.031750 5 6 0 0.468134 1.724602 -0.837235 6 1 0 0.546786 1.675007 -1.919302 7 6 0 -0.578183 1.338337 -0.087227 8 1 0 -0.648406 1.596969 0.983083 9 6 0 1.476767 -0.378143 0.779869 10 8 0 0.929999 -1.129706 1.549421 11 8 0 1.928299 -0.799349 -0.454512 12 6 0 -1.546542 0.318906 -0.485707 13 8 0 -1.476450 -0.479164 -1.391402 14 8 0 -2.507486 0.266184 0.497912 15 6 0 -3.527955 -0.751357 0.349724 16 1 0 -3.850793 -0.822630 -0.694532 17 1 0 -3.117263 -1.705559 0.695921 18 1 0 -4.329919 -0.391322 1.002626 19 6 0 1.744409 -2.193973 -0.812165 20 1 0 1.861046 -2.840229 0.063624 21 1 0 0.743601 -2.297193 -1.248995 22 1 0 2.533321 -2.359585 -1.553184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092387 0.000000 3 C 1.346245 2.146233 0.000000 4 H 2.153839 2.553256 1.086682 0.000000 5 C 2.378836 3.405868 1.474372 2.232966 0.000000 6 H 3.207511 4.226852 2.244331 2.787617 1.086055 7 C 2.726073 3.714400 2.318227 3.167939 1.344058 8 H 2.655911 3.425107 2.518351 3.266332 2.139278 9 C 1.498332 2.167397 2.511940 3.511709 2.837939 10 O 2.483589 2.895995 3.565218 4.560217 3.749203 11 O 2.281630 3.016518 2.861002 3.803224 2.940899 12 C 3.825219 4.829767 3.639987 4.561200 2.481627 13 O 4.388345 5.433553 4.226674 5.178037 2.990835 14 O 4.538561 5.396863 4.523550 5.399863 3.572662 15 C 5.786248 6.634052 5.867307 6.788591 4.848502 16 H 6.293730 7.232403 6.216995 7.118627 5.016163 17 H 5.763932 6.546821 6.072910 7.071667 5.193423 18 H 6.438817 7.211668 6.508781 7.360721 5.557296 19 C 3.662652 4.305022 4.283835 5.241757 4.121255 20 H 3.969163 4.412861 4.853920 5.822118 4.856895 21 H 4.145256 4.948524 4.575082 5.586360 4.052192 22 H 4.230438 4.806473 4.725606 5.561392 4.632295 6 7 8 9 10 6 H 0.000000 7 C 2.176098 0.000000 8 H 3.139811 1.103352 0.000000 9 C 3.516506 2.814423 2.908389 0.000000 10 O 4.477199 3.323322 3.201072 1.206654 0.000000 11 O 3.190083 3.314673 3.801109 1.380215 2.263070 12 C 2.876843 1.461419 2.144164 3.350814 3.517595 13 O 3.002102 2.410615 3.261007 3.666894 3.855209 14 O 4.142015 2.283442 2.337212 4.045853 3.856227 15 C 5.257303 3.641277 3.769294 5.037018 4.632038 16 H 5.203552 3.968447 4.350188 5.545658 5.290141 17 H 5.629643 4.040489 4.133329 4.782697 4.176171 18 H 6.048936 4.272589 4.184163 5.810972 5.339563 19 C 4.198698 4.289194 4.829050 2.429700 2.715329 20 H 5.103590 4.840765 5.179911 2.592787 2.449557 21 H 4.033164 4.039046 4.699399 2.887312 3.037910 22 H 4.512016 5.050259 5.675417 3.238140 3.702620 11 12 13 14 15 11 O 0.000000 12 C 3.650477 0.000000 13 O 3.545786 1.209178 0.000000 14 O 4.660329 1.376118 2.277737 0.000000 15 C 5.515415 2.401959 2.704492 1.448691 0.000000 16 H 5.784121 2.579978 2.498219 2.100455 1.095342 17 H 5.253800 2.821679 2.924590 2.073356 1.094999 18 H 6.438558 3.235236 3.725771 2.002077 1.095013 19 C 1.451450 4.153492 3.694594 5.084023 5.588287 20 H 2.106698 4.679054 4.339425 5.377963 5.786758 21 H 2.068393 3.559681 2.873001 4.493567 4.815776 22 H 2.001866 4.995908 4.431751 6.042466 6.553359 16 17 18 19 20 16 H 0.000000 17 H 1.803050 0.000000 18 H 1.815471 1.814337 0.000000 19 C 5.762006 5.113583 6.590939 0.000000 20 H 6.104966 5.144982 6.723609 1.094649 0.000000 21 H 4.856976 4.363370 5.868793 1.096856 1.807357 22 H 6.622418 6.116807 7.583553 1.094951 1.815775 21 22 21 H 0.000000 22 H 1.816459 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3071934 0.6938197 0.5864321 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8407485352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197973667286 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.86D-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 0.010682491 -0.000433475 -0.001062621 2 1 0.001485962 -0.000201031 -0.000665190 3 6 0.000105716 0.000907238 0.004888749 4 1 -0.000551114 0.000350207 0.000550016 5 6 0.001181789 -0.003519793 0.004103926 6 1 0.000549747 -0.000714955 0.000395611 7 6 -0.002669348 -0.000823781 -0.000551207 8 1 -0.000508447 0.000053724 -0.000098315 9 6 0.005713285 0.001035195 0.000548459 10 8 0.000776280 0.006480346 0.000628119 11 8 0.001954346 -0.000732701 -0.000404943 12 6 -0.003352995 0.000055520 -0.002566328 13 8 -0.005693587 -0.000132295 -0.003333195 14 8 -0.004793957 0.000288501 -0.003387090 15 6 -0.001934570 -0.001899625 0.000453175 16 1 -0.000304516 -0.000319182 0.000097856 17 1 0.000037397 -0.000053845 0.000083220 18 1 -0.000117595 -0.000213797 0.000122864 19 6 -0.001899230 -0.000104441 0.000144589 20 1 -0.000221236 -0.000016120 0.000012073 21 1 -0.000203439 0.000160210 0.000076217 22 1 -0.000236982 -0.000165902 -0.000035985 ------------------------------------------------------------------- Cartesian Forces: Max 0.010682491 RMS 0.002376323 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 = 0.002046697 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.78378 # 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 1.961240 1.039205 0.894279 2 1 0 2.698564 1.173956 1.688702 3 6 0 1.639031 2.009549 0.019379 4 1 0 2.125287 2.980547 -0.023075 5 6 0 0.469718 1.719794 -0.831563 6 1 0 0.555497 1.663463 -1.913100 7 6 0 -0.581750 1.337090 -0.087793 8 1 0 -0.656601 1.597741 0.981712 9 6 0 1.484599 -0.376698 0.780526 10 8 0 0.930947 -1.123016 1.550110 11 8 0 1.930460 -0.800158 -0.454923 12 6 0 -1.551070 0.318944 -0.489146 13 8 0 -1.482339 -0.479200 -1.394881 14 8 0 -2.512461 0.266516 0.494386 15 6 0 -3.530609 -0.753959 0.350300 16 1 0 -3.855772 -0.827857 -0.693017 17 1 0 -3.116611 -1.706455 0.697256 18 1 0 -4.331864 -0.394829 1.004594 19 6 0 1.741727 -2.194150 -0.811957 20 1 0 1.857301 -2.840551 0.063827 21 1 0 0.740143 -2.294455 -1.247712 22 1 0 2.529331 -2.362446 -1.553816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092205 0.000000 3 C 1.345673 2.146500 0.000000 4 H 2.153429 2.553938 1.086776 0.000000 5 C 2.380414 3.408435 1.474908 2.232500 0.000000 6 H 3.201124 4.219637 2.242387 2.787677 1.086395 7 C 2.742262 3.734034 2.322834 3.167521 1.343593 8 H 2.678189 3.454932 2.523013 3.265064 2.138096 9 C 1.498302 2.168644 2.509456 3.511032 2.832683 10 O 2.483308 2.901682 3.557736 4.554183 3.737200 11 O 2.281348 3.013675 2.864323 3.810273 2.936969 12 C 3.843041 4.851129 3.646024 4.562560 2.482582 13 O 4.405002 5.451729 4.235204 5.183305 2.993898 14 O 4.557517 5.422602 4.527547 5.398373 3.572611 15 C 5.802737 6.656633 5.871257 6.787864 4.849625 16 H 6.312136 7.255284 6.225050 7.122206 5.021910 17 H 5.775989 6.564754 6.073248 7.068547 5.190205 18 H 6.455368 7.235745 6.511779 7.358264 5.558623 19 C 3.662515 4.302670 4.286345 5.248517 4.115501 20 H 3.969000 4.411825 4.855212 5.827911 4.850140 21 H 4.146383 4.948516 4.575802 5.589633 4.044812 22 H 4.229318 4.800906 4.730953 5.572611 4.629076 6 7 8 9 10 6 H 0.000000 7 C 2.175224 0.000000 8 H 3.139018 1.103350 0.000000 9 C 3.504442 2.821497 2.919524 0.000000 10 O 4.460858 3.320105 3.200922 1.206557 0.000000 11 O 3.175883 3.318707 3.808769 1.380016 2.263497 12 C 2.876283 1.461946 2.144486 3.363224 3.521111 13 O 3.002054 2.412145 3.262471 3.680438 3.861530 14 O 4.142441 2.283134 2.335351 4.058582 3.860363 15 C 5.259579 3.641452 3.766842 5.047745 4.634784 16 H 5.211005 3.971462 4.350050 5.558276 5.294470 17 H 5.626250 4.037943 4.129199 4.790232 4.177378 18 H 6.052751 4.272727 4.180720 5.820805 5.340882 19 C 4.183400 4.288661 4.831942 2.430072 2.717361 20 H 5.088130 4.839901 5.182726 2.592901 2.452976 21 H 4.017704 4.034963 4.697916 2.888902 3.039158 22 H 4.498116 5.051199 5.679977 3.237872 3.704777 11 12 13 14 15 11 O 0.000000 12 C 3.657132 0.000000 13 O 3.554396 1.209178 0.000000 14 O 4.666747 1.376356 2.277405 0.000000 15 C 5.520307 2.402990 2.704914 1.448708 0.000000 16 H 5.791194 2.582318 2.499472 2.100491 1.095309 17 H 5.255646 2.821473 2.924728 2.073347 1.094999 18 H 6.442917 3.236285 3.726176 2.001978 1.095027 19 C 1.451312 4.154800 3.698034 5.085226 5.587711 20 H 2.106574 4.680297 4.342464 5.379039 5.784937 21 H 2.068403 3.557377 2.873366 4.491426 4.813117 22 H 2.001738 4.997304 4.434565 6.043694 6.552538 16 17 18 19 20 16 H 0.000000 17 H 1.803095 0.000000 18 H 1.815505 1.814293 0.000000 19 C 5.763063 5.110677 6.589834 0.000000 20 H 6.104338 5.140739 6.721038 1.094618 0.000000 21 H 4.856030 4.359266 5.865723 1.096865 1.807318 22 H 6.623101 6.113453 7.582411 1.094988 1.815758 21 22 21 H 0.000000 22 H 1.816456 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087124 0.6916745 0.5850768 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6861708281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198964112286 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.009820211 -0.000318127 -0.000991690 2 1 0.001338026 -0.000164234 -0.000601144 3 6 0.000182979 0.000783050 0.004488818 4 1 -0.000495966 0.000308313 0.000497644 5 6 0.001076126 -0.003365175 0.004000410 6 1 0.000493245 -0.000670599 0.000386997 7 6 -0.002415476 -0.000948263 -0.000278714 8 1 -0.000478123 0.000038852 -0.000076538 9 6 0.005480668 0.001004683 0.000422697 10 8 0.001044561 0.006298364 0.000653287 11 8 0.002155969 -0.000808433 -0.000370945 12 6 -0.003129760 0.000001470 -0.002355754 13 8 -0.005531580 0.000062915 -0.003296997 14 8 -0.004694728 0.000337604 -0.003331294 15 6 -0.001860957 -0.001823301 0.000370689 16 1 -0.000291287 -0.000308235 0.000089268 17 1 0.000039149 -0.000048624 0.000074857 18 1 -0.000114171 -0.000207608 0.000112275 19 6 -0.001937318 -0.000144508 0.000151947 20 1 -0.000228722 -0.000021112 0.000011997 21 1 -0.000207768 0.000169279 0.000079401 22 1 -0.000245078 -0.000176311 -0.000037212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820211 RMS 0.002258299 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 = 0.001999519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 4.96095 # 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 1.975184 1.038752 0.892881 2 1 0 2.721394 1.171391 1.679063 3 6 0 1.639316 2.010658 0.025699 4 1 0 2.117123 2.986014 -0.014775 5 6 0 0.471235 1.714921 -0.825721 6 1 0 0.563758 1.651994 -1.906684 7 6 0 -0.585173 1.335596 -0.088014 8 1 0 -0.664739 1.598281 0.980636 9 6 0 1.492560 -0.375212 0.781053 10 8 0 0.932237 -1.116147 1.550865 11 8 0 1.932962 -0.801093 -0.455314 12 6 0 -1.555558 0.318917 -0.492489 13 8 0 -1.488389 -0.479025 -1.398521 14 8 0 -2.517618 0.266917 0.490723 15 6 0 -3.533314 -0.756601 0.350787 16 1 0 -3.860810 -0.833194 -0.691570 17 1 0 -3.115897 -1.707320 0.698519 18 1 0 -4.333872 -0.398434 1.006485 19 6 0 1.738832 -2.194388 -0.811720 20 1 0 1.853206 -2.840974 0.064047 21 1 0 0.736402 -2.291396 -1.246299 22 1 0 2.524973 -2.365648 -1.554504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092018 0.000000 3 C 1.345144 2.146829 0.000000 4 H 2.153095 2.554816 1.086857 0.000000 5 C 2.381735 3.410657 1.475394 2.232097 0.000000 6 H 3.194644 4.212357 2.240439 2.787808 1.086738 7 C 2.757843 3.752720 2.327443 3.167278 1.343167 8 H 2.699994 3.483666 2.527970 3.264262 2.137047 9 C 1.498241 2.169893 2.506886 3.510166 2.827276 10 O 2.482795 2.906948 3.550070 4.547846 3.725001 11 O 2.281324 3.011292 2.867672 3.817090 2.933287 12 C 3.860512 4.871823 3.652085 4.564012 2.483498 13 O 4.421596 5.469705 4.243756 5.188542 2.996936 14 O 4.576322 5.447703 4.531774 5.397207 3.572532 15 C 5.818995 6.678535 5.875330 6.787359 4.850671 16 H 6.330363 7.277614 6.233246 7.126015 5.027674 17 H 5.787728 6.581976 6.073557 7.065456 5.186768 18 H 6.471677 7.259028 6.514955 7.356140 5.559884 19 C 3.662612 4.300919 4.288775 5.254978 4.109708 20 H 3.969145 4.411474 4.856495 5.833494 4.843316 21 H 4.147355 4.948619 4.576123 5.592325 4.037051 22 H 4.228699 4.796372 4.736400 5.583672 4.626014 6 7 8 9 10 6 H 0.000000 7 C 2.174329 0.000000 8 H 3.138265 1.103335 0.000000 9 C 3.492302 2.828271 2.930606 0.000000 10 O 4.444437 3.316549 3.200564 1.206464 0.000000 11 O 3.162093 3.322853 3.816674 1.379830 2.263948 12 C 2.875506 1.462492 2.144861 3.375611 3.524745 13 O 3.001796 2.413726 3.264045 3.694236 3.868363 14 O 4.142568 2.282839 2.333603 4.071627 3.865005 15 C 5.261511 3.641616 3.764425 5.058656 4.637952 16 H 5.218186 3.974636 4.350082 5.571081 5.299234 17 H 5.622449 4.035162 4.124895 4.797833 4.178919 18 H 6.056202 4.272884 4.177329 5.830838 5.342599 19 C 4.168261 4.287836 4.834670 2.430428 2.719377 20 H 5.072792 4.838651 5.185283 2.593095 2.456387 21 H 4.002030 4.030292 4.695958 2.890275 3.040343 22 H 4.484623 5.052010 5.684534 3.237675 3.706936 11 12 13 14 15 11 O 0.000000 12 C 3.664093 0.000000 13 O 3.563567 1.209180 0.000000 14 O 4.673680 1.376579 2.277056 0.000000 15 C 5.525572 2.404033 2.705336 1.448727 0.000000 16 H 5.798676 2.584799 2.500719 2.100530 1.095276 17 H 5.257714 2.821134 2.924905 2.073337 1.094998 18 H 6.447651 3.237368 3.726570 2.001870 1.095042 19 C 1.451201 4.155913 3.701589 5.086427 5.586965 20 H 2.106468 4.681272 4.345592 5.380068 5.782856 21 H 2.068433 3.554581 2.873597 4.488970 4.810068 22 H 2.001631 4.998549 4.437426 6.044921 6.551489 16 17 18 19 20 16 H 0.000000 17 H 1.803147 0.000000 18 H 1.815542 1.814246 0.000000 19 C 5.763964 5.107490 6.588555 0.000000 20 H 6.103451 5.136118 6.718193 1.094588 0.000000 21 H 4.854734 4.354729 5.862254 1.096875 1.807288 22 H 6.623541 6.109740 7.581052 1.095023 1.815741 21 22 21 H 0.000000 22 H 1.816449 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102815 0.6895038 0.5837049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5315381284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199898584247 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=3.13D-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 0.009028247 -0.000212547 -0.000927044 2 1 0.001206028 -0.000131132 -0.000543124 3 6 0.000236152 0.000670265 0.004108084 4 1 -0.000447965 0.000271535 0.000448456 5 6 0.000964748 -0.003218309 0.003876283 6 1 0.000439606 -0.000627874 0.000375731 7 6 -0.002186093 -0.001056581 -0.000039076 8 1 -0.000446202 0.000021931 -0.000055989 9 6 0.005252656 0.000971311 0.000318445 10 8 0.001290889 0.006083730 0.000672856 11 8 0.002336121 -0.000873357 -0.000326050 12 6 -0.002929940 -0.000036050 -0.002159561 13 8 -0.005351214 0.000250363 -0.003248997 14 8 -0.004587030 0.000376637 -0.003255927 15 6 -0.001789206 -0.001743812 0.000285708 16 1 -0.000277377 -0.000296206 0.000080042 17 1 0.000039828 -0.000043702 0.000065956 18 1 -0.000111425 -0.000201234 0.000100892 19 6 -0.001969106 -0.000173306 0.000165626 20 1 -0.000235421 -0.000025115 0.000012415 21 1 -0.000211040 0.000178153 0.000082755 22 1 -0.000252256 -0.000184700 -0.000037480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028247 RMS 0.002147228 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 = 0.001952047 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.13813 # 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 1.988762 1.038431 0.891497 2 1 0 2.743199 1.169254 1.669829 3 6 0 1.639684 2.011664 0.031810 4 1 0 2.109301 2.991138 -0.006872 5 6 0 0.472665 1.709988 -0.819746 6 1 0 0.571530 1.640635 -1.900099 7 6 0 -0.588454 1.333857 -0.087898 8 1 0 -0.672755 1.598527 0.979871 9 6 0 1.500638 -0.373694 0.781464 10 8 0 0.933879 -1.109142 1.551685 11 8 0 1.935811 -0.802153 -0.455669 12 6 0 -1.560012 0.318842 -0.495732 13 8 0 -1.494575 -0.478624 -1.402313 14 8 0 -2.522947 0.267381 0.486943 15 6 0 -3.536068 -0.759271 0.351168 16 1 0 -3.865882 -0.838612 -0.690218 17 1 0 -3.115137 -1.708150 0.699688 18 1 0 -4.335954 -0.402131 1.008270 19 6 0 1.735722 -2.194678 -0.811444 20 1 0 1.848753 -2.841490 0.064294 21 1 0 0.732379 -2.287997 -1.244743 22 1 0 2.520241 -2.369179 -1.555236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091829 0.000000 3 C 1.344655 2.147209 0.000000 4 H 2.152827 2.555859 1.086925 0.000000 5 C 2.382832 3.412580 1.475835 2.231745 0.000000 6 H 3.188135 4.205084 2.238501 2.787993 1.087082 7 C 2.772820 3.770492 2.332027 3.167180 1.342777 8 H 2.721248 3.511276 2.533156 3.263873 2.136125 9 C 1.498155 2.171137 2.504245 3.509137 2.821760 10 O 2.482075 2.911818 3.542261 4.541257 3.712667 11 O 2.281536 3.009329 2.871043 3.823686 2.929880 12 C 3.877630 4.891880 3.658143 4.565525 2.484361 13 O 4.438091 5.487466 4.252272 5.193691 2.999906 14 O 4.594964 5.472192 4.536206 5.396334 3.572427 15 C 5.835018 6.699797 5.879497 6.787043 4.851621 16 H 6.348383 7.299404 6.241527 7.129990 5.033402 17 H 5.799163 6.598540 6.073829 7.062386 5.183114 18 H 6.487750 7.281574 6.518292 7.354326 5.561071 19 C 3.662926 4.299740 4.291108 5.261139 4.103875 20 H 3.969592 4.411785 4.857764 5.838879 4.836434 21 H 4.148149 4.948809 4.576011 5.594418 4.028890 22 H 4.228567 4.792834 4.741928 5.594578 4.623107 6 7 8 9 10 6 H 0.000000 7 C 2.173418 0.000000 8 H 3.137554 1.103308 0.000000 9 C 3.480164 2.834753 2.941540 0.000000 10 O 4.428022 3.312699 3.199956 1.206375 0.000000 11 O 3.148786 3.327116 3.824742 1.379656 2.264416 12 C 2.874519 1.463049 2.145280 3.387981 3.528533 13 O 3.001306 2.415332 3.265692 3.708260 3.875699 14 O 4.142412 2.282559 2.331981 4.084967 3.870160 15 C 5.263090 3.641757 3.762053 5.069737 4.641560 16 H 5.225046 3.977933 4.350276 5.584043 5.304434 17 H 5.618253 4.032149 4.120418 4.805501 4.180818 18 H 6.059282 4.273055 4.174023 5.841067 5.344746 19 C 4.153329 4.286709 4.837146 2.430762 2.721345 20 H 5.057626 4.837010 5.187489 2.593364 2.459747 21 H 3.986166 4.025012 4.693440 2.891417 3.041432 22 H 4.471579 5.052677 5.688997 3.237548 3.709069 11 12 13 14 15 11 O 0.000000 12 C 3.671377 0.000000 13 O 3.573283 1.209182 0.000000 14 O 4.681125 1.376786 2.276699 0.000000 15 C 5.531210 2.405070 2.705763 1.448746 0.000000 16 H 5.806547 2.587385 2.501953 2.100573 1.095243 17 H 5.260015 2.820663 2.925126 2.073325 1.094998 18 H 6.452765 3.238468 3.726956 2.001756 1.095057 19 C 1.451116 4.156840 3.705238 5.087613 5.586039 20 H 2.106380 4.681988 4.348783 5.381029 5.780504 21 H 2.068482 3.551293 2.873671 4.486183 4.806618 22 H 2.001544 4.999647 4.440308 6.046130 6.550195 16 17 18 19 20 16 H 0.000000 17 H 1.803206 0.000000 18 H 1.815583 1.814195 0.000000 19 C 5.764684 5.104024 6.587096 0.000000 20 H 6.102284 5.131120 6.715070 1.094559 0.000000 21 H 4.853063 4.349760 5.858375 1.096884 1.807269 22 H 6.623705 6.105663 7.579463 1.095056 1.815723 21 22 21 H 0.000000 22 H 1.816438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3118973 0.6873116 0.5823181 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3770995752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200781136404 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=4.75D-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 0.008303250 -0.000117062 -0.000870642 2 1 0.001088696 -0.000101442 -0.000491318 3 6 0.000268129 0.000568245 0.003747206 4 1 -0.000406386 0.000239277 0.000402571 5 6 0.000850320 -0.003076978 0.003735162 6 1 0.000389033 -0.000586625 0.000362252 7 6 -0.001979682 -0.001148858 0.000169485 8 1 -0.000413509 0.000003958 -0.000036773 9 6 0.005031877 0.000934825 0.000234815 10 8 0.001514431 0.005841770 0.000687618 11 8 0.002494617 -0.000928152 -0.000271921 12 6 -0.002750786 -0.000059641 -0.001976723 13 8 -0.005156988 0.000428669 -0.003190127 14 8 -0.004472137 0.000405339 -0.003163919 15 6 -0.001720715 -0.001662254 0.000199014 16 1 -0.000263082 -0.000283288 0.000070287 17 1 0.000039372 -0.000039142 0.000056667 18 1 -0.000109345 -0.000194663 0.000088895 19 6 -0.001994143 -0.000191435 0.000184829 20 1 -0.000241269 -0.000028152 0.000013271 21 1 -0.000213213 0.000186729 0.000086215 22 1 -0.000258471 -0.000191119 -0.000036867 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303250 RMS 0.002042619 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 = 0.001906372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.31530 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001977 1.038243 0.890120 2 1 0 2.764039 1.167541 1.660975 3 6 0 1.640112 2.012566 0.037694 4 1 0 2.101778 2.995940 0.000614 5 6 0 0.473986 1.705000 -0.813672 6 1 0 0.578781 1.629421 -1.893393 7 6 0 -0.591599 1.331879 -0.087454 8 1 0 -0.680590 1.598431 0.979426 9 6 0 1.508824 -0.372150 0.781777 10 8 0 0.935880 -1.102049 1.552568 11 8 0 1.939008 -0.803334 -0.455972 12 6 0 -1.564443 0.318732 -0.498869 13 8 0 -1.500869 -0.477985 -1.406244 14 8 0 -2.528436 0.267902 0.483068 15 6 0 -3.538871 -0.761960 0.351426 16 1 0 -3.870964 -0.844080 -0.688985 17 1 0 -3.114352 -1.708946 0.700739 18 1 0 -4.338123 -0.405909 1.009916 19 6 0 1.732398 -2.195006 -0.811115 20 1 0 1.843937 -2.842091 0.064577 21 1 0 0.728078 -2.284240 -1.243033 22 1 0 2.515132 -2.373027 -1.555997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091638 0.000000 3 C 1.344203 2.147632 0.000000 4 H 2.152616 2.557035 1.086984 0.000000 5 C 2.383742 3.414247 1.476235 2.231433 0.000000 6 H 3.181654 4.197883 2.236587 2.788218 1.087424 7 C 2.787204 3.787389 2.336564 3.167197 1.342417 8 H 2.741888 3.537746 2.538508 3.263844 2.135323 9 C 1.498048 2.172372 2.501553 3.507967 2.816185 10 O 2.481179 2.916326 3.534348 4.534467 3.700265 11 O 2.281959 3.007738 2.874429 3.830072 2.926769 12 C 3.894398 4.911330 3.664171 4.567067 2.485163 13 O 4.454455 5.505001 4.260700 5.198699 3.002769 14 O 4.613432 5.496100 4.540816 5.395724 3.572300 15 C 5.850805 6.720459 5.883731 6.786885 4.852460 16 H 6.366172 7.320669 6.249836 7.134070 5.039042 17 H 5.810313 6.614508 6.074061 7.059330 5.179251 18 H 6.503599 7.303447 6.521774 7.352795 5.562177 19 C 3.663438 4.299097 4.293327 5.266998 4.098006 20 H 3.970327 4.412734 4.859009 5.844072 4.829506 21 H 4.148742 4.949059 4.575436 5.595892 4.020317 22 H 4.228898 4.790248 4.747519 5.605328 4.620349 6 7 8 9 10 6 H 0.000000 7 C 2.172496 0.000000 8 H 3.136888 1.103269 0.000000 9 C 3.468112 2.840959 2.952251 0.000000 10 O 4.411700 3.308605 3.199071 1.206291 0.000000 11 O 3.136032 3.331502 3.832902 1.379493 2.264890 12 C 2.873328 1.463610 2.145735 3.400344 3.532510 13 O 3.000570 2.416938 3.267382 3.722484 3.883525 14 O 4.141993 2.282297 2.330496 4.098581 3.875833 15 C 5.264312 3.641866 3.759734 5.080983 4.645622 16 H 5.231543 3.981315 4.350626 5.597140 5.310071 17 H 5.613685 4.028914 4.115776 4.813248 4.183099 18 H 6.061990 4.273239 4.170834 5.851494 5.347353 19 C 4.138648 4.285272 4.839288 2.431069 2.723232 20 H 5.042687 4.834974 5.189261 2.593702 2.463013 21 H 3.970139 4.019107 4.690288 2.892319 3.042391 22 H 4.459023 5.053189 5.693284 3.237491 3.711145 11 12 13 14 15 11 O 0.000000 12 C 3.679000 0.000000 13 O 3.583521 1.209186 0.000000 14 O 4.689072 1.376977 2.276345 0.000000 15 C 5.537216 2.406089 2.706197 1.448767 0.000000 16 H 5.814785 2.590042 2.503165 2.100618 1.095210 17 H 5.262562 2.820063 2.925402 2.073309 1.094997 18 H 6.458262 3.239574 3.727337 2.001639 1.095073 19 C 1.451056 4.157588 3.708956 5.088765 5.584926 20 H 2.106309 4.682449 4.352016 5.381900 5.777877 21 H 2.068549 3.547520 2.873569 4.483050 4.802759 22 H 2.001477 5.000602 4.443183 6.047303 6.548645 16 17 18 19 20 16 H 0.000000 17 H 1.803272 0.000000 18 H 1.815626 1.814142 0.000000 19 C 5.765204 5.100289 6.585457 0.000000 20 H 6.100820 5.125754 6.711670 1.094530 0.000000 21 H 4.851001 4.344362 5.854084 1.096893 1.807259 22 H 6.623565 6.101226 7.577636 1.095086 1.815705 21 22 21 H 0.000000 22 H 1.816423 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3135567 0.6851012 0.5809181 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2230406149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201615511610 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=4.71D-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=2.20D-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 0.007641113 -0.000031771 -0.000823512 2 1 0.000984685 -0.000074902 -0.000445658 3 6 0.000282125 0.000476168 0.003406514 4 1 -0.000370432 0.000210960 0.000359996 5 6 0.000735094 -0.002939357 0.003580767 6 1 0.000341642 -0.000546732 0.000347002 7 6 -0.001794668 -0.001225338 0.000349033 8 1 -0.000380744 -0.000014267 -0.000018952 9 6 0.004819911 0.000895369 0.000170213 10 8 0.001715192 0.005578136 0.000698501 11 8 0.002631690 -0.000973732 -0.000210430 12 6 -0.002589719 -0.000071832 -0.001806310 13 8 -0.004953097 0.000596577 -0.003121450 14 8 -0.004351197 0.000423715 -0.003058100 15 6 -0.001656571 -0.001579570 0.000111352 16 1 -0.000248658 -0.000269659 0.000060110 17 1 0.000037750 -0.000034997 0.000047129 18 1 -0.000107906 -0.000187885 0.000076456 19 6 -0.002012046 -0.000199836 0.000208599 20 1 -0.000246212 -0.000030276 0.000014499 21 1 -0.000214257 0.000194893 0.000089707 22 1 -0.000263694 -0.000195664 -0.000035466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007641113 RMS 0.001944022 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 = 0.001864669 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17717 NET REACTION COORDINATE UP TO THIS POINT = 5.49248 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014834 1.038187 0.888741 2 1 0 2.783978 1.166247 1.652464 3 6 0 1.640576 2.013367 0.043333 4 1 0 2.094517 3.000437 0.007672 5 6 0 0.475180 1.699969 -0.807535 6 1 0 0.585485 1.618392 -1.886613 7 6 0 -0.594613 1.329668 -0.086695 8 1 0 -0.688192 1.597953 0.979308 9 6 0 1.517111 -0.370589 0.782009 10 8 0 0.938243 -1.094912 1.553513 11 8 0 1.942552 -0.804636 -0.456207 12 6 0 -1.568856 0.318604 -0.501894 13 8 0 -1.507247 -0.477097 -1.410303 14 8 0 -2.534074 0.268470 0.479121 15 6 0 -3.541725 -0.764655 0.351544 16 1 0 -3.876033 -0.849567 -0.687900 17 1 0 -3.113568 -1.709708 0.701651 18 1 0 -4.340392 -0.409757 1.011393 19 6 0 1.728860 -2.195361 -0.810722 20 1 0 1.838756 -2.842766 0.064908 21 1 0 0.723507 -2.280107 -1.241161 22 1 0 2.509646 -2.377174 -1.556774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091446 0.000000 3 C 1.343785 2.148088 0.000000 4 H 2.152454 2.558310 1.087034 0.000000 5 C 2.384500 3.415699 1.476598 2.231150 0.000000 6 H 3.175258 4.190809 2.234707 2.788466 1.087765 7 C 2.801009 3.803454 2.341030 3.167300 1.342084 8 H 2.761863 3.563071 2.543969 3.264124 2.134631 9 C 1.497923 2.173594 2.498826 3.506682 2.810602 10 O 2.480137 2.920508 3.526373 4.527524 3.687862 11 O 2.282567 3.006472 2.877824 3.836257 2.923980 12 C 3.910819 4.930206 3.670143 4.568609 2.485895 13 O 4.470654 5.522295 4.268988 5.203518 3.005489 14 O 4.631719 5.519458 4.545578 5.395346 3.572154 15 C 5.866360 6.740571 5.888009 6.786854 4.853181 16 H 6.383708 7.341428 6.258120 7.138194 5.044552 17 H 5.821206 6.629949 6.074253 7.056290 5.175196 18 H 6.519239 7.324712 6.525384 7.351525 5.563198 19 C 3.664122 4.298950 4.295415 5.272551 4.092104 20 H 3.971336 4.414292 4.860223 5.849079 4.822545 21 H 4.149107 4.949340 4.574370 5.596732 4.011322 22 H 4.229666 4.788559 4.753153 5.615917 4.617738 6 7 8 9 10 6 H 0.000000 7 C 2.171566 0.000000 8 H 3.136268 1.103220 0.000000 9 C 3.456229 2.846911 2.962676 0.000000 10 O 4.395557 3.304318 3.197893 1.206212 0.000000 11 O 3.123901 3.336016 3.841088 1.379340 2.265364 12 C 2.871948 1.464170 2.146221 3.412710 3.536703 13 O 2.999579 2.418521 3.269087 3.736886 3.891828 14 O 4.141333 2.282060 2.329162 4.112449 3.882025 15 C 5.265181 3.641939 3.757480 5.092388 4.650152 16 H 5.237641 3.984750 4.351123 5.610352 5.316143 17 H 5.608775 4.025473 4.110981 4.821087 4.185788 18 H 6.064329 4.273436 4.167793 5.862123 5.350450 19 C 4.124265 4.283523 4.841031 2.431341 2.725008 20 H 5.028027 4.832544 5.190528 2.594099 2.466144 21 H 3.953980 4.012569 4.686441 2.892971 3.043189 22 H 4.446991 5.053537 5.697325 3.237501 3.713137 11 12 13 14 15 11 O 0.000000 12 C 3.686970 0.000000 13 O 3.594259 1.209191 0.000000 14 O 4.697508 1.377152 2.275998 0.000000 15 C 5.543588 2.407077 2.706640 1.448787 0.000000 16 H 5.823370 2.592737 2.504346 2.100666 1.095178 17 H 5.265372 2.819344 2.925739 2.073287 1.094997 18 H 6.464145 3.240672 3.727714 2.001521 1.095089 19 C 1.451020 4.158164 3.712724 5.089869 5.583624 20 H 2.106255 4.682664 4.355270 5.382658 5.774971 21 H 2.068632 3.543268 2.873277 4.479559 4.798491 22 H 2.001428 5.001416 4.446029 6.048422 6.546830 16 17 18 19 20 16 H 0.000000 17 H 1.803343 0.000000 18 H 1.815669 1.814086 0.000000 19 C 5.765507 5.096297 6.583639 0.000000 20 H 6.099047 5.120037 6.707997 1.094504 0.000000 21 H 4.848537 4.338550 5.849383 1.096902 1.807257 22 H 6.623097 6.096435 7.575567 1.095114 1.815687 21 22 21 H 0.000000 22 H 1.816404 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3152563 0.6828756 0.5795058 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0694808576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202405152455 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=1.31D-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=7.91D-07 Max=7.29D-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=3.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=2.96D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007037280 0.000043494 -0.000785894 2 1 0.000892627 -0.000051275 -0.000405866 3 6 0.000281482 0.000393163 0.003086064 4 1 -0.000339302 0.000186051 0.000320660 5 6 0.000620959 -0.002804074 0.003416731 6 1 0.000297470 -0.000508119 0.000330405 7 6 -0.001629515 -0.001286521 0.000501837 8 1 -0.000348497 -0.000032118 -0.000002569 9 6 0.004617494 0.000853317 0.000122518 10 8 0.001893813 0.005298522 0.000706520 11 8 0.002747880 -0.001011142 -0.000143583 12 6 -0.002444325 -0.000074922 -0.001647471 13 8 -0.004743356 0.000753006 -0.003044133 14 8 -0.004225242 0.000432027 -0.002941135 15 6 -0.001597558 -0.001496547 0.000023417 16 1 -0.000234323 -0.000255478 0.000049613 17 1 0.000034968 -0.000031301 0.000037472 18 1 -0.000107071 -0.000180892 0.000063726 19 6 -0.002022520 -0.000199704 0.000235896 20 1 -0.000250204 -0.000031554 0.000016024 21 1 -0.000214160 0.000202529 0.000093151 22 1 -0.000267897 -0.000198460 -0.000033385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037280 RMS 0.001851046 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 = 0.001828900 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 5.66965 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027341 1.038260 0.887347 2 1 0 2.803081 1.165366 1.644255 3 6 0 1.641054 2.014065 0.048713 4 1 0 2.087479 3.004649 0.014292 5 6 0 0.476231 1.694907 -0.801367 6 1 0 0.591621 1.607588 -1.879803 7 6 0 -0.597504 1.327237 -0.085634 8 1 0 -0.695518 1.597064 0.979522 9 6 0 1.525493 -0.369023 0.782181 10 8 0 0.940971 -1.087773 1.554520 11 8 0 1.946441 -0.806056 -0.456360 12 6 0 -1.573259 0.318470 -0.504802 13 8 0 -1.513686 -0.475952 -1.414475 14 8 0 -2.539848 0.269074 0.475124 15 6 0 -3.544634 -0.767346 0.351507 16 1 0 -3.881071 -0.855042 -0.686987 17 1 0 -3.112813 -1.710438 0.702401 18 1 0 -4.342774 -0.413663 1.012668 19 6 0 1.725114 -2.195729 -0.810253 20 1 0 1.833210 -2.843504 0.065296 21 1 0 0.718678 -2.275588 -1.239117 22 1 0 2.503785 -2.381600 -1.557551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091256 0.000000 3 C 1.343398 2.148569 0.000000 4 H 2.152331 2.559654 1.087078 0.000000 5 C 2.385138 3.416974 1.476927 2.230885 0.000000 6 H 3.168997 4.183910 2.232870 2.788722 1.088101 7 C 2.814251 3.818730 2.345405 3.167465 1.341776 8 H 2.781136 3.587259 2.549483 3.264665 2.134041 9 C 1.497784 2.174800 2.496084 3.505302 2.805063 10 O 2.478979 2.924405 3.518376 4.520476 3.675527 11 O 2.283330 3.005482 2.881223 3.842250 2.921535 12 C 3.926894 4.948539 3.676035 4.570123 2.486552 13 O 4.486658 5.539336 4.277089 5.208105 3.008039 14 O 4.649816 5.542301 4.550468 5.395173 3.571996 15 C 5.881687 6.760182 5.892308 6.786926 4.853778 16 H 6.400972 7.361700 6.266330 7.142311 5.049891 17 H 5.831872 6.644934 6.074412 7.053268 5.170969 18 H 6.534689 7.345440 6.529110 7.350495 5.564135 19 C 3.664952 4.299254 4.297354 5.277795 4.086176 20 H 3.972600 4.416425 4.861396 5.853901 4.815565 21 H 4.149221 4.949620 4.572790 5.596924 4.001904 22 H 4.230835 4.787704 4.758809 5.626338 4.615268 6 7 8 9 10 6 H 0.000000 7 C 2.170635 0.000000 8 H 3.135693 1.103163 0.000000 9 C 3.444599 2.852633 2.972764 0.000000 10 O 4.379679 3.299892 3.196416 1.206141 0.000000 11 O 3.112460 3.340664 3.849246 1.379195 2.265827 12 C 2.870393 1.464722 2.146730 3.425089 3.541142 13 O 2.998330 2.420062 3.270782 3.751445 3.900590 14 O 4.140458 2.281854 2.327988 4.126554 3.888731 15 C 5.265706 3.641970 3.755303 5.103952 4.655166 16 H 5.243312 3.988205 4.351761 5.623664 5.322650 17 H 5.603561 4.021846 4.106054 4.829041 4.188912 18 H 6.066308 4.273646 4.164925 5.872961 5.354064 19 C 4.110226 4.281462 4.842316 2.431574 2.726646 20 H 5.013698 4.829724 5.191235 2.594547 2.469103 21 H 3.937724 4.005397 4.681852 2.893369 3.043801 22 H 4.435520 5.053712 5.701056 3.237572 3.715018 11 12 13 14 15 11 O 0.000000 12 C 3.695294 0.000000 13 O 3.605473 1.209198 0.000000 14 O 4.706416 1.377312 2.275666 0.000000 15 C 5.550321 2.408024 2.707093 1.448808 0.000000 16 H 5.832280 2.595441 2.505486 2.100718 1.095148 17 H 5.268462 2.818516 2.926145 2.073261 1.094997 18 H 6.470414 3.241751 3.728089 2.001407 1.095105 19 C 1.451005 4.158576 3.716523 5.090908 5.582133 20 H 2.106215 4.682641 4.358525 5.383283 5.771790 21 H 2.068728 3.538549 2.872785 4.475702 4.793819 22 H 2.001397 5.002094 4.448825 6.049468 6.544745 16 17 18 19 20 16 H 0.000000 17 H 1.803419 0.000000 18 H 1.815713 1.814028 0.000000 19 C 5.765582 5.092069 6.581646 0.000000 20 H 6.096959 5.113989 6.704060 1.094479 0.000000 21 H 4.845667 4.332344 5.844279 1.096911 1.807264 22 H 6.622284 6.091306 7.573254 1.095140 1.815670 21 22 21 H 0.000000 22 H 1.816383 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3169928 0.6806374 0.5780822 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9164758359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203153221994 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=3.04D-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= 49 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 0.006486987 0.000109087 -0.000757429 2 1 0.000811189 -0.000030341 -0.000371517 3 6 0.000269443 0.000318400 0.002785682 4 1 -0.000312225 0.000164073 0.000284433 5 6 0.000509465 -0.002670205 0.003246489 6 1 0.000256493 -0.000470749 0.000312863 7 6 -0.001482668 -0.001333136 0.000630286 8 1 -0.000317241 -0.000049133 0.000012364 9 6 0.004424756 0.000809216 0.000089328 10 8 0.002051376 0.005008445 0.000712692 11 8 0.002843911 -0.001041468 -0.000073422 12 6 -0.002312450 -0.000070965 -0.001499462 13 8 -0.004531130 0.000897098 -0.002959392 14 8 -0.004095188 0.000430754 -0.002815482 15 6 -0.001544176 -0.001413822 -0.000064149 16 1 -0.000220257 -0.000240895 0.000038897 17 1 0.000031063 -0.000028074 0.000027811 18 1 -0.000106793 -0.000173683 0.000050846 19 6 -0.002025359 -0.000192390 0.000265657 20 1 -0.000253213 -0.000032074 0.000017776 21 1 -0.000212923 0.000209514 0.000096460 22 1 -0.000271062 -0.000199654 -0.000030732 ------------------------------------------------------------------- Cartesian Forces: Max 0.006486987 RMS 0.001763352 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 = 0.001801057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 5.84683 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039506 1.038458 0.885924 2 1 0 2.821412 1.164890 1.636302 3 6 0 1.641527 2.014662 0.053822 4 1 0 2.080637 3.008591 0.020467 5 6 0 0.477123 1.689829 -0.795200 6 1 0 0.597171 1.597049 -1.873005 7 6 0 -0.600281 1.324597 -0.084287 8 1 0 -0.702534 1.595744 0.980067 9 6 0 1.533965 -0.367458 0.782311 10 8 0 0.944065 -1.080675 1.555589 11 8 0 1.950669 -0.807591 -0.456417 12 6 0 -1.577657 0.318342 -0.507590 13 8 0 -1.520166 -0.474543 -1.418747 14 8 0 -2.545743 0.269702 0.471097 15 6 0 -3.547603 -0.770023 0.351297 16 1 0 -3.886060 -0.860473 -0.686272 17 1 0 -3.112119 -1.711139 0.702968 18 1 0 -4.345286 -0.417611 1.013714 19 6 0 1.721166 -2.196097 -0.809699 20 1 0 1.827304 -2.844292 0.065750 21 1 0 0.713606 -2.270672 -1.236895 22 1 0 2.497557 -2.386285 -1.558315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091067 0.000000 3 C 1.343040 2.149066 0.000000 4 H 2.152239 2.561036 1.087118 0.000000 5 C 2.385687 3.418106 1.477224 2.230628 0.000000 6 H 3.162917 4.177229 2.231085 2.788970 1.088432 7 C 2.826952 3.833264 2.349673 3.167669 1.341488 8 H 2.799681 3.610328 2.555003 3.265426 2.133545 9 C 1.497634 2.175985 2.493344 3.503850 2.799622 10 O 2.477734 2.928055 3.510395 4.513368 3.663323 11 O 2.284222 3.004720 2.884619 3.848059 2.919455 12 C 3.942628 4.966359 3.681824 4.571585 2.487130 13 O 4.502438 5.556110 4.284962 5.212421 3.010395 14 O 4.667716 5.564657 4.555462 5.395180 3.571832 15 C 5.896798 6.779342 5.896612 6.787080 4.854250 16 H 6.417950 7.381505 6.274421 7.146370 5.055024 17 H 5.842346 6.659538 6.074548 7.050275 5.166599 18 H 6.549965 7.365696 6.532937 7.349686 5.564989 19 C 3.665900 4.299965 4.299129 5.282724 4.080229 20 H 3.974099 4.419098 4.862520 5.858539 4.808584 21 H 4.149062 4.949868 4.570676 5.596459 3.992066 22 H 4.232372 4.787619 4.764463 5.636582 4.612938 6 7 8 9 10 6 H 0.000000 7 C 2.169708 0.000000 8 H 3.135164 1.103098 0.000000 9 C 3.433303 2.858154 2.982481 0.000000 10 O 4.364149 3.295380 3.194641 1.206076 0.000000 11 O 3.101770 3.345452 3.857329 1.379059 2.266273 12 C 2.868680 1.465264 2.147259 3.437492 3.545848 13 O 2.996825 2.421544 3.272448 3.766143 3.909795 14 O 4.139393 2.281683 2.326984 4.140874 3.895946 15 C 5.265900 3.641961 3.753216 5.115678 4.660676 16 H 5.248534 3.991649 4.352532 5.637062 5.329591 17 H 5.598087 4.018059 4.101020 4.837134 4.192502 18 H 6.067939 4.273869 4.162256 5.884017 5.358219 19 C 4.096577 4.279091 4.843102 2.431761 2.728121 20 H 4.999751 4.826522 5.191337 2.595036 2.471858 21 H 3.921411 3.997595 4.676489 2.893511 3.044203 22 H 4.424640 5.053711 5.704429 3.237699 3.716767 11 12 13 14 15 11 O 0.000000 12 C 3.703974 0.000000 13 O 3.617139 1.209206 0.000000 14 O 4.715778 1.377456 2.275351 0.000000 15 C 5.557410 2.408924 2.707557 1.448829 0.000000 16 H 5.841492 2.598126 2.506575 2.100774 1.095118 17 H 5.271849 2.817591 2.926629 2.073229 1.094997 18 H 6.477068 3.242802 3.728459 2.001297 1.095120 19 C 1.451010 4.158834 3.720338 5.091867 5.580459 20 H 2.106188 4.682386 4.361765 5.383754 5.768341 21 H 2.068835 3.533379 2.872087 4.471475 4.788757 22 H 2.001384 5.002638 4.451553 6.050426 6.542390 16 17 18 19 20 16 H 0.000000 17 H 1.803498 0.000000 18 H 1.815755 1.813968 0.000000 19 C 5.765423 5.087631 6.579490 0.000000 20 H 6.094556 5.107640 6.699872 1.094456 0.000000 21 H 4.842393 4.325773 5.838789 1.096921 1.807277 22 H 6.621112 6.085859 7.570700 1.095162 1.815653 21 22 21 H 0.000000 22 H 1.816359 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3187624 0.6783886 0.5766478 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7640223754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203862629375 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 0.005985478 0.000165499 -0.000737340 2 1 0.000739106 -0.000011896 -0.000342091 3 6 0.000249013 0.000251141 0.002505021 4 1 -0.000288499 0.000144620 0.000251151 5 6 0.000401854 -0.002537252 0.003073179 6 1 0.000218647 -0.000434624 0.000294742 7 6 -0.001352549 -0.001366125 0.000736815 8 1 -0.000287342 -0.000064991 0.000025850 9 6 0.004241412 0.000763701 0.000068164 10 8 0.002189246 0.004713068 0.000717962 11 8 0.002920602 -0.001065768 -0.000001949 12 6 -0.002192203 -0.000061767 -0.001361649 13 8 -0.004319312 0.001028258 -0.002868456 14 8 -0.003961868 0.000420577 -0.002683360 15 6 -0.001496671 -0.001331902 -0.000150752 16 1 -0.000206602 -0.000226039 0.000028054 17 1 0.000026099 -0.000025321 0.000018246 18 1 -0.000107019 -0.000166262 0.000037937 19 6 -0.002020439 -0.000179315 0.000296851 20 1 -0.000255216 -0.000031925 0.000019681 21 1 -0.000210562 0.000215734 0.000099555 22 1 -0.000273176 -0.000199409 -0.000027612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985478 RMS 0.001680653 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 = 0.001783159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.02400 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051339 1.038775 0.884459 2 1 0 2.839031 1.164807 1.628557 3 6 0 1.641977 2.015160 0.058648 4 1 0 2.073964 3.012276 0.026194 5 6 0 0.477845 1.684751 -0.789061 6 1 0 0.602125 1.586818 -1.866257 7 6 0 -0.602951 1.321762 -0.082671 8 1 0 -0.709213 1.593981 0.980943 9 6 0 1.542521 -0.365906 0.782415 10 8 0 0.947522 -1.073653 1.556723 11 8 0 1.955226 -0.809240 -0.456365 12 6 0 -1.582053 0.318231 -0.510253 13 8 0 -1.526666 -0.472868 -1.423103 14 8 0 -2.551745 0.270342 0.467064 15 6 0 -3.550639 -0.772676 0.350899 16 1 0 -3.890987 -0.865828 -0.685783 17 1 0 -3.111521 -1.711816 0.703333 18 1 0 -4.347943 -0.421586 1.014499 19 6 0 1.717025 -2.196455 -0.809049 20 1 0 1.821047 -2.845119 0.066281 21 1 0 0.708309 -2.265357 -1.234490 22 1 0 2.490971 -2.391205 -1.559051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090882 0.000000 3 C 1.342710 2.149570 0.000000 4 H 2.152170 2.562428 1.087155 0.000000 5 C 2.386176 3.419124 1.477492 2.230371 0.000000 6 H 3.157058 4.170799 2.229356 2.789195 1.088756 7 C 2.839133 3.847099 2.353821 3.167895 1.341219 8 H 2.817483 3.632303 2.560491 3.266370 2.133134 9 C 1.497477 2.177148 2.490623 3.502344 2.794327 10 O 2.476430 2.931496 3.502465 4.506241 3.651314 11 O 2.285215 3.004142 2.888010 3.853692 2.917762 12 C 3.958022 4.983691 3.687490 4.572976 2.487628 13 O 4.517967 5.572604 4.292571 5.216437 3.012540 14 O 4.685413 5.586555 4.560537 5.395345 3.571669 15 C 5.911700 6.798097 5.900907 6.787301 4.854600 16 H 6.434626 7.400863 6.282353 7.150331 5.059923 17 H 5.852665 6.673834 6.074678 7.047327 5.162118 18 H 6.565087 7.385546 6.536858 7.349084 5.565763 19 C 3.666940 4.301034 4.300724 5.287335 4.074276 20 H 3.975812 4.422273 4.863583 5.862990 4.801617 21 H 4.148610 4.950054 4.568016 5.595332 3.981818 22 H 4.234239 4.788236 4.770094 5.646636 4.610746 6 7 8 9 10 6 H 0.000000 7 C 2.168789 0.000000 8 H 3.134678 1.103027 0.000000 9 C 3.422417 2.863503 2.991801 0.000000 10 O 4.349046 3.290834 3.192579 1.206020 0.000000 11 O 3.091888 3.350387 3.865302 1.378930 2.266696 12 C 2.866826 1.465790 2.147802 3.449927 3.550841 13 O 2.995070 2.422954 3.274070 3.780960 3.919427 14 O 4.138163 2.281555 2.326160 4.155391 3.903659 15 C 5.265780 3.641912 3.751230 5.127568 4.666696 16 H 5.253289 3.995056 4.353427 5.650534 5.336964 17 H 5.592401 4.014140 4.095906 4.845394 4.196589 18 H 6.069235 4.274109 4.159807 5.895297 5.362941 19 C 4.083361 4.276420 4.843357 2.431897 2.729414 20 H 4.986235 4.822951 5.190803 2.595559 2.474380 21 H 3.905081 3.989175 4.670332 2.893395 3.044381 22 H 4.414383 5.053532 5.707403 3.237879 3.718364 11 12 13 14 15 11 O 0.000000 12 C 3.713009 0.000000 13 O 3.629229 1.209215 0.000000 14 O 4.725570 1.377586 2.275056 0.000000 15 C 5.564851 2.409770 2.708031 1.448851 0.000000 16 H 5.850987 2.600766 2.507603 2.100834 1.095091 17 H 5.275555 2.816586 2.927198 2.073191 1.094996 18 H 6.484108 3.243816 3.728825 2.001193 1.095136 19 C 1.451031 4.158947 3.724157 5.092735 5.578612 20 H 2.106174 4.681908 4.364977 5.384054 5.764637 21 H 2.068951 3.527776 2.871185 4.466879 4.783324 22 H 2.001387 5.003054 4.454201 6.051278 6.539770 16 17 18 19 20 16 H 0.000000 17 H 1.803581 0.000000 18 H 1.815797 1.813906 0.000000 19 C 5.765029 5.083014 6.577182 0.000000 20 H 6.091841 5.101024 6.695451 1.094436 0.000000 21 H 4.838727 4.318874 5.832935 1.096930 1.807296 22 H 6.619574 6.080121 7.567912 1.095181 1.815637 21 22 21 H 0.000000 22 H 1.816332 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3205616 0.6761309 0.5752032 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6120666769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204536055928 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=1.34D-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 0.005528172 0.000213334 -0.000724587 2 1 0.000675208 0.000004249 -0.000317028 3 6 0.000222838 0.000190760 0.002243613 4 1 -0.000267508 0.000127346 0.000220636 5 6 0.000299106 -0.002405082 0.002899565 6 1 0.000183831 -0.000399779 0.000276372 7 6 -0.001237582 -0.001386636 0.000823831 8 1 -0.000259060 -0.000079487 0.000037917 9 6 0.004066933 0.000717438 0.000056608 10 8 0.002308923 0.004417052 0.000723159 11 8 0.002978801 -0.001085009 0.000068957 12 6 -0.002081951 -0.000048862 -0.001233455 13 8 -0.004110329 0.001146151 -0.002772557 14 8 -0.003826037 0.000402322 -0.002546760 15 6 -0.001455070 -0.001251170 -0.000235861 16 1 -0.000193466 -0.000211026 0.000017172 17 1 0.000020166 -0.000023035 0.000008865 18 1 -0.000107695 -0.000158643 0.000025107 19 6 -0.002007742 -0.000161902 0.000328531 20 1 -0.000256200 -0.000031205 0.000021682 21 1 -0.000207113 0.000221074 0.000102358 22 1 -0.000274224 -0.000197890 -0.000024126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528172 RMS 0.001602694 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 = 0.001776949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.20118 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062848 1.039205 0.882938 2 1 0 2.855995 1.165104 1.620973 3 6 0 1.642391 2.015559 0.063183 4 1 0 2.067442 3.015714 0.031469 5 6 0 0.478388 1.679692 -0.782975 6 1 0 0.606475 1.576933 -1.859596 7 6 0 -0.605525 1.318749 -0.080801 8 1 0 -0.715536 1.591771 0.982145 9 6 0 1.551157 -0.364373 0.782510 10 8 0 0.951341 -1.066741 1.557924 11 8 0 1.960103 -0.811001 -0.456197 12 6 0 -1.586450 0.318146 -0.512786 13 8 0 -1.533171 -0.470925 -1.427529 14 8 0 -2.557841 0.270980 0.463043 15 6 0 -3.553750 -0.775295 0.350298 16 1 0 -3.895839 -0.871075 -0.685543 17 1 0 -3.111057 -1.712473 0.703478 18 1 0 -4.350760 -0.425570 1.014995 19 6 0 1.712704 -2.196791 -0.808297 20 1 0 1.814451 -2.845973 0.066896 21 1 0 0.702810 -2.259643 -1.231903 22 1 0 2.484043 -2.396338 -1.559745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090701 0.000000 3 C 1.342404 2.150073 0.000000 4 H 2.152117 2.563804 1.087191 0.000000 5 C 2.386630 3.420056 1.477733 2.230105 0.000000 6 H 3.151454 4.164649 2.227688 2.789381 1.089072 7 C 2.850815 3.860279 2.357838 3.168130 1.340968 8 H 2.834534 3.653214 2.565913 3.267471 2.132799 9 C 1.497313 2.178284 2.487938 3.500801 2.789226 10 O 2.475088 2.934759 3.494621 4.499132 3.639559 11 O 2.286285 3.003706 2.891390 3.859156 2.916473 12 C 3.973078 5.000558 3.693016 4.574278 2.488045 13 O 4.533222 5.588804 4.299887 5.220129 3.014461 14 O 4.702897 5.608018 4.565675 5.395652 3.571514 15 C 5.926406 6.816494 5.905183 6.787577 4.854833 16 H 6.450988 7.419791 6.290091 7.154157 5.064560 17 H 5.862868 6.687896 6.074823 7.044445 5.157561 18 H 6.580073 7.405050 6.540865 7.348679 5.566461 19 C 3.668043 4.302418 4.302129 5.291621 4.068329 20 H 3.977717 4.425913 4.864577 5.867251 4.794683 21 H 4.147848 4.950150 4.564801 5.593543 3.971179 22 H 4.236397 4.789486 4.775679 5.656485 4.608693 6 7 8 9 10 6 H 0.000000 7 C 2.167882 0.000000 8 H 3.134234 1.102949 0.000000 9 C 3.412011 2.868707 3.000708 0.000000 10 O 4.334442 3.286307 3.190248 1.205971 0.000000 11 O 3.082866 3.355473 3.873136 1.378807 2.267089 12 C 2.864850 1.466299 2.148355 3.462398 3.556140 13 O 2.993074 2.424281 3.275633 3.795880 3.929469 14 O 4.136793 2.281474 2.325520 4.170083 3.911855 15 C 5.265366 3.641826 3.749358 5.139624 4.673237 16 H 5.257564 3.998401 4.354437 5.664070 5.344771 17 H 5.586553 4.010124 4.090746 4.853849 4.201205 18 H 6.070212 4.274366 4.157595 5.906811 5.368253 19 C 4.070622 4.273459 4.843060 2.431978 2.730511 20 H 4.973195 4.819025 5.189613 2.596105 2.476649 21 H 3.888777 3.980159 4.663378 2.893025 3.044325 22 H 4.404776 5.053175 5.709949 3.238104 3.719794 11 12 13 14 15 11 O 0.000000 12 C 3.722393 0.000000 13 O 3.641717 1.209226 0.000000 14 O 4.735768 1.377703 2.274782 0.000000 15 C 5.572637 2.410559 2.708514 1.448874 0.000000 16 H 5.860739 2.603338 2.508558 2.100900 1.095064 17 H 5.279598 2.815517 2.927858 2.073148 1.094996 18 H 6.491529 3.244786 3.729181 2.001098 1.095151 19 C 1.451067 4.158924 3.727971 5.093500 5.576606 20 H 2.106170 4.681218 4.368150 5.384167 5.760695 21 H 2.069074 3.521766 2.870086 4.461920 4.777547 22 H 2.001406 5.003345 4.456759 6.052011 6.536894 16 17 18 19 20 16 H 0.000000 17 H 1.803666 0.000000 18 H 1.815836 1.813843 0.000000 19 C 5.764403 5.078257 6.574740 0.000000 20 H 6.088826 5.094182 6.690820 1.094418 0.000000 21 H 4.834687 4.311690 5.826744 1.096940 1.807320 22 H 6.617669 6.074124 7.564902 1.095197 1.815622 21 22 21 H 0.000000 22 H 1.816303 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3223865 0.6738656 0.5737486 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4605131566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205175978841 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=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.52D-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=7.13D-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 0.005110779 0.000253255 -0.000718009 2 1 0.000618436 0.000018276 -0.000295756 3 6 0.000193161 0.000136739 0.002000898 4 1 -0.000248737 0.000111970 0.000192709 5 6 0.000201971 -0.002273874 0.002728005 6 1 0.000151923 -0.000366270 0.000258043 7 6 -0.001136202 -0.001395956 0.000893658 8 1 -0.000232565 -0.000092513 0.000048605 9 6 0.003900699 0.000671081 0.000052400 10 8 0.002411925 0.004124471 0.000728954 11 8 0.003019325 -0.001100016 0.000137625 12 6 -0.001980301 -0.000033541 -0.001114336 13 8 -0.003906161 0.001250698 -0.002672906 14 8 -0.003688398 0.000376929 -0.002407446 15 6 -0.001419221 -0.001171907 -0.000318995 16 1 -0.000180928 -0.000195961 0.000006337 17 1 0.000013369 -0.000021196 -0.000000261 18 1 -0.000108758 -0.000150844 0.000012450 19 6 -0.001987325 -0.000141506 0.000359863 20 1 -0.000256165 -0.000030003 0.000023726 21 1 -0.000202624 0.000225435 0.000104802 22 1 -0.000274202 -0.000195265 -0.000020367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005110779 RMS 0.001529247 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 = 0.001783836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.37836 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074040 1.039742 0.881347 2 1 0 2.872354 1.165767 1.613506 3 6 0 1.642757 2.015863 0.067422 4 1 0 2.061059 3.018917 0.036295 5 6 0 0.478742 1.674670 -0.776964 6 1 0 0.610217 1.567431 -1.853051 7 6 0 -0.608011 1.315573 -0.078695 8 1 0 -0.721491 1.589113 0.983668 9 6 0 1.559865 -0.362869 0.782609 10 8 0 0.955519 -1.059967 1.559196 11 8 0 1.965284 -0.812871 -0.455906 12 6 0 -1.590851 0.318093 -0.515187 13 8 0 -1.539667 -0.468717 -1.432011 14 8 0 -2.564013 0.271601 0.459055 15 6 0 -3.556946 -0.777869 0.349480 16 1 0 -3.900607 -0.876184 -0.685578 17 1 0 -3.110764 -1.713117 0.703385 18 1 0 -4.353754 -0.429545 1.015177 19 6 0 1.708217 -2.197096 -0.807434 20 1 0 1.807532 -2.846841 0.067602 21 1 0 0.697136 -2.253536 -1.229132 22 1 0 2.476791 -2.401658 -1.560384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090525 0.000000 3 C 1.342122 2.150570 0.000000 4 H 2.152073 2.565143 1.087227 0.000000 5 C 2.387071 3.420923 1.477948 2.229825 0.000000 6 H 3.146136 4.158800 2.226083 2.789513 1.089381 7 C 2.862021 3.872845 2.361718 3.168365 1.340732 8 H 2.850837 3.673097 2.571243 3.268706 2.132534 9 C 1.497144 2.179392 2.485302 3.499236 2.784360 10 O 2.473731 2.937873 3.486892 4.492076 3.628113 11 O 2.287411 3.003374 2.894760 3.864458 2.915605 12 C 3.987795 5.016980 3.698388 4.575482 2.488382 13 O 4.548181 5.604699 4.306885 5.223480 3.016152 14 O 4.720159 5.629065 4.570857 5.396088 3.571373 15 C 5.940925 6.834573 5.909433 6.787905 4.854956 16 H 6.467027 7.438303 6.297605 7.157819 5.068915 17 H 5.872997 6.701790 6.075006 7.041655 5.152968 18 H 6.594941 7.424261 6.544952 7.348464 5.567091 19 C 3.669187 4.304070 4.303334 5.295581 4.062403 20 H 3.979790 4.429976 4.865494 5.871317 4.787801 21 H 4.146765 4.950131 4.561032 5.591096 3.960171 22 H 4.238808 4.791302 4.781198 5.666114 4.606778 6 7 8 9 10 6 H 0.000000 7 C 2.166992 0.000000 8 H 3.133830 1.102867 0.000000 9 C 3.402145 2.873794 3.009193 0.000000 10 O 4.320404 3.281844 3.187667 1.205931 0.000000 11 O 3.074746 3.360716 3.880807 1.378690 2.267448 12 C 2.862766 1.466788 2.148917 3.474909 3.561757 13 O 2.990849 2.425519 3.277130 3.810884 3.939905 14 O 4.135305 2.281446 2.325068 4.184926 3.920521 15 C 5.264677 3.641709 3.747613 5.151851 4.680313 16 H 5.261348 4.001661 4.355554 5.677659 5.353013 17 H 5.580597 4.006043 4.085573 4.862532 4.206384 18 H 6.070885 4.274644 4.155635 5.918565 5.374175 19 C 4.058397 4.270225 4.842201 2.432002 2.731402 20 H 4.960672 4.814763 5.187757 2.596669 2.478649 21 H 3.872547 3.970573 4.655635 2.892408 3.044034 22 H 4.395842 5.052644 5.712046 3.238369 3.721047 11 12 13 14 15 11 O 0.000000 12 C 3.732116 0.000000 13 O 3.654573 1.209238 0.000000 14 O 4.746342 1.377807 2.274530 0.000000 15 C 5.580761 2.411288 2.709003 1.448899 0.000000 16 H 5.870727 2.605821 2.509428 2.100971 1.095040 17 H 5.284000 2.814403 2.928616 2.073098 1.094996 18 H 6.499328 3.245706 3.729524 2.001012 1.095165 19 C 1.451115 4.158778 3.731774 5.094154 5.574459 20 H 2.106176 4.680327 4.371276 5.384080 5.756537 21 H 2.069201 3.515377 2.868801 4.456610 4.771458 22 H 2.001438 5.003518 4.459223 6.052615 6.533777 16 17 18 19 20 16 H 0.000000 17 H 1.803754 0.000000 18 H 1.815873 1.813780 0.000000 19 C 5.763555 5.073400 6.572187 0.000000 20 H 6.085526 5.087159 6.686005 1.094403 0.000000 21 H 4.830299 4.304273 5.820253 1.096950 1.807349 22 H 6.615403 6.067908 7.561685 1.095210 1.815608 21 22 21 H 0.000000 22 H 1.816271 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3242331 0.6715938 0.5722842 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3092358623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205784691064 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=1.35D-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=4.34D-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=2.87D-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 0.004729375 0.000285975 -0.000716425 2 1 0.000567851 0.000030357 -0.000277727 3 6 0.000161798 0.000088647 0.001776265 4 1 -0.000231769 0.000098261 0.000167197 5 6 0.000110996 -0.002144044 0.002560442 6 1 0.000122789 -0.000334168 0.000240002 7 6 -0.001046867 -0.001395467 0.000948493 8 1 -0.000207948 -0.000104038 0.000057969 9 6 0.003742038 0.000625219 0.000053556 10 8 0.002499742 0.003838779 0.000735824 11 8 0.003042979 -0.001111451 0.000202592 12 6 -0.001886061 -0.000016903 -0.001003825 13 8 -0.003708381 0.001342092 -0.002570636 14 8 -0.003549619 0.000345413 -0.002266952 15 6 -0.001388837 -0.001094319 -0.000399722 16 1 -0.000169040 -0.000180934 -0.000004372 17 1 0.000005827 -0.000019776 -0.000009074 18 1 -0.000110149 -0.000142890 0.000000046 19 6 -0.001959341 -0.000119378 0.000390157 20 1 -0.000255119 -0.000028408 0.000025773 21 1 -0.000197156 0.000228727 0.000106828 22 1 -0.000273109 -0.000191695 -0.000016412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729375 RMS 0.001460093 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 = 0.001805114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.55553 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084924 1.040377 0.879675 2 1 0 2.888156 1.166779 1.606117 3 6 0 1.643067 2.016073 0.071359 4 1 0 2.054807 3.021893 0.040671 5 6 0 0.478902 1.669704 -0.771045 6 1 0 0.613351 1.558347 -1.846650 7 6 0 -0.610418 1.312251 -0.076369 8 1 0 -0.727071 1.586015 0.985502 9 6 0 1.568638 -0.361399 0.782721 10 8 0 0.960052 -1.053355 1.560545 11 8 0 1.970754 -0.814851 -0.455487 12 6 0 -1.595256 0.318079 -0.517453 13 8 0 -1.546140 -0.466247 -1.436535 14 8 0 -2.570246 0.272191 0.455120 15 6 0 -3.560235 -0.780389 0.348430 16 1 0 -3.905283 -0.881122 -0.685909 17 1 0 -3.110680 -1.713753 0.703040 18 1 0 -4.356939 -0.433491 1.015018 19 6 0 1.703581 -2.197365 -0.806457 20 1 0 1.800311 -2.847712 0.068406 21 1 0 0.691313 -2.247049 -1.226182 22 1 0 2.469238 -2.407142 -1.560956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090356 0.000000 3 C 1.341863 2.151053 0.000000 4 H 2.152031 2.566425 1.087266 0.000000 5 C 2.387517 3.421745 1.478139 2.229524 0.000000 6 H 3.141126 4.153271 2.224541 2.789578 1.089680 7 C 2.872770 3.884835 2.365456 3.168596 1.340510 8 H 2.866398 3.691990 2.576463 3.270061 2.132331 9 C 1.496973 2.180467 2.482730 3.497665 2.779765 10 O 2.472375 2.940860 3.479306 4.485104 3.617025 11 O 2.288573 3.003114 2.898116 3.869605 2.915169 12 C 4.002175 5.032973 3.703595 4.576579 2.488640 13 O 4.562825 5.620274 4.313548 5.226479 3.017608 14 O 4.737189 5.649710 4.576068 5.396642 3.571250 15 C 5.955269 6.852370 5.913655 6.788281 4.854978 16 H 6.482731 7.456413 6.304869 7.161293 5.072972 17 H 5.883089 6.715582 6.075255 7.038987 5.148379 18 H 6.609706 7.443229 6.549116 7.348437 5.567658 19 C 3.670346 4.305949 4.304333 5.299211 4.056515 20 H 3.982009 4.434422 4.866326 5.875185 4.780988 21 H 4.145354 4.949975 4.556715 5.588004 3.948825 22 H 4.241435 4.793616 4.786632 5.675508 4.605005 6 7 8 9 10 6 H 0.000000 7 C 2.166119 0.000000 8 H 3.133462 1.102780 0.000000 9 C 3.392874 2.878789 3.017254 0.000000 10 O 4.306991 3.277492 3.184860 1.205898 0.000000 11 O 3.067564 3.366117 3.888299 1.378577 2.267771 12 C 2.860590 1.467255 2.149484 3.487459 3.567703 13 O 2.988408 2.426661 3.278554 3.825955 3.950719 14 O 4.133719 2.281475 2.324807 4.199895 3.929636 15 C 5.263733 3.641567 3.746004 5.164252 4.687934 16 H 5.264635 4.004817 4.356766 5.691291 5.361688 17 H 5.574583 4.001935 4.080422 4.871471 4.212161 18 H 6.071273 4.274945 4.153940 5.930567 5.380727 19 C 4.046725 4.266735 4.840780 2.431968 2.732085 20 H 4.948704 4.810183 5.185235 2.597243 2.480369 21 H 3.856437 3.960453 4.647122 2.891551 3.043513 22 H 4.387601 5.051947 5.713681 3.238668 3.722116 11 12 13 14 15 11 O 0.000000 12 C 3.742165 0.000000 13 O 3.667769 1.209252 0.000000 14 O 4.757262 1.377900 2.274300 0.000000 15 C 5.589213 2.411955 2.709495 1.448926 0.000000 16 H 5.880926 2.608196 2.510202 2.101048 1.095018 17 H 5.288779 2.813264 2.929477 2.073043 1.094995 18 H 6.507497 3.246570 3.729849 2.000937 1.095178 19 C 1.451174 4.158522 3.735566 5.094691 5.572193 20 H 2.106190 4.679245 4.374352 5.383782 5.752190 21 H 2.069331 3.508643 2.867351 4.450968 4.765098 22 H 2.001484 5.003583 4.461594 6.053081 6.530438 16 17 18 19 20 16 H 0.000000 17 H 1.803842 0.000000 18 H 1.815908 1.813715 0.000000 19 C 5.762498 5.068488 6.569545 0.000000 20 H 6.081962 5.080006 6.681038 1.094391 0.000000 21 H 4.825593 4.296680 5.813504 1.096961 1.807382 22 H 6.612788 6.061514 7.558283 1.095220 1.815595 21 22 21 H 0.000000 22 H 1.816238 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3260972 0.6693166 0.5708103 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1580882656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206364317140 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=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.05D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.45D-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=7.06D-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 0.004380425 0.000312223 -0.000718702 2 1 0.000522632 0.000040658 -0.000262435 3 6 0.000130159 0.000046118 0.001569050 4 1 -0.000216278 0.000086029 0.000143943 5 6 0.000026559 -0.002016164 0.002398408 6 1 0.000096295 -0.000303549 0.000222455 7 6 -0.000968105 -0.001386613 0.000990373 8 1 -0.000185235 -0.000114088 0.000066077 9 6 0.003590336 0.000580385 0.000058350 10 8 0.002573759 0.003562776 0.000744078 11 8 0.003050528 -0.001119792 0.000262666 12 6 -0.001798226 0.000000181 -0.000901413 13 8 -0.003518191 0.001420719 -0.002466850 14 8 -0.003410335 0.000308820 -0.002126619 15 6 -0.001363518 -0.001018543 -0.000477663 16 1 -0.000157834 -0.000166023 -0.000014881 17 1 -0.000002332 -0.000018738 -0.000017528 18 1 -0.000111805 -0.000134809 -0.000012032 19 6 -0.001924018 -0.000096632 0.000418868 20 1 -0.000253079 -0.000026500 0.000027792 21 1 -0.000190788 0.000230877 0.000108393 22 1 -0.000270951 -0.000187335 -0.000012329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380425 RMS 0.001395017 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 = 0.001841201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.73271 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.095507 1.041105 0.877910 2 1 0 2.903439 1.168122 1.598768 3 6 0 1.643313 2.016192 0.074992 4 1 0 2.048682 3.024651 0.044602 5 6 0 0.478866 1.664810 -0.765235 6 1 0 0.615881 1.549710 -1.840416 7 6 0 -0.612755 1.308798 -0.073838 8 1 0 -0.732275 1.582486 0.987639 9 6 0 1.577469 -0.359969 0.782856 10 8 0 0.964936 -1.046926 1.561975 11 8 0 1.976492 -0.816939 -0.454939 12 6 0 -1.599664 0.318108 -0.519582 13 8 0 -1.552582 -0.463521 -1.441086 14 8 0 -2.576523 0.272738 0.451254 15 6 0 -3.563628 -0.782846 0.347138 16 1 0 -3.909861 -0.885860 -0.686559 17 1 0 -3.110846 -1.714388 0.702428 18 1 0 -4.360331 -0.437388 1.014495 19 6 0 1.698815 -2.197591 -0.805361 20 1 0 1.792811 -2.848575 0.069314 21 1 0 0.685376 -2.240202 -1.223058 22 1 0 2.461411 -2.412766 -1.561448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090194 0.000000 3 C 1.341623 2.151518 0.000000 4 H 2.151988 2.567633 1.087307 0.000000 5 C 2.387983 3.422537 1.478307 2.229199 0.000000 6 H 3.136442 4.148073 2.223064 2.789563 1.089971 7 C 2.883083 3.896283 2.369051 3.168821 1.340302 8 H 2.881230 3.709931 2.581559 3.271526 2.132184 9 C 1.496799 2.181507 2.480232 3.496100 2.775472 10 O 2.471033 2.943736 3.471888 4.478243 3.606339 11 O 2.289755 3.002899 2.901459 3.874605 2.915175 12 C 4.016217 5.048551 3.708627 4.577566 2.488823 13 O 4.577138 5.635520 4.319863 5.229122 3.018832 14 O 4.753976 5.669963 4.581291 5.397306 3.571150 15 C 5.969449 6.869920 5.917847 6.788709 4.854909 16 H 6.498092 7.474130 6.311863 7.164561 5.076714 17 H 5.893186 6.729332 6.075602 7.036473 5.143835 18 H 6.624383 7.461996 6.553356 7.348595 5.568169 19 C 3.671501 4.308013 4.305122 5.302515 4.050683 20 H 3.984352 4.439209 4.867067 5.878849 4.774261 21 H 4.143611 4.949664 4.551865 5.584285 3.937177 22 H 4.244240 4.796364 4.791961 5.684650 4.603376 6 7 8 9 10 6 H 0.000000 7 C 2.165268 0.000000 8 H 3.133129 1.102690 0.000000 9 C 3.384241 2.883712 3.024894 0.000000 10 O 4.294255 3.273290 3.181853 1.205874 0.000000 11 O 3.061346 3.371676 3.895599 1.378469 2.268057 12 C 2.858337 1.467700 2.150054 3.500044 3.573985 13 O 2.985766 2.427705 3.279901 3.841075 3.961897 14 O 4.132053 2.281562 2.324737 4.214965 3.939181 15 C 5.262557 3.641407 3.744542 5.176828 4.696110 16 H 5.267422 4.007849 4.358064 5.704957 5.370800 17 H 5.568563 3.997837 4.075331 4.880698 4.218569 18 H 6.071390 4.275273 4.152518 5.942821 5.387926 19 C 4.035636 4.263010 4.838805 2.431875 2.732561 20 H 4.937322 4.805309 5.182054 2.597821 2.481804 21 H 3.840494 3.949842 4.637872 2.890467 3.042773 22 H 4.380071 5.051091 5.714850 3.238995 3.723000 11 12 13 14 15 11 O 0.000000 12 C 3.752520 0.000000 13 O 3.681271 1.209268 0.000000 14 O 4.768494 1.377982 2.274089 0.000000 15 C 5.597984 2.412562 2.709985 1.448955 0.000000 16 H 5.891312 2.610446 2.510865 2.101132 1.094997 17 H 5.293952 2.812120 2.930445 2.072983 1.094995 18 H 6.516029 3.247376 3.730150 2.000872 1.095191 19 C 1.451242 4.158170 3.739349 5.095108 5.569835 20 H 2.106212 4.677987 4.377379 5.383266 5.747683 21 H 2.069461 3.501604 2.865761 4.445016 4.758512 22 H 2.001543 5.003548 4.463876 6.053403 6.526901 16 17 18 19 20 16 H 0.000000 17 H 1.803931 0.000000 18 H 1.815940 1.813651 0.000000 19 C 5.761250 5.063571 6.566845 0.000000 20 H 6.078163 5.072777 6.675954 1.094382 0.000000 21 H 4.820609 4.288972 5.806543 1.096971 1.807418 22 H 6.609840 6.054991 7.554719 1.095226 1.815583 21 22 21 H 0.000000 22 H 1.816202 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3279747 0.6670347 0.5693270 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0069136997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206916825538 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=3.05D-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=1.39D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-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 0.004060786 0.000332707 -0.000723803 2 1 0.000482069 0.000049341 -0.000249424 3 6 0.000099289 0.000008818 0.001378564 4 1 -0.000202022 0.000075124 0.000122798 5 6 -0.000051113 -0.001890901 0.002243066 6 1 0.000072293 -0.000274482 0.000205572 7 6 -0.000898493 -0.001370816 0.001021156 8 1 -0.000164401 -0.000122729 0.000073003 9 6 0.003445012 0.000537013 0.000065393 10 8 0.002635270 0.003298666 0.000753824 11 8 0.003042744 -0.001125346 0.000316900 12 6 -0.001715943 0.000016959 -0.000806677 13 8 -0.003336472 0.001487179 -0.002362528 14 8 -0.003271163 0.000268192 -0.001987585 15 6 -0.001342804 -0.000944670 -0.000552486 16 1 -0.000147320 -0.000151299 -0.000025120 17 1 -0.000010980 -0.000018039 -0.000025589 18 1 -0.000113664 -0.000126634 -0.000023724 19 6 -0.001881670 -0.000074228 0.000445602 20 1 -0.000250073 -0.000024352 0.000029766 21 1 -0.000183606 0.000231831 0.000109464 22 1 -0.000267738 -0.000182332 -0.000008173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060786 RMS 0.001333802 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 = 0.001891830 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 6.90989 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105794 1.041916 0.876044 2 1 0 2.918238 1.169777 1.591427 3 6 0 1.643494 2.016226 0.078323 4 1 0 2.042681 3.027200 0.048095 5 6 0 0.478631 1.660005 -0.759545 6 1 0 0.617815 1.541545 -1.834367 7 6 0 -0.615029 1.305230 -0.071119 8 1 0 -0.737104 1.578537 0.990068 9 6 0 1.586348 -0.358585 0.783020 10 8 0 0.970165 -1.040694 1.563492 11 8 0 1.982477 -0.819132 -0.454263 12 6 0 -1.604075 0.318182 -0.521572 13 8 0 -1.558984 -0.460545 -1.445651 14 8 0 -2.582829 0.273226 0.447474 15 6 0 -3.567134 -0.785229 0.345591 16 1 0 -3.914337 -0.890368 -0.687547 17 1 0 -3.111298 -1.715028 0.701538 18 1 0 -4.363944 -0.441215 1.013587 19 6 0 1.693941 -2.197772 -0.804145 20 1 0 1.785060 -2.849421 0.070332 21 1 0 0.679356 -2.233018 -1.219771 22 1 0 2.453343 -2.418505 -1.561848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090040 0.000000 3 C 1.341402 2.151960 0.000000 4 H 2.151937 2.568754 1.087351 0.000000 5 C 2.388482 3.423314 1.478452 2.228846 0.000000 6 H 3.132098 4.143214 2.221648 2.789458 1.090252 7 C 2.892980 3.907222 2.372504 3.169040 1.340107 8 H 2.895347 3.726962 2.586522 3.273094 2.132086 9 C 1.496623 2.182508 2.477820 3.494552 2.771507 10 O 2.469717 2.946515 3.464658 4.471518 3.596092 11 O 2.290944 3.002708 2.904791 3.879466 2.915625 12 C 4.029919 5.063723 3.713479 4.578442 2.488932 13 O 4.591106 5.650425 4.325824 5.231408 3.019826 14 O 4.770508 5.689830 4.586515 5.398076 3.571076 15 C 5.983474 6.887249 5.922012 6.789193 4.854761 16 H 6.513104 7.491462 6.318570 7.167606 5.080133 17 H 5.903325 6.743093 6.076076 7.034147 5.139377 18 H 6.638985 7.480600 6.557671 7.348941 5.568631 19 C 3.672633 4.310227 4.305703 5.305494 4.044925 20 H 3.986796 4.444296 4.867712 5.882307 4.767639 21 H 4.141541 4.949186 4.546502 5.579967 3.925269 22 H 4.247190 4.799483 4.797172 5.693528 4.601894 6 7 8 9 10 6 H 0.000000 7 C 2.164438 0.000000 8 H 3.132827 1.102596 0.000000 9 C 3.376280 2.888581 3.032118 0.000000 10 O 4.282237 3.269275 3.178672 1.205856 0.000000 11 O 3.056106 3.377388 3.902695 1.378366 2.268304 12 C 2.856019 1.468122 2.150626 3.512659 3.580607 13 O 2.982938 2.428652 3.281169 3.856226 3.973425 14 O 4.130322 2.281711 2.324854 4.230108 3.949133 15 C 5.261169 3.641235 3.743235 5.189580 4.704851 16 H 5.269706 4.010744 4.359438 5.718645 5.380347 17 H 5.562587 3.993785 4.070334 4.890241 4.225640 18 H 6.071253 4.275631 4.151376 5.955331 5.395785 19 C 4.025158 4.259073 4.836289 2.431723 2.732835 20 H 4.926553 4.800163 5.178228 2.598398 2.482957 21 H 3.824768 3.938787 4.627927 2.889170 3.041835 22 H 4.373263 5.050088 5.715555 3.239345 3.723699 11 12 13 14 15 11 O 0.000000 12 C 3.763159 0.000000 13 O 3.695047 1.209285 0.000000 14 O 4.780000 1.378054 2.273896 0.000000 15 C 5.607058 2.413108 2.710468 1.448987 0.000000 16 H 5.901857 2.612557 2.511406 2.101223 1.094979 17 H 5.299533 2.810990 2.931523 2.072917 1.094994 18 H 6.524912 3.248119 3.730420 2.000820 1.095204 19 C 1.451317 4.157737 3.743128 5.095405 5.567413 20 H 2.106240 4.676569 4.380361 5.382529 5.743052 21 H 2.069589 3.494304 2.864062 4.438786 4.751751 22 H 2.001613 5.003425 4.466080 6.053579 6.523194 16 17 18 19 20 16 H 0.000000 17 H 1.804021 0.000000 18 H 1.815969 1.813587 0.000000 19 C 5.759834 5.058700 6.564116 0.000000 20 H 6.074158 5.065530 6.670791 1.094376 0.000000 21 H 4.815391 4.281215 5.799425 1.096982 1.807456 22 H 6.606584 6.048390 7.551023 1.095230 1.815572 21 22 21 H 0.000000 22 H 1.816163 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298614 0.6647488 0.5678346 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8555541098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207444038287 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=1.36D-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=5.17D-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 0.003767681 0.000348115 -0.000730813 2 1 0.000445556 0.000056555 -0.000238297 3 6 0.000069919 -0.000023573 0.001204086 4 1 -0.000188821 0.000065414 0.000103627 5 6 -0.000121920 -0.001768953 0.002095246 6 1 0.000050642 -0.000247030 0.000189479 7 6 -0.000836729 -0.001349465 0.001042512 8 1 -0.000145379 -0.000130055 0.000078826 9 6 0.003305576 0.000495469 0.000073558 10 8 0.002685444 0.003048058 0.000765032 11 8 0.003020405 -0.001128257 0.000364618 12 6 -0.001638507 0.000032871 -0.000719145 13 8 -0.003163825 0.001542190 -0.002258592 14 8 -0.003132689 0.000224525 -0.001850832 15 6 -0.001326185 -0.000872751 -0.000623900 16 1 -0.000137499 -0.000136821 -0.000035024 17 1 -0.000019988 -0.000017632 -0.000033235 18 1 -0.000115664 -0.000118398 -0.000034975 19 6 -0.001832679 -0.000052965 0.000470109 20 1 -0.000246136 -0.000022030 0.000031689 21 1 -0.000175711 0.000231553 0.000110021 22 1 -0.000263491 -0.000176822 -0.000003989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767681 RMS 0.001276228 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 = 0.001955660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.08707 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115793 1.042804 0.874068 2 1 0 2.932584 1.171722 1.584068 3 6 0 1.643605 2.016177 0.081353 4 1 0 2.036807 3.029548 0.051156 5 6 0 0.478198 1.655305 -0.753983 6 1 0 0.619163 1.533871 -1.828517 7 6 0 -0.617247 1.301562 -0.068226 8 1 0 -0.741564 1.574184 0.992776 9 6 0 1.595266 -0.357250 0.783217 10 8 0 0.975733 -1.034670 1.565104 11 8 0 1.988682 -0.821428 -0.453464 12 6 0 -1.608485 0.318302 -0.523423 13 8 0 -1.565339 -0.457329 -1.450219 14 8 0 -2.589147 0.273645 0.443797 15 6 0 -3.570764 -0.787529 0.343781 16 1 0 -3.918709 -0.894618 -0.688891 17 1 0 -3.112074 -1.715679 0.700359 18 1 0 -4.367791 -0.444951 1.012275 19 6 0 1.688982 -2.197907 -0.802807 20 1 0 1.777090 -2.850239 0.071465 21 1 0 0.673292 -2.225530 -1.216329 22 1 0 2.445067 -2.424338 -1.562144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089894 0.000000 3 C 1.341199 2.152377 0.000000 4 H 2.151877 2.569777 1.087400 0.000000 5 C 2.389022 3.424084 1.478577 2.228465 0.000000 6 H 3.128101 4.138697 2.220294 2.789254 1.090523 7 C 2.902479 3.917683 2.375816 3.169257 1.339924 8 H 2.908771 3.743123 2.591347 3.274763 2.132033 9 C 1.496446 2.183469 2.475502 3.493032 2.767888 10 O 2.468433 2.949202 3.457635 4.464950 3.586317 11 O 2.292129 3.002522 2.908112 3.884195 2.916519 12 C 4.043282 5.078500 3.718148 4.579208 2.488972 13 O 4.604719 5.664982 4.331428 5.233344 3.020597 14 O 4.786773 5.709315 4.591729 5.398946 3.571031 15 C 5.997354 6.904384 5.926152 6.789739 4.854545 16 H 6.527760 7.508417 6.324978 7.170419 5.083220 17 H 5.913543 6.756917 6.076710 7.032042 5.135046 18 H 6.653524 7.499071 6.562062 7.349474 5.569053 19 C 3.673728 4.312554 4.306078 5.308156 4.039260 20 H 3.989319 4.449641 4.868257 5.885555 4.761135 21 H 4.139152 4.948531 4.540658 5.575082 3.913146 22 H 4.250249 4.802913 4.802249 5.702129 4.600563 6 7 8 9 10 6 H 0.000000 7 C 2.163632 0.000000 8 H 3.132555 1.102499 0.000000 9 C 3.369017 2.893411 3.038935 0.000000 10 O 4.270973 3.265475 3.175340 1.205846 0.000000 11 O 3.051850 3.383247 3.909580 1.378266 2.268514 12 C 2.853646 1.468522 2.151198 3.525295 3.587571 13 O 2.979939 2.429502 3.282358 3.871392 3.985290 14 O 4.128539 2.281922 2.325154 4.245297 3.959468 15 C 5.259588 3.641059 3.742092 5.202510 4.714164 16 H 5.271488 4.013487 4.360876 5.732345 5.390331 17 H 5.556700 3.989815 4.065468 4.900127 4.233406 18 H 6.070877 4.276023 4.150519 5.968099 5.404317 19 C 4.015316 4.254948 4.833254 2.431516 2.732919 20 H 4.916416 4.794769 5.173775 2.598970 2.483832 21 H 3.809305 3.927341 4.617336 2.887680 3.040722 22 H 4.367184 5.048949 5.715804 3.239712 3.724218 11 12 13 14 15 11 O 0.000000 12 C 3.774055 0.000000 13 O 3.709064 1.209304 0.000000 14 O 4.791741 1.378117 2.273720 0.000000 15 C 5.616422 2.413595 2.710940 1.449022 0.000000 16 H 5.912533 2.614515 2.511811 2.101322 1.094963 17 H 5.305535 2.809894 2.932715 2.072845 1.094992 18 H 6.534132 3.248799 3.730652 2.000780 1.095215 19 C 1.451397 4.157241 3.746913 5.095584 5.564958 20 H 2.106275 4.675005 4.383306 5.381571 5.738334 21 H 2.069715 3.486791 2.862290 4.432314 4.744871 22 H 2.001694 5.003229 4.468221 6.053612 6.519349 16 17 18 19 20 16 H 0.000000 17 H 1.804110 0.000000 18 H 1.815996 1.813524 0.000000 19 C 5.758275 5.053928 6.561393 0.000000 20 H 6.069985 5.058326 6.665591 1.094373 0.000000 21 H 4.809988 4.273480 5.792207 1.096992 1.807498 22 H 6.603049 6.041765 7.547227 1.095230 1.815562 21 22 21 H 0.000000 22 H 1.816122 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3317532 0.6624597 0.5663334 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7038578734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207947639014 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=2.28D-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 0.003498656 0.000359092 -0.000738945 2 1 0.000412579 0.000062448 -0.000228711 3 6 0.000042527 -0.000051376 0.001044866 4 1 -0.000176545 0.000056786 0.000086305 5 6 -0.000185869 -0.001650996 0.001955482 6 1 0.000031198 -0.000221234 0.000174274 7 6 -0.000781616 -0.001323863 0.001055920 8 1 -0.000128077 -0.000136177 0.000083630 9 6 0.003171606 0.000456034 0.000081983 10 8 0.002725344 0.002812034 0.000777542 11 8 0.002984339 -0.001128536 0.000405378 12 6 -0.001565328 0.000047481 -0.000638376 13 8 -0.003000611 0.001586575 -0.002155856 14 8 -0.002995471 0.000178755 -0.001717177 15 6 -0.001313137 -0.000802809 -0.000691658 16 1 -0.000128361 -0.000122642 -0.000044534 17 1 -0.000029235 -0.000017467 -0.000040451 18 1 -0.000117748 -0.000110133 -0.000045742 19 6 -0.001777491 -0.000033485 0.000492261 20 1 -0.000241311 -0.000019589 0.000033560 21 1 -0.000167213 0.000230031 0.000110059 22 1 -0.000258236 -0.000170931 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498656 RMS 0.001222069 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 = 0.002030536 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.26424 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125509 1.043760 0.871975 2 1 0 2.946505 1.173938 1.576668 3 6 0 1.643647 2.016053 0.084087 4 1 0 2.031060 3.031704 0.053797 5 6 0 0.477569 1.650721 -0.748557 6 1 0 0.619938 1.526702 -1.822877 7 6 0 -0.619413 1.297804 -0.065173 8 1 0 -0.745662 1.569442 0.995751 9 6 0 1.604213 -0.355966 0.783449 10 8 0 0.981633 -1.028861 1.566816 11 8 0 1.995081 -0.823825 -0.452547 12 6 0 -1.612893 0.318469 -0.525135 13 8 0 -1.571643 -0.453882 -1.454778 14 8 0 -2.595461 0.273982 0.440235 15 6 0 -3.574527 -0.789736 0.341698 16 1 0 -3.922975 -0.898582 -0.690605 17 1 0 -3.113208 -1.716347 0.698881 18 1 0 -4.371883 -0.448575 1.010542 19 6 0 1.683963 -2.197996 -0.801346 20 1 0 1.768935 -2.851020 0.072719 21 1 0 0.667218 -2.217774 -1.212748 22 1 0 2.436623 -2.430241 -1.562326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089757 0.000000 3 C 1.341012 2.152764 0.000000 4 H 2.151803 2.570694 1.087453 0.000000 5 C 2.389609 3.424855 1.478682 2.228053 0.000000 6 H 3.124453 4.134521 2.218999 2.788943 1.090786 7 C 2.911595 3.927691 2.378991 3.169475 1.339752 8 H 2.921521 3.758455 2.596034 3.276534 2.132021 9 C 1.496269 2.184388 2.473284 3.491547 2.764627 10 O 2.467188 2.951803 3.450833 4.458555 3.577037 11 O 2.293305 3.002329 2.911424 3.888803 2.917849 12 C 4.056306 5.092888 3.722633 4.579869 2.488945 13 O 4.617970 5.679183 4.336678 5.234939 3.021155 14 O 4.802761 5.728419 4.596921 5.399913 3.571015 15 C 6.011099 6.921345 5.930274 6.790353 4.854273 16 H 6.542057 7.525000 6.331076 7.172992 5.085971 17 H 5.923876 6.770847 6.077536 7.030193 5.130878 18 H 6.668011 7.517436 6.566529 7.350196 5.569440 19 C 3.674772 4.314962 4.306254 5.310510 4.033708 20 H 3.991900 4.455201 4.868698 5.888592 4.754765 21 H 4.136459 4.947696 4.534367 5.569670 3.900858 22 H 4.253386 4.806596 4.807183 5.710445 4.599387 6 7 8 9 10 6 H 0.000000 7 C 2.162848 0.000000 8 H 3.132309 1.102400 0.000000 9 C 3.362465 2.898211 3.045354 0.000000 10 O 4.260486 3.261918 3.171883 1.205843 0.000000 11 O 3.048573 3.389240 3.916244 1.378172 2.268688 12 C 2.851228 1.468899 2.151770 3.537941 3.594874 13 O 2.976784 2.430257 3.283470 3.886555 3.997480 14 O 4.126715 2.282195 2.325633 4.260503 3.970162 15 C 5.257833 3.640888 3.741120 5.215616 4.724054 16 H 5.272770 4.016068 4.362368 5.746049 5.400750 17 H 5.550947 3.985963 4.060765 4.910382 4.241895 18 H 6.070277 4.276451 4.149950 5.981126 5.413530 19 C 4.006127 4.250661 4.829724 2.431257 2.732825 20 H 4.906926 4.789151 5.168720 2.599532 2.484438 21 H 3.794153 3.915564 4.606160 2.886016 3.039464 22 H 4.361838 5.047687 5.715607 3.240090 3.724565 11 12 13 14 15 11 O 0.000000 12 C 3.785179 0.000000 13 O 3.723284 1.209324 0.000000 14 O 4.803677 1.378172 2.273557 0.000000 15 C 5.626057 2.414026 2.711395 1.449060 0.000000 16 H 5.923314 2.616309 2.512067 2.101429 1.094949 17 H 5.311967 2.808850 2.934022 2.072769 1.094990 18 H 6.543674 3.249412 3.730840 2.000753 1.095226 19 C 1.451483 4.156700 3.750717 5.095652 5.562505 20 H 2.106316 4.673313 4.386226 5.380395 5.733570 21 H 2.069836 3.479117 2.860488 4.425639 4.737932 22 H 2.001784 5.002975 4.470320 6.053506 6.515404 16 17 18 19 20 16 H 0.000000 17 H 1.804199 0.000000 18 H 1.816019 1.813462 0.000000 19 C 5.756605 5.049309 6.558711 0.000000 20 H 6.065683 5.051225 6.660398 1.094372 0.000000 21 H 4.804453 4.265838 5.784948 1.097002 1.807541 22 H 6.599270 6.035174 7.543368 1.095228 1.815553 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): 1.3336462 0.6601681 0.5648237 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5516857727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208429180255 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=3.06D-03 Max=2.27D-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 0.003251547 0.000366243 -0.000747535 2 1 0.000382699 0.000067157 -0.000220375 3 6 0.000017393 -0.000074921 0.000900124 4 1 -0.000165102 0.000049139 0.000070712 5 6 -0.000243059 -0.001537636 0.001824067 6 1 0.000013819 -0.000197123 0.000160020 7 6 -0.000732088 -0.001295211 0.001062678 8 1 -0.000112386 -0.000141213 0.000087498 9 6 0.003042740 0.000418909 0.000090036 10 8 0.002755932 0.002591206 0.000791106 11 8 0.002935437 -0.001126088 0.000438958 12 6 -0.001495914 0.000060466 -0.000563938 13 8 -0.002846995 0.001621227 -0.002055034 14 8 -0.002860039 0.000131730 -0.001587304 15 6 -0.001303132 -0.000734846 -0.000755553 16 1 -0.000119885 -0.000108806 -0.000053594 17 1 -0.000038605 -0.000017493 -0.000047233 18 1 -0.000119858 -0.000101873 -0.000055984 19 6 -0.001716615 -0.000016282 0.000512039 20 1 -0.000235652 -0.000017078 0.000035390 21 1 -0.000158224 0.000227271 0.000109584 22 1 -0.000252014 -0.000164776 0.000004337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251547 RMS 0.001171102 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 = 0.002113506 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.44142 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134949 1.044779 0.869762 2 1 0 2.960023 1.176402 1.569207 3 6 0 1.643619 2.015857 0.086530 4 1 0 2.025441 3.033679 0.056031 5 6 0 0.476749 1.646264 -0.743271 6 1 0 0.620158 1.520046 -1.817454 7 6 0 -0.621533 1.293970 -0.061972 8 1 0 -0.749409 1.564326 0.998979 9 6 0 1.613179 -0.354735 0.783717 10 8 0 0.987858 -1.023271 1.568634 11 8 0 2.001643 -0.826318 -0.451522 12 6 0 -1.617296 0.318681 -0.526706 13 8 0 -1.577895 -0.450215 -1.459318 14 8 0 -2.601755 0.274227 0.436803 15 6 0 -3.578432 -0.791841 0.339336 16 1 0 -3.927136 -0.902235 -0.692704 17 1 0 -3.114732 -1.717037 0.697097 18 1 0 -4.376231 -0.452066 1.008373 19 6 0 1.678911 -2.198043 -0.799764 20 1 0 1.760630 -2.851756 0.074098 21 1 0 0.661174 -2.209792 -1.209040 22 1 0 2.428053 -2.436196 -1.562380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089630 0.000000 3 C 1.340839 2.153121 0.000000 4 H 2.151715 2.571502 1.087511 0.000000 5 C 2.390248 3.425634 1.478767 2.227611 0.000000 6 H 3.121153 4.130681 2.217759 2.788521 1.091039 7 C 2.920345 3.937271 2.382034 3.169698 1.339591 8 H 2.933623 3.772999 2.600581 3.278405 2.132044 9 C 1.496090 2.185261 2.471174 3.490106 2.761732 10 O 2.465982 2.954318 3.444264 4.452347 3.568270 11 O 2.294463 3.002120 2.914728 3.893296 2.919603 12 C 4.068990 5.106895 3.726933 4.580429 2.488856 13 O 4.630856 5.693025 4.341579 5.236204 3.021508 14 O 4.818461 5.747141 4.602083 5.400973 3.571029 15 C 6.024719 6.938152 5.934382 6.791042 4.853956 16 H 6.555993 7.541216 6.336859 7.175320 5.088381 17 H 5.934357 6.784926 6.078585 7.028631 5.126909 18 H 6.682456 7.535719 6.571075 7.351107 5.569799 19 C 3.675756 4.317424 4.306242 5.312569 4.028286 20 H 3.994518 4.460936 4.869035 5.891417 4.748540 21 H 4.133481 4.946683 4.527672 5.563778 3.888461 22 H 4.256572 4.810477 4.811966 5.718468 4.598370 6 7 8 9 10 6 H 0.000000 7 C 2.162088 0.000000 8 H 3.132087 1.102299 0.000000 9 C 3.356632 2.902990 3.051386 0.000000 10 O 4.250794 3.258622 3.168322 1.205845 0.000000 11 O 3.046259 3.395352 3.922680 1.378081 2.268828 12 C 2.848773 1.469255 2.152342 3.550586 3.602514 13 O 2.973487 2.430922 3.284508 3.901701 4.009984 14 O 4.124859 2.282528 2.326282 4.275700 3.981189 15 C 5.255922 3.640728 3.740324 5.228896 4.734526 16 H 5.273557 4.018477 4.363906 5.759746 5.411605 17 H 5.545366 3.982260 4.056259 4.921028 4.251133 18 H 6.069467 4.276919 4.149670 5.994411 5.423432 19 C 3.997604 4.246237 4.825727 2.430949 2.732572 20 H 4.898091 4.783331 5.163088 2.600079 2.484788 21 H 3.779358 3.903517 4.594460 2.884203 3.038096 22 H 4.357223 5.046318 5.714980 3.240473 3.724750 11 12 13 14 15 11 O 0.000000 12 C 3.796497 0.000000 13 O 3.737673 1.209346 0.000000 14 O 4.815765 1.378218 2.273407 0.000000 15 C 5.635945 2.414403 2.711828 1.449102 0.000000 16 H 5.934169 2.617930 2.512162 2.101543 1.094938 17 H 5.318835 2.807875 2.935445 2.072687 1.094988 18 H 6.553520 3.249960 3.730976 2.000739 1.095236 19 C 1.451571 4.156133 3.754557 5.095618 5.560090 20 H 2.106362 4.671511 4.389136 5.379008 5.728803 21 H 2.069950 3.471337 2.858702 4.418807 4.730994 22 H 2.001884 5.002680 4.472399 6.053271 6.511396 16 17 18 19 20 16 H 0.000000 17 H 1.804287 0.000000 18 H 1.816040 1.813401 0.000000 19 C 5.754854 5.044896 6.556107 0.000000 20 H 6.061295 5.044291 6.655256 1.094373 0.000000 21 H 4.798843 4.258360 5.777713 1.097011 1.807585 22 H 6.595286 6.028672 7.539484 1.095223 1.815545 21 22 21 H 0.000000 22 H 1.816031 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3355369 0.6578745 0.5633060 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3989155114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000297 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208890090970 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=2.26D-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 0.003024418 0.000370102 -0.000756037 2 1 0.000355554 0.000070807 -0.000213054 3 6 -0.000005352 -0.000094574 0.000769055 4 1 -0.000154427 0.000042383 0.000056731 5 6 -0.000293688 -0.001429390 0.001701106 6 1 -0.000001635 -0.000174688 0.000146753 7 6 -0.000687193 -0.001264553 0.001063906 8 1 -0.000098176 -0.000145295 0.000090520 9 6 0.002918687 0.000384252 0.000097295 10 8 0.002778094 0.002385787 0.000805394 11 8 0.002874652 -0.001120767 0.000465335 12 6 -0.001429909 0.000071621 -0.000495442 13 8 -0.002702968 0.001647054 -0.001956721 14 8 -0.002726871 0.000084191 -0.001461767 15 6 -0.001295662 -0.000668853 -0.000815413 16 1 -0.000112046 -0.000095349 -0.000062159 17 1 -0.000047997 -0.000017664 -0.000053581 18 1 -0.000121942 -0.000093647 -0.000065670 19 6 -0.001650592 -0.000001714 0.000529513 20 1 -0.000229212 -0.000014537 0.000037188 21 1 -0.000148864 0.000223301 0.000108614 22 1 -0.000244871 -0.000158465 0.000008434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024418 RMS 0.001123105 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 = 0.002201120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.61860 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144119 1.045852 0.867424 2 1 0 2.973160 1.179094 1.561669 3 6 0 1.643523 2.015596 0.088692 4 1 0 2.019953 3.035483 0.057871 5 6 0 0.475744 1.641943 -0.738126 6 1 0 0.619842 1.513907 -1.812250 7 6 0 -0.623608 1.290066 -0.058635 8 1 0 -0.752813 1.558853 1.002447 9 6 0 1.622153 -0.353558 0.784019 10 8 0 0.994399 -1.017900 1.570564 11 8 0 2.008337 -0.828902 -0.450397 12 6 0 -1.621689 0.318935 -0.528139 13 8 0 -1.584092 -0.446337 -1.463831 14 8 0 -2.608016 0.274370 0.433510 15 6 0 -3.582487 -0.793834 0.336689 16 1 0 -3.931195 -0.905553 -0.695197 17 1 0 -3.116678 -1.717753 0.695002 18 1 0 -4.380842 -0.455403 1.005758 19 6 0 1.673852 -2.198052 -0.798060 20 1 0 1.752215 -2.852439 0.075610 21 1 0 0.655196 -2.201630 -1.205221 22 1 0 2.419401 -2.442183 -1.562295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089513 0.000000 3 C 1.340680 2.153446 0.000000 4 H 2.151610 2.572196 1.087575 0.000000 5 C 2.390939 3.426423 1.478835 2.227138 0.000000 6 H 3.118196 4.127170 2.216573 2.787984 1.091284 7 C 2.928744 3.946446 2.384949 3.169932 1.339440 8 H 2.945101 3.786795 2.604993 3.280380 2.132100 9 C 1.495912 2.186088 2.469175 3.488715 2.759203 10 O 2.464820 2.956748 3.437936 4.446337 3.560031 11 O 2.295602 3.001889 2.918025 3.897683 2.921764 12 C 4.081337 5.120528 3.731052 4.580894 2.488708 13 O 4.643376 5.706507 4.346141 5.237154 3.021669 14 O 4.833865 5.765483 4.607207 5.402124 3.571073 15 C 6.038223 6.954820 5.938483 6.791814 4.853604 16 H 6.569567 7.557070 6.342324 7.177398 5.090451 17 H 5.945017 6.799188 6.079887 7.027387 5.123174 18 H 6.696867 7.553937 6.575700 7.352208 5.570137 19 C 3.676670 4.319912 4.306051 5.314348 4.023011 20 H 3.997153 4.466804 4.869265 5.894032 4.742469 21 H 4.130241 4.945496 4.520619 5.557456 3.876008 22 H 4.259778 4.814504 4.816590 5.726196 4.597515 6 7 8 9 10 6 H 0.000000 7 C 2.161351 0.000000 8 H 3.131887 1.102195 0.000000 9 C 3.351517 2.907750 3.057039 0.000000 10 O 4.241907 3.255602 3.164674 1.205852 0.000000 11 O 3.044883 3.401563 3.928877 1.377995 2.268936 12 C 2.846289 1.469590 2.152912 3.563217 3.610484 13 O 2.970064 2.431501 3.285473 3.916816 4.022792 14 O 4.122979 2.282919 2.327093 4.290860 3.992524 15 C 5.253872 3.640588 3.739709 5.242349 4.745580 16 H 5.273854 4.020707 4.365479 5.773427 5.422893 17 H 5.539993 3.978736 4.051978 4.932086 4.261145 18 H 6.068459 4.277430 4.149679 6.007953 5.434025 19 C 3.989757 4.241702 4.821293 2.430598 2.732178 20 H 4.889914 4.777332 5.156907 2.600609 2.484896 21 H 3.764964 3.891265 4.582305 2.882266 3.036653 22 H 4.353337 5.044857 5.713942 3.240856 3.724784 11 12 13 14 15 11 O 0.000000 12 C 3.807973 0.000000 13 O 3.752193 1.209370 0.000000 14 O 4.827961 1.378258 2.273266 0.000000 15 C 5.646064 2.414728 2.712233 1.449147 0.000000 16 H 5.945068 2.619370 2.512085 2.101666 1.094928 17 H 5.326140 2.806985 2.936984 2.072600 1.094985 18 H 6.563649 3.250441 3.731054 2.000738 1.095245 19 C 1.451662 4.155559 3.758451 5.095491 5.557749 20 H 2.106415 4.669620 4.392055 5.377420 5.724077 21 H 2.070057 3.463509 2.856982 4.411866 4.724122 22 H 2.001991 5.002365 4.474489 6.052918 6.507369 16 17 18 19 20 16 H 0.000000 17 H 1.804373 0.000000 18 H 1.816058 1.813342 0.000000 19 C 5.753059 5.040743 6.553618 0.000000 20 H 6.056869 5.037586 6.650214 1.094377 0.000000 21 H 4.793216 4.251119 5.770564 1.097020 1.807631 22 H 6.591142 6.022321 7.535615 1.095216 1.815538 21 22 21 H 0.000000 22 H 1.815981 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3374219 0.6555797 0.5617807 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2454442756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000308 -0.000135 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209331684503 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=8.03D-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 0.002815562 0.000371193 -0.000764013 2 1 0.000330818 0.000073524 -0.000206535 3 6 -0.000025683 -0.000110670 0.000650833 4 1 -0.000144462 0.000036426 0.000044247 5 6 -0.000337988 -0.001326656 0.001586512 6 1 -0.000015305 -0.000153925 0.000134487 7 6 -0.000646144 -0.001232854 0.001060576 8 1 -0.000085334 -0.000148529 0.000092770 9 6 0.002799176 0.000352098 0.000103468 10 8 0.002792628 0.002195641 0.000820075 11 8 0.002803042 -0.001112368 0.000484640 12 6 -0.001366936 0.000080806 -0.000432483 13 8 -0.002568414 0.001664991 -0.001861431 14 8 -0.002596428 0.000036797 -0.001341004 15 6 -0.001290247 -0.000604810 -0.000871114 16 1 -0.000104818 -0.000082305 -0.000070184 17 1 -0.000057313 -0.000017926 -0.000059500 18 1 -0.000123949 -0.000085485 -0.000074773 19 6 -0.001580030 0.000009982 0.000544816 20 1 -0.000222060 -0.000012003 0.000038973 21 1 -0.000139248 0.000218169 0.000107174 22 1 -0.000236867 -0.000152096 0.000012465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815562 RMS 0.001077868 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 = 0.002289828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.79578 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.153027 1.046974 0.864960 2 1 0 2.985935 1.181991 1.554044 3 6 0 1.643362 2.015275 0.090582 4 1 0 2.014597 3.037125 0.059333 5 6 0 0.474559 1.637764 -0.733122 6 1 0 0.619011 1.508284 -1.807265 7 6 0 -0.625641 1.286100 -0.055173 8 1 0 -0.755887 1.553036 1.006140 9 6 0 1.631126 -0.352434 0.784355 10 8 0 1.001248 -1.012746 1.572611 11 8 0 2.015130 -0.831569 -0.449184 12 6 0 -1.626069 0.319229 -0.529434 13 8 0 -1.590236 -0.442259 -1.468309 14 8 0 -2.614229 0.274403 0.430366 15 6 0 -3.586699 -0.795707 0.333754 16 1 0 -3.935154 -0.908513 -0.698093 17 1 0 -3.119071 -1.718499 0.692589 18 1 0 -4.385725 -0.458567 1.002688 19 6 0 1.668813 -2.198029 -0.796237 20 1 0 1.743731 -2.853061 0.077259 21 1 0 0.649321 -2.193339 -1.201308 22 1 0 2.410713 -2.448187 -1.562060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089405 0.000000 3 C 1.340533 2.153738 0.000000 4 H 2.151487 2.572777 1.087643 0.000000 5 C 2.391684 3.427224 1.478886 2.226637 0.000000 6 H 3.115574 4.123979 2.215437 2.787329 1.091520 7 C 2.936805 3.955238 2.387743 3.170182 1.339299 8 H 2.955979 3.799882 2.609273 3.282460 2.132184 9 C 1.495733 2.186867 2.467289 3.487379 2.757039 10 O 2.463699 2.959088 3.431856 4.440534 3.552324 11 O 2.296718 3.001635 2.921315 3.901972 2.924309 12 C 4.093349 5.133792 3.734993 4.581272 2.488506 13 O 4.655532 5.719628 4.350376 5.237807 3.021651 14 O 4.848965 5.783442 4.612285 5.403362 3.571144 15 C 6.051620 6.971364 5.942583 6.792674 4.853228 16 H 6.582781 7.572569 6.347471 7.179226 5.092182 17 H 5.955885 6.813666 6.081468 7.026486 5.119700 18 H 6.711252 7.572106 6.580405 7.353496 5.570458 19 C 3.677510 4.322403 4.305698 5.315863 4.017902 20 H 3.999784 4.472763 4.869389 5.896438 4.736562 21 H 4.126769 4.944146 4.513261 5.550760 3.863558 22 H 4.262977 4.818628 4.821053 5.733626 4.596828 6 7 8 9 10 6 H 0.000000 7 C 2.160637 0.000000 8 H 3.131708 1.102091 0.000000 9 C 3.347110 2.912491 3.062325 0.000000 10 O 4.233824 3.252867 3.160957 1.205864 0.000000 11 O 3.044413 3.407850 3.934825 1.377914 2.269017 12 C 2.843780 1.469904 2.153481 3.575820 3.618776 13 O 2.966526 2.432000 3.286372 3.931887 4.035894 14 O 4.121079 2.283366 2.328057 4.305958 4.004142 15 C 5.251698 3.640474 3.739277 5.255972 4.757219 16 H 5.273669 4.022753 4.367078 5.787085 5.434613 17 H 5.534858 3.975419 4.047949 4.943574 4.271949 18 H 6.067266 4.277986 4.149974 6.021747 5.445310 19 C 3.982590 4.237081 4.816454 2.430209 2.731663 20 H 4.882393 4.771176 5.150204 2.601116 2.484777 21 H 3.751015 3.878872 4.569766 2.880231 3.035174 22 H 4.350171 5.043318 5.712512 3.241234 3.724681 11 12 13 14 15 11 O 0.000000 12 C 3.819568 0.000000 13 O 3.766808 1.209395 0.000000 14 O 4.840222 1.378291 2.273133 0.000000 15 C 5.656392 2.415005 2.712605 1.449196 0.000000 16 H 5.955984 2.620624 2.511825 2.101798 1.094922 17 H 5.333883 2.806195 2.938640 2.072507 1.094982 18 H 6.574040 3.250856 3.731066 2.000749 1.095253 19 C 1.451755 4.154999 3.762421 5.095285 5.555520 20 H 2.106473 4.667660 4.395006 5.375642 5.719439 21 H 2.070154 3.455692 2.855378 4.404868 4.717378 22 H 2.002107 5.002051 4.476621 6.052463 6.503365 16 17 18 19 20 16 H 0.000000 17 H 1.804457 0.000000 18 H 1.816074 1.813285 0.000000 19 C 5.751255 5.036902 6.551282 0.000000 20 H 6.052451 5.031172 6.645318 1.094383 0.000000 21 H 4.787631 4.244183 5.763568 1.097028 1.807678 22 H 6.586886 6.016178 7.531805 1.095207 1.815531 21 22 21 H 0.000000 22 H 1.815928 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3392986 0.6532842 0.5602484 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0911905143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209755167468 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=2.22D-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=8.04D-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 0.002623395 0.000369939 -0.000771101 2 1 0.000308234 0.000075417 -0.000200666 3 6 -0.000043652 -0.000123593 0.000544608 4 1 -0.000135170 0.000031193 0.000033147 5 6 -0.000376281 -0.001229722 0.001480112 6 1 -0.000027324 -0.000134786 0.000123213 7 6 -0.000608232 -0.001200861 0.001053498 8 1 -0.000073728 -0.000151044 0.000094336 9 6 0.002684003 0.000322508 0.000108421 10 8 0.002800291 0.002020370 0.000834769 11 8 0.002721714 -0.001100725 0.000497160 12 6 -0.001306805 0.000087983 -0.000374725 13 8 -0.002443082 0.001675930 -0.001769553 14 8 -0.002469090 -0.000009926 -0.001225361 15 6 -0.001286433 -0.000542693 -0.000922554 16 1 -0.000098170 -0.000069694 -0.000077635 17 1 -0.000066476 -0.000018239 -0.000065004 18 1 -0.000125835 -0.000077410 -0.000083270 19 6 -0.001505534 0.000018673 0.000558124 20 1 -0.000214260 -0.000009505 0.000040759 21 1 -0.000129492 0.000211940 0.000105301 22 1 -0.000228071 -0.000145755 0.000016422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800291 RMS 0.001035189 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 = 0.002375806 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 7.97296 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161679 1.048138 0.862369 2 1 0 2.998366 1.185073 1.546323 3 6 0 1.643138 2.014902 0.092210 4 1 0 2.009372 3.038615 0.060436 5 6 0 0.473204 1.633729 -0.728258 6 1 0 0.617686 1.503171 -1.802498 7 6 0 -0.627634 1.282078 -0.051597 8 1 0 -0.758641 1.546890 1.010044 9 6 0 1.640088 -0.351361 0.784721 10 8 0 1.008396 -1.007805 1.574780 11 8 0 2.021989 -0.834314 -0.447897 12 6 0 -1.630431 0.319557 -0.530592 13 8 0 -1.596328 -0.437992 -1.472747 14 8 0 -2.620381 0.274319 0.427380 15 6 0 -3.591077 -0.797450 0.330529 16 1 0 -3.939017 -0.911094 -0.701396 17 1 0 -3.121935 -1.719278 0.689856 18 1 0 -4.390884 -0.461538 0.999159 19 6 0 1.663824 -2.197982 -0.794295 20 1 0 1.735218 -2.853616 0.079053 21 1 0 0.643585 -2.184970 -1.197317 22 1 0 2.402038 -2.454194 -1.561661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089307 0.000000 3 C 1.340397 2.153998 0.000000 4 H 2.151347 2.573245 1.087716 0.000000 5 C 2.392480 3.428039 1.478920 2.226108 0.000000 6 H 3.113276 4.121095 2.214348 2.786557 1.091748 7 C 2.944543 3.963664 2.390421 3.170453 1.339168 8 H 2.966283 3.812298 2.613426 3.284646 2.132294 9 C 1.495555 2.187598 2.465518 3.486101 2.755232 10 O 2.462619 2.961335 3.426028 4.434942 3.545153 11 O 2.297811 3.001358 2.924598 3.906167 2.927212 12 C 4.105031 5.146694 3.738760 4.581568 2.488252 13 O 4.667330 5.732394 4.354298 5.238179 3.021465 14 O 4.863755 5.801019 4.617311 5.404683 3.571241 15 C 6.064920 6.987797 5.946690 6.793628 4.852838 16 H 6.595638 7.587716 6.352300 7.180802 5.093578 17 H 5.966987 6.828388 6.083354 7.025954 5.116515 18 H 6.725616 7.590239 6.585190 7.354967 5.570768 19 C 3.678272 4.324876 4.305195 5.317134 4.012972 20 H 4.002392 4.478776 4.869406 5.898636 4.730824 21 H 4.123094 4.942646 4.505653 5.543750 3.851170 22 H 4.266148 4.822803 4.825353 5.740761 4.596311 6 7 8 9 10 6 H 0.000000 7 C 2.159944 0.000000 8 H 3.131546 1.101985 0.000000 9 C 3.343396 2.917210 3.067251 0.000000 10 O 4.226543 3.250425 3.157185 1.205880 0.000000 11 O 3.044806 3.414186 3.940511 1.377838 2.269073 12 C 2.841253 1.470199 2.154049 3.588381 3.627381 13 O 2.962889 2.432422 3.287207 3.946904 4.049283 14 O 4.119164 2.283865 2.329165 4.320968 4.016017 15 C 5.249414 3.640392 3.739032 5.269760 4.769440 16 H 5.273011 4.024612 4.368696 5.800711 5.446763 17 H 5.529989 3.972333 4.044197 4.955508 4.283564 18 H 6.065899 4.278590 4.150552 6.035788 5.457286 19 C 3.976105 4.232398 4.811241 2.429786 2.731048 20 H 4.875521 4.764882 5.143008 2.601595 2.484449 21 H 3.737553 3.866406 4.556914 2.878127 3.033699 22 H 4.347718 5.041719 5.710712 3.241602 3.724452 11 12 13 14 15 11 O 0.000000 12 C 3.831243 0.000000 13 O 3.781481 1.209421 0.000000 14 O 4.852502 1.378317 2.273006 0.000000 15 C 5.666905 2.415236 2.712939 1.449248 0.000000 16 H 5.966887 2.621687 2.511374 2.101937 1.094918 17 H 5.342059 2.805517 2.940412 2.072409 1.094978 18 H 6.584669 3.251207 3.731007 2.000774 1.095260 19 C 1.451849 4.154474 3.766490 5.095015 5.553440 20 H 2.106537 4.665650 4.398013 5.373691 5.714934 21 H 2.070242 3.447945 2.853945 4.397865 4.710826 22 H 2.002228 5.001760 4.478829 6.051922 6.499432 16 17 18 19 20 16 H 0.000000 17 H 1.804540 0.000000 18 H 1.816086 1.813231 0.000000 19 C 5.749481 5.033424 6.549137 0.000000 20 H 6.048093 5.025111 6.640614 1.094391 0.000000 21 H 4.782148 4.237621 5.756787 1.097034 1.807726 22 H 6.582567 6.010301 7.528098 1.095197 1.815525 21 22 21 H 0.000000 22 H 1.815871 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3411643 0.6509886 0.5587097 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9360942285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210161649358 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=1.35D-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 0.002446506 0.000366750 -0.000777035 2 1 0.000287562 0.000076593 -0.000195302 3 6 -0.000059358 -0.000133694 0.000449534 4 1 -0.000126513 0.000026607 0.000023321 5 6 -0.000408915 -0.001138747 0.001381602 6 1 -0.000037828 -0.000117219 0.000112908 7 6 -0.000572904 -0.001169244 0.001043365 8 1 -0.000063242 -0.000152941 0.000095290 9 6 0.002572977 0.000295436 0.000112101 10 8 0.002801778 0.001859354 0.000849128 11 8 0.002631860 -0.001085682 0.000503278 12 6 -0.001249289 0.000093159 -0.000321830 13 8 -0.002326661 0.001680742 -0.001681405 14 8 -0.002345213 -0.000055524 -0.001115087 15 6 -0.001283813 -0.000482472 -0.000969668 16 1 -0.000092071 -0.000057538 -0.000084483 17 1 -0.000075413 -0.000018559 -0.000070106 18 1 -0.000127559 -0.000069444 -0.000091147 19 6 -0.001427748 0.000024315 0.000569641 20 1 -0.000205888 -0.000007069 0.000042560 21 1 -0.000119705 0.000204695 0.000103036 22 1 -0.000218562 -0.000139521 0.000020297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801778 RMS 0.000994887 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 = 0.002455805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.15014 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170084 1.049339 0.859651 2 1 0 3.010469 1.188318 1.538499 3 6 0 1.642853 2.014480 0.093588 4 1 0 2.004278 3.039965 0.061196 5 6 0 0.471686 1.629840 -0.723531 6 1 0 0.615894 1.498559 -1.797943 7 6 0 -0.629585 1.278002 -0.047916 8 1 0 -0.761088 1.540428 1.014146 9 6 0 1.649028 -0.350339 0.785115 10 8 0 1.015834 -1.003070 1.577074 11 8 0 2.028880 -0.837124 -0.446549 12 6 0 -1.634773 0.319914 -0.531617 13 8 0 -1.602371 -0.433547 -1.477139 14 8 0 -2.626461 0.274112 0.424558 15 6 0 -3.595625 -0.799055 0.327012 16 1 0 -3.942790 -0.913278 -0.705108 17 1 0 -3.125293 -1.720090 0.686800 18 1 0 -4.396321 -0.464297 0.995166 19 6 0 1.658910 -2.197918 -0.792236 20 1 0 1.726719 -2.854098 0.081001 21 1 0 0.638021 -2.176581 -1.193265 22 1 0 2.393424 -2.460191 -1.561087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089218 0.000000 3 C 1.340270 2.154225 0.000000 4 H 2.151190 2.573604 1.087795 0.000000 5 C 2.393325 3.428868 1.478939 2.225553 0.000000 6 H 3.111289 4.118505 2.213303 2.785668 1.091968 7 C 2.951968 3.971744 2.392990 3.170750 1.339046 8 H 2.976038 3.824077 2.617457 3.286940 2.132427 9 C 1.495377 2.188281 2.463862 3.484885 2.753771 10 O 2.461579 2.963485 3.420453 4.429565 3.538516 11 O 2.298878 3.001058 2.927869 3.910273 2.930441 12 C 4.116385 5.159242 3.742361 4.581790 2.487952 13 O 4.678777 5.744807 4.357924 5.238290 3.021127 14 O 4.878230 5.818214 4.622279 5.406082 3.571362 15 C 6.078131 7.004130 5.950809 6.794678 4.852442 16 H 6.608144 7.602519 6.356815 7.182129 5.094643 17 H 5.978347 6.843377 6.085568 7.025810 5.113641 18 H 6.739966 7.608343 6.590054 7.356618 5.571070 19 C 3.678955 4.327312 4.304561 5.318181 4.008236 20 H 4.004958 4.484802 4.869317 5.900629 4.725260 21 H 4.119252 4.941011 4.497852 5.536487 3.838901 22 H 4.269268 4.826986 4.829491 5.747604 4.595969 6 7 8 9 10 6 H 0.000000 7 C 2.159273 0.000000 8 H 3.131401 1.101878 0.000000 9 C 3.340356 2.921902 3.071825 0.000000 10 O 4.220053 3.248275 3.153367 1.205899 0.000000 11 O 3.046016 3.420542 3.945922 1.377768 2.269108 12 C 2.838712 1.470477 2.154614 3.600885 3.636287 13 O 2.959164 2.432775 3.287984 3.961857 4.062951 14 O 4.117238 2.284413 2.330405 4.335868 4.028126 15 C 5.247034 3.640348 3.738975 5.283710 4.782241 16 H 5.271892 4.026281 4.370325 5.814300 5.459337 17 H 5.525408 3.969499 4.040743 4.967899 4.296003 18 H 6.064368 4.279244 4.151410 6.050070 5.469947 19 C 3.970299 4.227677 4.805688 2.429338 2.730355 20 H 4.869290 4.758471 5.135348 2.602042 2.483928 21 H 3.724618 3.853933 4.543822 2.875983 3.032268 22 H 4.345966 5.040076 5.708565 3.241954 3.724112 11 12 13 14 15 11 O 0.000000 12 C 3.842958 0.000000 13 O 3.796178 1.209449 0.000000 14 O 4.864758 1.378337 2.272883 0.000000 15 C 5.677579 2.415425 2.713231 1.449304 0.000000 16 H 5.977750 2.622557 2.510724 2.102085 1.094916 17 H 5.350664 2.804962 2.942298 2.072305 1.094973 18 H 6.595510 3.251492 3.730871 2.000811 1.095266 19 C 1.451942 4.154005 3.770683 5.094697 5.551548 20 H 2.106607 4.663613 4.401102 5.371583 5.710611 21 H 2.070318 3.440329 2.852737 4.390910 4.704528 22 H 2.002356 5.001517 4.481150 6.051318 6.495615 16 17 18 19 20 16 H 0.000000 17 H 1.804620 0.000000 18 H 1.816097 1.813179 0.000000 19 C 5.747777 5.030355 6.547219 0.000000 20 H 6.043846 5.019461 6.636149 1.094400 0.000000 21 H 4.776826 4.231497 5.750283 1.097039 1.807773 22 H 6.578241 6.004747 7.524538 1.095185 1.815520 21 22 21 H 0.000000 22 H 1.815811 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3430169 0.6486936 0.5571651 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7801165437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210552152694 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=2.17D-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 0.002283583 0.000361985 -0.000781600 2 1 0.000268601 0.000077147 -0.000190334 3 6 -0.000072946 -0.000141317 0.000364761 4 1 -0.000118454 0.000022596 0.000014659 5 6 -0.000436270 -0.001053783 0.001290625 6 1 -0.000046947 -0.000101154 0.000103534 7 6 -0.000539696 -0.001138509 0.001030751 8 1 -0.000053762 -0.000154322 0.000095704 9 6 0.002465946 0.000270821 0.000114529 10 8 0.002797744 0.001711818 0.000862818 11 8 0.002534718 -0.001067148 0.000503483 12 6 -0.001194238 0.000096403 -0.000273495 13 8 -0.002218778 0.001680245 -0.001597211 14 8 -0.002225097 -0.000099648 -0.001010361 15 6 -0.001282008 -0.000424119 -0.001012423 16 1 -0.000086491 -0.000045852 -0.000090706 17 1 -0.000084066 -0.000018848 -0.000074821 18 1 -0.000129085 -0.000061607 -0.000098388 19 6 -0.001347322 0.000026938 0.000579577 20 1 -0.000197018 -0.000004716 0.000044388 21 1 -0.000109987 0.000196528 0.000100426 22 1 -0.000208427 -0.000133459 0.000024085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797744 RMS 0.000956796 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 = 0.002526839 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.32733 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178249 1.050571 0.856809 2 1 0 3.022258 1.191709 1.530568 3 6 0 1.642512 2.014017 0.094728 4 1 0 1.999315 3.041185 0.061633 5 6 0 0.470016 1.626098 -0.718936 6 1 0 0.613657 1.494437 -1.793594 7 6 0 -0.631495 1.273875 -0.044138 8 1 0 -0.763236 1.533660 1.018431 9 6 0 1.657937 -0.349364 0.785532 10 8 0 1.023552 -0.998536 1.579495 11 8 0 2.035770 -0.839992 -0.445155 12 6 0 -1.639090 0.320297 -0.532511 13 8 0 -1.608369 -0.428934 -1.481483 14 8 0 -2.632459 0.273777 0.421905 15 6 0 -3.600350 -0.800512 0.323206 16 1 0 -3.946480 -0.915048 -0.709228 17 1 0 -3.129162 -1.720937 0.683420 18 1 0 -4.402039 -0.466825 0.990712 19 6 0 1.654100 -2.197848 -0.790061 20 1 0 1.718276 -2.854501 0.083108 21 1 0 0.632661 -2.168227 -1.189168 22 1 0 2.384920 -2.466169 -1.560326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089138 0.000000 3 C 1.340153 2.154421 0.000000 4 H 2.151015 2.573858 1.087877 0.000000 5 C 2.394215 3.429709 1.478945 2.224975 0.000000 6 H 3.109598 4.116195 2.212299 2.784662 1.092180 7 C 2.959093 3.979492 2.395454 3.171077 1.338932 8 H 2.985269 3.835255 2.621372 3.289343 2.132581 9 C 1.495200 2.188917 2.462320 3.483733 2.752641 10 O 2.460577 2.965534 3.415131 4.424405 3.532406 11 O 2.299921 3.000741 2.931125 3.914294 2.933963 12 C 4.127419 5.171442 3.745801 4.581946 2.487609 13 O 4.689884 5.756877 4.361269 5.238159 3.020648 14 O 4.892388 5.835028 4.627186 5.407556 3.571504 15 C 6.091260 7.020370 5.954945 6.795830 4.852048 16 H 6.620304 7.616982 6.361021 7.183208 5.095385 17 H 5.989986 6.858654 6.088129 7.026073 5.111099 18 H 6.754303 7.626425 6.594995 7.358441 5.571368 19 C 3.679557 4.329696 4.303812 5.319024 4.003708 20 H 4.007465 4.490804 4.869122 5.902420 4.719873 21 H 4.115279 4.939261 4.489917 5.529034 3.826810 22 H 4.272320 4.831138 4.833471 5.754163 4.595807 6 7 8 9 10 6 H 0.000000 7 C 2.158622 0.000000 8 H 3.131271 1.101770 0.000000 9 C 3.337966 2.926560 3.076053 0.000000 10 O 4.214340 3.246416 3.149511 1.205921 0.000000 11 O 3.047992 3.426886 3.951043 1.377702 2.269125 12 C 2.836161 1.470737 2.155177 3.613318 3.645483 13 O 2.955363 2.433064 3.288707 3.976737 4.076890 14 O 4.115303 2.285005 2.331768 4.350635 4.040446 15 C 5.244568 3.640347 3.739106 5.297816 4.795617 16 H 5.270324 4.027760 4.371958 5.827846 5.472334 17 H 5.521135 3.966936 4.037604 4.980759 4.309275 18 H 6.062683 4.279948 4.152541 6.064586 5.483286 19 C 3.965170 4.222938 4.799824 2.428868 2.729604 20 H 4.863688 4.751958 5.127250 2.602451 2.483228 21 H 3.712250 3.841516 4.530561 2.873829 3.030918 22 H 4.344904 5.038403 5.706093 3.242286 3.723674 11 12 13 14 15 11 O 0.000000 12 C 3.854672 0.000000 13 O 3.810865 1.209479 0.000000 14 O 4.876949 1.378352 2.272762 0.000000 15 C 5.688390 2.415575 2.713478 1.449363 0.000000 16 H 5.988545 2.623233 2.509870 2.102241 1.094918 17 H 5.359689 2.804539 2.944298 2.072194 1.094968 18 H 6.606538 3.251716 3.730654 2.000862 1.095270 19 C 1.452035 4.153611 3.775026 5.094348 5.549879 20 H 2.106683 4.661570 4.404303 5.369339 5.706514 21 H 2.070381 3.432900 2.851807 4.384056 4.698543 22 H 2.002490 5.001345 4.483625 6.050672 6.491961 16 17 18 19 20 16 H 0.000000 17 H 1.804698 0.000000 18 H 1.816104 1.813130 0.000000 19 C 5.746182 5.027742 6.545565 0.000000 20 H 6.039763 5.014280 6.631968 1.094412 0.000000 21 H 4.771722 4.225869 5.744115 1.097042 1.807822 22 H 6.573961 5.999572 7.521169 1.095172 1.815515 21 22 21 H 0.000000 22 H 1.815747 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3448548 0.6463998 0.5556154 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6232388593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000344 -0.000099 -0.000041 Rot= 1.000000 0.000006 -0.000001 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210927623374 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=4.17D-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 0.002133415 0.000355957 -0.000784646 2 1 0.000251176 0.000077170 -0.000185670 3 6 -0.000084577 -0.000146790 0.000289453 4 1 -0.000110960 0.000019097 0.000007055 5 6 -0.000458759 -0.000974783 0.001206768 6 1 -0.000054807 -0.000086509 0.000095044 7 6 -0.000508236 -0.001109057 0.001016130 8 1 -0.000045184 -0.000155278 0.000095643 9 6 0.002362777 0.000248570 0.000115789 10 8 0.002788809 0.001576879 0.000875537 11 8 0.002431551 -0.001045109 0.000498312 12 6 -0.001141536 0.000097816 -0.000229442 13 8 -0.002119014 0.001675205 -0.001517124 14 8 -0.002108985 -0.000142025 -0.000911292 15 6 -0.001280689 -0.000367603 -0.001050808 16 1 -0.000081397 -0.000034645 -0.000096289 17 1 -0.000092384 -0.000019072 -0.000079171 18 1 -0.000130383 -0.000053914 -0.000104986 19 6 -0.001264900 0.000026637 0.000588149 20 1 -0.000187727 -0.000002467 0.000046249 21 1 -0.000100429 0.000187546 0.000097523 22 1 -0.000197760 -0.000127625 0.000027777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788809 RMS 0.000920772 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 = 0.002586555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.50451 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186180 1.051830 0.853845 2 1 0 3.033745 1.195225 1.522531 3 6 0 1.642117 2.013518 0.095643 4 1 0 1.994479 3.042283 0.061765 5 6 0 0.468202 1.622501 -0.714471 6 1 0 0.611001 1.490792 -1.789444 7 6 0 -0.633361 1.269696 -0.040272 8 1 0 -0.765097 1.526596 1.022886 9 6 0 1.666805 -0.348434 0.785970 10 8 0 1.031541 -0.994194 1.582045 11 8 0 2.042626 -0.842903 -0.443728 12 6 0 -1.643378 0.320698 -0.533276 13 8 0 -1.614326 -0.424161 -1.485774 14 8 0 -2.638363 0.273309 0.419425 15 6 0 -3.605254 -0.801815 0.319112 16 1 0 -3.950093 -0.916387 -0.713754 17 1 0 -3.133557 -1.721819 0.679715 18 1 0 -4.408036 -0.469105 0.985799 19 6 0 1.649420 -2.197782 -0.787771 20 1 0 1.709932 -2.854821 0.085385 21 1 0 0.627534 -2.159965 -1.185041 22 1 0 2.376572 -2.472121 -1.559366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 C 1.340044 2.154586 0.000000 4 H 2.150824 2.574012 1.087964 0.000000 5 C 2.395147 3.430561 1.478937 2.224375 0.000000 6 H 3.108191 4.114149 2.211333 2.783543 1.092386 7 C 2.965927 3.986925 2.397821 3.171439 1.338827 8 H 2.993997 3.845862 2.625176 3.291857 2.132753 9 C 1.495024 2.189504 2.460889 3.482644 2.751828 10 O 2.459610 2.967477 3.410062 4.419463 3.526816 11 O 2.300938 3.000409 2.934360 3.918229 2.937743 12 C 4.138137 5.183302 3.749088 4.582042 2.487226 13 O 4.700661 5.768611 4.364353 5.237804 3.020043 14 O 4.906224 5.851460 4.632027 5.409100 3.571664 15 C 6.104314 7.036526 5.959105 6.797083 4.851664 16 H 6.632126 7.631112 6.364925 7.184040 5.095810 17 H 6.001921 6.874235 6.091054 7.026756 5.108904 18 H 6.768629 7.644487 6.600011 7.360427 5.571663 19 C 3.680080 4.332013 4.302966 5.319686 3.999401 20 H 4.009896 4.496748 4.868822 5.904013 4.714666 21 H 4.111212 4.937418 4.481907 5.521454 3.814954 22 H 4.275286 4.835224 4.837296 5.760444 4.595830 6 7 8 9 10 6 H 0.000000 7 C 2.157991 0.000000 8 H 3.131155 1.101661 0.000000 9 C 3.336200 2.931175 3.079938 0.000000 10 O 4.209388 3.244843 3.145624 1.205944 0.000000 11 O 3.050678 3.433185 3.955856 1.377642 2.269127 12 C 2.833603 1.470981 2.155739 3.625667 3.654958 13 O 2.951498 2.433294 3.289380 3.991538 4.091096 14 O 4.113361 2.285638 2.333242 4.365249 4.052955 15 C 5.242029 3.640393 3.739423 5.312074 4.809562 16 H 5.268320 4.029050 4.373589 5.841343 5.485747 17 H 5.517185 3.964659 4.034795 4.994092 4.323388 18 H 6.060850 4.280703 4.153938 6.079325 5.497292 19 C 3.960711 4.218204 4.793679 2.428384 2.728813 20 H 4.858702 4.745361 5.118739 2.602816 2.482365 21 H 3.700487 3.829220 4.517200 2.871692 3.029688 22 H 4.344520 5.036719 5.703319 3.242594 3.723149 11 12 13 14 15 11 O 0.000000 12 C 3.866344 0.000000 13 O 3.825507 1.209509 0.000000 14 O 4.889031 1.378361 2.272642 0.000000 15 C 5.699313 2.415689 2.713675 1.449425 0.000000 16 H 5.999250 2.623715 2.508806 2.102405 1.094921 17 H 5.369124 2.804257 2.946409 2.072078 1.094962 18 H 6.617727 3.251878 3.730350 2.000925 1.095274 19 C 1.452127 4.153315 3.779546 5.093986 5.548469 20 H 2.106765 4.659544 4.407645 5.366978 5.702689 21 H 2.070431 3.425716 2.851209 4.377354 4.692926 22 H 2.002628 5.001270 4.486292 6.050006 6.488517 16 17 18 19 20 16 H 0.000000 17 H 1.804773 0.000000 18 H 1.816110 1.813085 0.000000 19 C 5.744736 5.025627 6.544207 0.000000 20 H 6.035895 5.009621 6.628115 1.094424 0.000000 21 H 4.766893 4.220794 5.738338 1.097043 1.807870 22 H 6.569783 5.994828 7.518034 1.095158 1.815509 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): 1.3466765 0.6441078 0.5540614 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4654616757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000350 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211288940782 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=6.72D-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 0.001994883 0.000348945 -0.000786069 2 1 0.000235127 0.000076744 -0.000181234 3 6 -0.000094431 -0.000150412 0.000222799 4 1 -0.000104001 0.000016050 0.000000411 5 6 -0.000476801 -0.000901616 0.001129580 6 1 -0.000061530 -0.000073194 0.000087385 7 6 -0.000478236 -0.001081178 0.000999891 8 1 -0.000037413 -0.000155888 0.000095167 9 6 0.002263371 0.000228562 0.000115980 10 8 0.002775550 0.001453592 0.000887026 11 8 0.002323636 -0.001019629 0.000488365 12 6 -0.001091090 0.000097535 -0.000189413 13 8 -0.002026926 0.001666326 -0.001441232 14 8 -0.001997082 -0.000182445 -0.000817931 15 6 -0.001279553 -0.000312899 -0.001084844 16 1 -0.000076762 -0.000023925 -0.000101223 17 1 -0.000100328 -0.000019204 -0.000083170 18 1 -0.000131426 -0.000046381 -0.000110936 19 6 -0.001181122 0.000023557 0.000595551 20 1 -0.000178095 -0.000000336 0.000048147 21 1 -0.000091112 0.000177859 0.000094379 22 1 -0.000186660 -0.000122065 0.000031371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775550 RMS 0.000886691 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 = 0.002633351 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.68169 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.193886 1.053112 0.850763 2 1 0 3.044943 1.198849 1.514387 3 6 0 1.641672 2.012986 0.096346 4 1 0 1.989770 3.043270 0.061610 5 6 0 0.466255 1.619046 -0.710129 6 1 0 0.607952 1.487608 -1.785483 7 6 0 -0.635182 1.265464 -0.036326 8 1 0 -0.766680 1.519244 1.027498 9 6 0 1.675625 -0.347546 0.786424 10 8 0 1.039791 -0.990037 1.584724 11 8 0 2.049418 -0.845847 -0.442283 12 6 0 -1.647635 0.321111 -0.533917 13 8 0 -1.620247 -0.419239 -1.490013 14 8 0 -2.644167 0.272706 0.417121 15 6 0 -3.610342 -0.802953 0.314734 16 1 0 -3.953637 -0.917283 -0.718679 17 1 0 -3.138490 -1.722734 0.675686 18 1 0 -4.414308 -0.471120 0.980435 19 6 0 1.644894 -2.197729 -0.785366 20 1 0 1.701727 -2.855054 0.087840 21 1 0 0.622666 -2.151852 -1.180900 22 1 0 2.368429 -2.478043 -1.558193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089006 0.000000 3 C 1.339942 2.154722 0.000000 4 H 2.150618 2.574071 1.088055 0.000000 5 C 2.396116 3.431423 1.478917 2.223756 0.000000 6 H 3.107051 4.112353 2.210403 2.782312 1.092584 7 C 2.972482 3.994054 2.400095 3.171839 1.338729 8 H 3.002243 3.855928 2.628875 3.294482 2.132941 9 C 1.494850 2.190045 2.459567 3.481620 2.751314 10 O 2.458677 2.969310 3.405243 4.414737 3.521734 11 O 2.301930 3.000068 2.937568 3.922078 2.941741 12 C 4.148547 5.194829 3.752227 4.582086 2.486808 13 O 4.711121 5.780020 4.367193 5.237245 3.019324 14 O 4.919739 5.867512 4.636797 5.410710 3.571841 15 C 6.117300 7.052602 5.963293 6.798438 4.851295 16 H 6.643617 7.644915 6.368535 7.184631 5.095929 17 H 6.014167 6.890131 6.094357 7.027868 5.107070 18 H 6.782944 7.662527 6.605096 7.362567 5.571956 19 C 3.680527 4.334253 4.302041 5.320187 3.995325 20 H 4.012235 4.502598 4.868418 5.905411 4.709641 21 H 4.107089 4.935503 4.473881 5.513810 3.803389 22 H 4.278153 4.839211 4.840973 5.766459 4.596044 6 7 8 9 10 6 H 0.000000 7 C 2.157378 0.000000 8 H 3.131050 1.101552 0.000000 9 C 3.335029 2.935736 3.083484 0.000000 10 O 4.205176 3.243551 3.141708 1.205969 0.000000 11 O 3.054017 3.439406 3.960343 1.377587 2.269117 12 C 2.831043 1.471210 2.156298 3.637919 3.664697 13 O 2.947582 2.433472 3.290009 4.006255 4.105560 14 O 4.111414 2.286307 2.334818 4.379691 4.065632 15 C 5.239426 3.640490 3.739926 5.326474 4.824066 16 H 5.265896 4.030153 4.375214 5.854787 5.499572 17 H 5.513572 3.962681 4.032329 5.007904 4.338344 18 H 6.058879 4.281509 4.155593 6.094275 5.511954 19 C 3.956917 4.213492 4.787281 2.427890 2.728003 20 H 4.854317 4.738695 5.109841 2.603132 2.481352 21 H 3.689364 3.817104 4.503805 2.869601 3.028611 22 H 4.344804 5.035038 5.700264 3.242873 3.722549 11 12 13 14 15 11 O 0.000000 12 C 3.877936 0.000000 13 O 3.840075 1.209541 0.000000 14 O 4.900967 1.378366 2.272523 0.000000 15 C 5.710324 2.415771 2.713821 1.449490 0.000000 16 H 6.009840 2.624006 2.507531 2.102577 1.094928 17 H 5.378957 2.804120 2.948628 2.071954 1.094955 18 H 6.629050 3.251980 3.729957 2.001000 1.095277 19 C 1.452217 4.153135 3.784270 5.093630 5.547353 20 H 2.106854 4.657556 4.411159 5.364523 5.699182 21 H 2.070465 3.418831 2.850993 4.370853 4.687730 22 H 2.002771 5.001317 4.489193 6.049347 6.485328 16 17 18 19 20 16 H 0.000000 17 H 1.804846 0.000000 18 H 1.816113 1.813042 0.000000 19 C 5.743478 5.024048 6.543177 0.000000 20 H 6.032295 5.005538 6.624632 1.094438 0.000000 21 H 4.762391 4.216319 5.733004 1.097042 1.807917 22 H 6.565766 5.990564 7.515177 1.095144 1.815504 21 22 21 H 0.000000 22 H 1.815609 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3484806 0.6418183 0.5525037 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3068031262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211636927227 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=5.18D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-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=6.69D-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 0.001866950 0.000341196 -0.000785810 2 1 0.000220317 0.000075944 -0.000176966 3 6 -0.000102702 -0.000152461 0.000164023 4 1 -0.000097545 0.000013403 -0.000005371 5 6 -0.000490823 -0.000834075 0.001058600 6 1 -0.000067230 -0.000061117 0.000080498 7 6 -0.000449482 -0.001055070 0.000982346 8 1 -0.000030360 -0.000156223 0.000094329 9 6 0.002167635 0.000210656 0.000115242 10 8 0.002758519 0.001340990 0.000897065 11 8 0.002212238 -0.000990859 0.000474258 12 6 -0.001042834 0.000095716 -0.000153169 13 8 -0.001942056 0.001654254 -0.001369570 14 8 -0.001889538 -0.000220767 -0.000730279 15 6 -0.001278343 -0.000259977 -0.001114573 16 1 -0.000072554 -0.000013697 -0.000105506 17 1 -0.000107862 -0.000019216 -0.000086841 18 1 -0.000132194 -0.000039020 -0.000116236 19 6 -0.001096606 0.000017884 0.000601969 20 1 -0.000168199 0.000001663 0.000050079 21 1 -0.000082101 0.000167586 0.000091050 22 1 -0.000175228 -0.000116809 0.000034859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758519 RMS 0.000854445 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 = 0.002666662 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 8.85887 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201372 1.054412 0.847568 2 1 0 3.055860 1.202564 1.506142 3 6 0 1.641181 2.012428 0.096851 4 1 0 1.985184 3.044154 0.061187 5 6 0 0.464186 1.615729 -0.705905 6 1 0 0.604533 1.484869 -1.781702 7 6 0 -0.636955 1.261177 -0.032307 8 1 0 -0.767993 1.511612 1.032254 9 6 0 1.684386 -0.346695 0.786891 10 8 0 1.048293 -0.986058 1.587532 11 8 0 2.056115 -0.848808 -0.440834 12 6 0 -1.651855 0.321532 -0.534437 13 8 0 -1.626138 -0.414176 -1.494197 14 8 0 -2.649861 0.271967 0.414993 15 6 0 -3.615614 -0.803920 0.310080 16 1 0 -3.957122 -0.917723 -0.723993 17 1 0 -3.143968 -1.723679 0.671334 18 1 0 -4.420850 -0.472854 0.974630 19 6 0 1.640547 -2.197703 -0.782848 20 1 0 1.693703 -2.855197 0.090482 21 1 0 0.618080 -2.143945 -1.176757 22 1 0 2.360535 -2.483931 -1.556799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088952 0.000000 3 C 1.339846 2.154831 0.000000 4 H 2.150397 2.574042 1.088149 0.000000 5 C 2.397118 3.432293 1.478886 2.223121 0.000000 6 H 3.106164 4.110793 2.209507 2.780973 1.092777 7 C 2.978764 4.000893 2.402283 3.172280 1.338638 8 H 3.010028 3.865479 2.632473 3.297217 2.133143 9 C 1.494677 2.190541 2.458350 3.480659 2.751080 10 O 2.457774 2.971030 3.400671 4.410227 3.517148 11 O 2.302895 2.999722 2.940740 3.925839 2.945920 12 C 4.158655 5.206031 3.755228 4.582084 2.486358 13 O 4.721277 5.791113 4.369808 5.236499 3.018506 14 O 4.932931 5.883185 4.641494 5.412379 3.572030 15 C 6.130222 7.068600 5.967510 6.799894 4.850948 16 H 6.654786 7.658397 6.371858 7.184983 5.095750 17 H 6.026734 6.906350 6.098048 7.029418 5.105606 18 H 6.797243 7.680541 6.610245 7.364848 5.572248 19 C 3.680901 4.336404 4.301055 5.320549 3.991492 20 H 4.014467 4.508324 4.867912 5.906620 4.704798 21 H 4.102949 4.933542 4.465899 5.506165 3.792168 22 H 4.280910 4.843071 4.844510 5.772218 4.596452 6 7 8 9 10 6 H 0.000000 7 C 2.156784 0.000000 8 H 3.130957 1.101443 0.000000 9 C 3.334424 2.940232 3.086692 0.000000 10 O 4.201683 3.242530 3.137766 1.205995 0.000000 11 O 3.057952 3.445513 3.964487 1.377537 2.269099 12 C 2.828482 1.471424 2.156854 3.650060 3.674689 13 O 2.943625 2.433602 3.290597 4.020881 4.120277 14 O 4.109463 2.287008 2.336484 4.393944 4.078457 15 C 5.236769 3.640641 3.740611 5.341011 4.839120 16 H 5.263069 4.031073 4.376827 5.868173 5.513800 17 H 5.510302 3.961010 4.030215 5.022195 4.354142 18 H 6.056774 4.282364 4.157498 6.109424 5.527255 19 C 3.953779 4.208822 4.780656 2.427392 2.727187 20 H 4.850519 4.731974 5.100578 2.603392 2.480200 21 H 3.678918 3.805225 4.490436 2.867582 3.027718 22 H 4.345745 5.033374 5.696950 3.243121 3.721884 11 12 13 14 15 11 O 0.000000 12 C 3.889409 0.000000 13 O 3.854539 1.209574 0.000000 14 O 4.912717 1.378365 2.272402 0.000000 15 C 5.721398 2.415823 2.713914 1.449558 0.000000 16 H 6.020295 2.624108 2.506045 2.102756 1.094936 17 H 5.389173 2.804135 2.950954 2.071824 1.094948 18 H 6.640478 3.252024 3.729472 2.001087 1.095279 19 C 1.452304 4.153091 3.789224 5.093299 5.546562 20 H 2.106949 4.655630 4.414876 5.361997 5.696035 21 H 2.070485 3.412295 2.851207 4.364600 4.683003 22 H 2.002917 5.001512 4.492367 6.048719 6.482440 16 17 18 19 20 16 H 0.000000 17 H 1.804916 0.000000 18 H 1.816114 1.813003 0.000000 19 C 5.742449 5.023040 6.542504 0.000000 20 H 6.029013 5.002078 6.621558 1.094453 0.000000 21 H 4.758266 4.212490 5.728160 1.097038 1.807965 22 H 6.561963 5.986828 7.512638 1.095129 1.815499 21 22 21 H 0.000000 22 H 1.815536 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3502661 0.6395319 0.5509432 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1472976417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000357 -0.000073 -0.000078 Rot= 1.000000 0.000007 0.000008 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211972356350 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=2.05D-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 0.001748654 0.000332919 -0.000783838 2 1 0.000206619 0.000074839 -0.000172814 3 6 -0.000109588 -0.000153175 0.000112383 4 1 -0.000091565 0.000011107 -0.000010376 5 6 -0.000501252 -0.000771904 0.000993357 6 1 -0.000072016 -0.000050179 0.000074323 7 6 -0.000421811 -0.001030853 0.000963747 8 1 -0.000023949 -0.000156348 0.000093177 9 6 0.002075504 0.000194700 0.000113709 10 8 0.002738230 0.001238107 0.000905481 11 8 0.002098584 -0.000959036 0.000456624 12 6 -0.000996704 0.000092526 -0.000120489 13 8 -0.001863946 0.001639573 -0.001302126 14 8 -0.001786471 -0.000256888 -0.000648300 15 6 -0.001276826 -0.000208819 -0.001140056 16 1 -0.000068748 -0.000003959 -0.000109142 17 1 -0.000114962 -0.000019089 -0.000090200 18 1 -0.000132673 -0.000031843 -0.000120887 19 6 -0.001011946 0.000009837 0.000607561 20 1 -0.000158115 0.000003519 0.000052040 21 1 -0.000073451 0.000156847 0.000087591 22 1 -0.000163568 -0.000111882 0.000038235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738230 RMS 0.000823946 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 = 0.002686593 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.03606 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.208645 1.055727 0.844267 2 1 0 3.066504 1.206356 1.497801 3 6 0 1.640646 2.011848 0.097169 4 1 0 1.980718 3.044944 0.060515 5 6 0 0.462004 1.612547 -0.701795 6 1 0 0.600769 1.482560 -1.778092 7 6 0 -0.638677 1.256834 -0.028222 8 1 0 -0.769044 1.503704 1.037140 9 6 0 1.693080 -0.345879 0.787367 10 8 0 1.057035 -0.982249 1.590467 11 8 0 2.062690 -0.851774 -0.439394 12 6 0 -1.656037 0.321954 -0.534841 13 8 0 -1.632004 -0.408981 -1.498328 14 8 0 -2.655440 0.271088 0.413043 15 6 0 -3.621072 -0.804707 0.305156 16 1 0 -3.960557 -0.917698 -0.729684 17 1 0 -3.149997 -1.724651 0.666663 18 1 0 -4.427653 -0.474291 0.968396 19 6 0 1.636402 -2.197713 -0.780217 20 1 0 1.685899 -2.855247 0.093318 21 1 0 0.613796 -2.136297 -1.172624 22 1 0 2.352933 -2.489784 -1.555171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088906 0.000000 3 C 1.339756 2.154915 0.000000 4 H 2.150163 2.573932 1.088247 0.000000 5 C 2.398148 3.433167 1.478845 2.222470 0.000000 6 H 3.105515 4.109454 2.208641 2.779529 1.092963 7 C 2.984782 4.007451 2.404388 3.172766 1.338555 8 H 3.017369 3.874540 2.635975 3.300063 2.133359 9 C 1.494505 2.190992 2.457234 3.479761 2.751106 10 O 2.456902 2.972633 3.396344 4.405931 3.513045 11 O 2.303834 2.999378 2.943866 3.929509 2.950242 12 C 4.168468 5.216914 3.758097 4.582042 2.485880 13 O 4.731142 5.801903 4.372215 5.235585 3.017599 14 O 4.945800 5.898480 4.646114 5.414103 3.572230 15 C 6.143082 7.084522 5.971760 6.801450 4.850626 16 H 6.665642 7.671563 6.374904 7.185102 5.095287 17 H 6.039627 6.922896 6.102132 7.031408 5.104519 18 H 6.811521 7.698522 6.615450 7.367258 5.572537 19 C 3.681207 4.338461 4.300026 5.320793 3.987912 20 H 4.016580 4.513897 4.867307 5.907644 4.700139 21 H 4.098831 4.931559 4.458015 5.498579 3.781342 22 H 4.283547 4.846780 4.847914 5.777733 4.597062 6 7 8 9 10 6 H 0.000000 7 C 2.156206 0.000000 8 H 3.130873 1.101334 0.000000 9 C 3.334354 2.944650 3.089563 0.000000 10 O 4.198887 3.241771 3.133798 1.206022 0.000000 11 O 3.062424 3.451473 3.968267 1.377492 2.269075 12 C 2.825926 1.471626 2.157408 3.662078 3.684919 13 O 2.939638 2.433690 3.291148 4.035414 4.135240 14 O 4.107510 2.287737 2.338231 4.407992 4.091411 15 C 5.234067 3.640848 3.741473 5.355675 4.854711 16 H 5.259857 4.031813 4.378424 5.881499 5.528425 17 H 5.507385 3.959653 4.028457 5.036962 4.370777 18 H 6.054544 4.283268 4.159640 6.124756 5.543175 19 C 3.951291 4.204209 4.773829 2.426895 2.726382 20 H 4.847294 4.725213 5.090972 2.603591 2.478921 21 H 3.669181 3.793636 4.477154 2.865661 3.027038 22 H 4.347331 5.031744 5.693396 3.243335 3.721163 11 12 13 14 15 11 O 0.000000 12 C 3.900728 0.000000 13 O 3.868872 1.209608 0.000000 14 O 4.924248 1.378360 2.272279 0.000000 15 C 5.732514 2.415848 2.713953 1.449628 0.000000 16 H 6.030598 2.624026 2.504349 2.102942 1.094948 17 H 5.399758 2.804304 2.953384 2.071687 1.094941 18 H 6.651986 3.252012 3.728893 2.001187 1.095279 19 C 1.452389 4.153202 3.794433 5.093010 5.546127 20 H 2.107050 4.653786 4.418827 5.359423 5.693288 21 H 2.070488 3.406157 2.851897 4.358640 4.678789 22 H 2.003067 5.001878 4.495853 6.048146 6.479894 16 17 18 19 20 16 H 0.000000 17 H 1.804983 0.000000 18 H 1.816113 1.812967 0.000000 19 C 5.741684 5.022635 6.542216 0.000000 20 H 6.026101 4.999287 6.618930 1.094470 0.000000 21 H 4.754564 4.209343 5.723848 1.097032 1.808011 22 H 6.558432 5.983662 7.510456 1.095115 1.815493 21 22 21 H 0.000000 22 H 1.815459 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520319 0.6372496 0.5493809 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9869942187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212295960231 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=2.07D-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=1.21D-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 0.001639113 0.000324303 -0.000780166 2 1 0.000193924 0.000073492 -0.000168740 3 6 -0.000115288 -0.000152769 0.000067190 4 1 -0.000086033 0.000009120 -0.000014687 5 6 -0.000508501 -0.000714806 0.000933381 6 1 -0.000075993 -0.000040283 0.000068802 7 6 -0.000395113 -0.001008585 0.000944297 8 1 -0.000018109 -0.000156311 0.000091753 9 6 0.001986924 0.000180528 0.000111525 10 8 0.002715163 0.001144017 0.000912144 11 8 0.001983849 -0.000924470 0.000436089 12 6 -0.000952667 0.000088148 -0.000091171 13 8 -0.001792134 0.001622803 -0.001238851 14 8 -0.001687951 -0.000290750 -0.000571917 15 6 -0.001274808 -0.000159407 -0.001161375 16 1 -0.000065318 0.000005286 -0.000112140 17 1 -0.000121607 -0.000018807 -0.000093268 18 1 -0.000132850 -0.000024862 -0.000124895 19 6 -0.000927700 -0.000000340 0.000612464 20 1 -0.000147919 0.000005226 0.000054017 21 1 -0.000065202 0.000145763 0.000084055 22 1 -0.000151782 -0.000107294 0.000041493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715163 RMS 0.000795117 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 = 0.002694609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.21324 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215709 1.057055 0.840867 2 1 0 3.076882 1.210210 1.489371 3 6 0 1.640071 2.011249 0.097314 4 1 0 1.976369 3.045648 0.059609 5 6 0 0.459719 1.609493 -0.697794 6 1 0 0.596685 1.480665 -1.774644 7 6 0 -0.640345 1.252429 -0.024081 8 1 0 -0.769842 1.495524 1.042142 9 6 0 1.701699 -0.345094 0.787849 10 8 0 1.066007 -0.978603 1.593525 11 8 0 2.069117 -0.854729 -0.437977 12 6 0 -1.660177 0.322371 -0.535134 13 8 0 -1.637850 -0.403661 -1.502405 14 8 0 -2.660896 0.270071 0.411268 15 6 0 -3.626713 -0.805309 0.299972 16 1 0 -3.963949 -0.917199 -0.735737 17 1 0 -3.156578 -1.725646 0.661675 18 1 0 -4.434707 -0.475417 0.961752 19 6 0 1.632479 -2.197771 -0.777473 20 1 0 1.678353 -2.855205 0.096357 21 1 0 0.609830 -2.128959 -1.168513 22 1 0 2.345663 -2.495603 -1.553301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088868 0.000000 3 C 1.339670 2.154974 0.000000 4 H 2.149918 2.573748 1.088347 0.000000 5 C 2.399201 3.434045 1.478795 2.221808 0.000000 6 H 3.105090 4.108323 2.207805 2.777982 1.093144 7 C 2.990543 4.013738 2.406416 3.173299 1.338478 8 H 3.024282 3.883131 2.639384 3.303018 2.133585 9 C 1.494336 2.191400 2.456215 3.478923 2.751374 10 O 2.456057 2.974117 3.392258 4.401847 3.509412 11 O 2.304746 2.999039 2.946939 3.933082 2.954667 12 C 4.177993 5.227485 3.760842 4.581967 2.485377 13 O 4.740731 5.812401 4.374432 5.234520 3.016618 14 O 4.958344 5.913398 4.650654 5.415877 3.572437 15 C 6.155881 7.100365 5.976042 6.803100 4.850333 16 H 6.676192 7.684419 6.377682 7.184993 5.094551 17 H 6.052851 6.939767 6.106614 7.033838 5.103813 18 H 6.825769 7.716456 6.620702 7.369780 5.572822 19 C 3.681450 4.340417 4.298972 5.320941 3.984593 20 H 4.018560 4.519289 4.866605 5.908488 4.695666 21 H 4.094770 4.929579 4.450285 5.491108 3.770959 22 H 4.286060 4.850318 4.851196 5.783019 4.597879 6 7 8 9 10 6 H 0.000000 7 C 2.155645 0.000000 8 H 3.130799 1.101225 0.000000 9 C 3.334790 2.948979 3.092096 0.000000 10 O 4.196764 3.241264 3.129804 1.206049 0.000000 11 O 3.067377 3.457254 3.971666 1.377452 2.269047 12 C 2.823376 1.471815 2.157959 3.673963 3.695375 13 O 2.935633 2.433741 3.291666 4.049850 4.150444 14 O 4.105555 2.288490 2.340048 4.421819 4.104476 15 C 5.231328 3.641111 3.742508 5.370456 4.870825 16 H 5.256278 4.032380 4.380002 5.894760 5.543437 17 H 5.504822 3.958614 4.027059 5.052198 4.388239 18 H 6.052192 4.284216 4.162008 6.140253 5.559693 19 C 3.949445 4.199668 4.766821 2.426404 2.725599 20 H 4.844628 4.718423 5.081045 2.603721 2.477521 21 H 3.660185 3.782386 4.464008 2.863862 3.026594 22 H 4.349554 5.030159 5.689621 3.243511 3.720393 11 12 13 14 15 11 O 0.000000 12 C 3.911858 0.000000 13 O 3.883049 1.209642 0.000000 14 O 4.935526 1.378351 2.272154 0.000000 15 C 5.743648 2.415850 2.713938 1.449700 0.000000 16 H 6.040732 2.623766 2.502447 2.103136 1.094962 17 H 5.410695 2.804629 2.955913 2.071543 1.094933 18 H 6.663546 3.251946 3.728220 2.001297 1.095279 19 C 1.452471 4.153484 3.799923 5.092781 5.546075 20 H 2.107158 4.652048 4.423043 5.356827 5.690981 21 H 2.070474 3.400458 2.853104 4.353010 4.675125 22 H 2.003220 5.002438 4.499687 6.047654 6.477730 16 17 18 19 20 16 H 0.000000 17 H 1.805048 0.000000 18 H 1.816109 1.812934 0.000000 19 C 5.741221 5.022860 6.542336 0.000000 20 H 6.023605 4.997204 6.616782 1.094487 0.000000 21 H 4.751327 4.206908 5.720103 1.097023 1.808057 22 H 6.555225 5.981105 7.508666 1.095100 1.815486 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): 1.3537768 0.6349721 0.5478176 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8259548502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212608435017 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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 0.001537515 0.000315503 -0.000774828 2 1 0.000182135 0.000071958 -0.000164712 3 6 -0.000119999 -0.000151433 0.000027800 4 1 -0.000080925 0.000007405 -0.000018376 5 6 -0.000512974 -0.000662461 0.000878223 6 1 -0.000079252 -0.000031335 0.000063875 7 6 -0.000369318 -0.000988259 0.000924149 8 1 -0.000012780 -0.000156161 0.000090095 9 6 0.001901850 0.000167974 0.000108828 10 8 0.002689765 0.001057836 0.000916967 11 8 0.001869136 -0.000887536 0.000413264 12 6 -0.000910677 0.000082754 -0.000065019 13 8 -0.001726179 0.001604412 -0.001179665 14 8 -0.001594018 -0.000322323 -0.000501025 15 6 -0.001272123 -0.000111730 -0.001178632 16 1 -0.000062237 0.000014044 -0.000114517 17 1 -0.000127782 -0.000018357 -0.000096060 18 1 -0.000132721 -0.000018086 -0.000128266 19 6 -0.000844387 -0.000012383 0.000616788 20 1 -0.000137679 0.000006775 0.000055997 21 1 -0.000057382 0.000134448 0.000080494 22 1 -0.000139967 -0.000103047 0.000044622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689765 RMS 0.000767893 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 = 0.002693034 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.39042 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222568 1.058393 0.837375 2 1 0 3.086998 1.214113 1.480863 3 6 0 1.639457 2.010636 0.097298 4 1 0 1.972133 3.046272 0.058489 5 6 0 0.457341 1.606564 -0.693896 6 1 0 0.592302 1.479168 -1.771348 7 6 0 -0.641955 1.247960 -0.019889 8 1 0 -0.770391 1.487078 1.047249 9 6 0 1.710235 -0.344336 0.788334 10 8 0 1.075199 -0.975116 1.596704 11 8 0 2.075372 -0.857660 -0.436594 12 6 0 -1.664271 0.322778 -0.535321 13 8 0 -1.643681 -0.398224 -1.506430 14 8 0 -2.666226 0.268915 0.409667 15 6 0 -3.632537 -0.805717 0.294538 16 1 0 -3.967311 -0.916221 -0.742135 17 1 0 -3.163708 -1.726657 0.656377 18 1 0 -4.441999 -0.476220 0.954716 19 6 0 1.628798 -2.197888 -0.774616 20 1 0 1.671100 -2.855070 0.099606 21 1 0 0.606195 -2.121980 -1.164431 22 1 0 2.338762 -2.501387 -1.551181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.339589 2.155012 0.000000 4 H 2.149662 2.573496 1.088449 0.000000 5 C 2.400273 3.434923 1.478737 2.221135 0.000000 6 H 3.104876 4.107388 2.206996 2.776338 1.093319 7 C 2.996053 4.019763 2.408371 3.173882 1.338407 8 H 3.030780 3.891270 2.642705 3.306081 2.133821 9 C 1.494169 2.191766 2.455287 3.478145 2.751865 10 O 2.455239 2.975480 3.388410 4.397973 3.506233 11 O 2.305629 2.998712 2.949947 3.936554 2.959161 12 C 4.187236 5.237752 3.763469 4.581863 2.484852 13 O 4.750057 5.822618 4.376477 5.233320 3.015573 14 O 4.970565 5.927938 4.655112 5.417694 3.572649 15 C 6.168617 7.116125 5.980357 6.804841 4.850072 16 H 6.686446 7.696968 6.380203 7.184660 5.093556 17 H 6.066403 6.956956 6.111492 7.036703 5.103489 18 H 6.839976 7.734330 6.625989 7.372399 5.573100 19 C 3.681637 4.342268 4.297910 5.321012 3.981543 20 H 4.020400 4.524477 4.865810 5.909159 4.691379 21 H 4.090802 4.927624 4.442759 5.483808 3.761064 22 H 4.288443 4.853668 4.854366 5.788090 4.598907 6 7 8 9 10 6 H 0.000000 7 C 2.155100 0.000000 8 H 3.130732 1.101117 0.000000 9 C 3.335702 2.953207 3.094289 0.000000 10 O 4.195292 3.240997 3.125781 1.206075 0.000000 11 O 3.072756 3.462823 3.974665 1.377416 2.269018 12 C 2.820837 1.471993 2.158506 3.685702 3.706043 13 O 2.931621 2.433758 3.292154 4.064185 4.165879 14 O 4.103601 2.289262 2.341927 4.435412 4.117636 15 C 5.228561 3.641433 3.743709 5.385343 4.887444 16 H 5.252355 4.032779 4.381557 5.907953 5.558825 17 H 5.502615 3.957894 4.026021 5.067894 4.406514 18 H 6.049723 4.285206 4.164590 6.155896 5.576784 19 C 3.948233 4.195212 4.759652 2.425922 2.724849 20 H 4.842509 4.711619 5.070814 2.603778 2.476010 21 H 3.651959 3.771519 4.451048 2.862204 3.026405 22 H 4.352403 5.028632 5.685643 3.243647 3.719580 11 12 13 14 15 11 O 0.000000 12 C 3.922769 0.000000 13 O 3.897048 1.209678 0.000000 14 O 4.946522 1.378338 2.272025 0.000000 15 C 5.754779 2.415830 2.713869 1.449774 0.000000 16 H 6.050686 2.623334 2.500345 2.103335 1.094978 17 H 5.421965 2.805110 2.958539 2.071392 1.094924 18 H 6.675130 3.251827 3.727453 2.001419 1.095277 19 C 1.452549 4.153954 3.805715 5.092630 5.546430 20 H 2.107272 4.650436 4.427552 5.354233 5.689148 21 H 2.070442 3.395238 2.854863 4.347747 4.672044 22 H 2.003377 5.003215 4.503904 6.047264 6.475986 16 17 18 19 20 16 H 0.000000 17 H 1.805109 0.000000 18 H 1.816104 1.812905 0.000000 19 C 5.741094 5.023736 6.542883 0.000000 20 H 6.021572 4.995866 6.615143 1.094506 0.000000 21 H 4.748594 4.205211 5.716955 1.097012 1.808102 22 H 6.552394 5.979189 7.507300 1.095086 1.815479 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): 1.3554999 0.6327005 0.5462543 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6642524720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212910445064 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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 0.001443119 0.000306652 -0.000767887 2 1 0.000171160 0.000070287 -0.000160704 3 6 -0.000123913 -0.000149329 -0.000006380 4 1 -0.000076215 0.000005928 -0.000021511 5 6 -0.000515051 -0.000614533 0.000827449 6 1 -0.000081885 -0.000023244 0.000059486 7 6 -0.000344384 -0.000969835 0.000903429 8 1 -0.000007908 -0.000155932 0.000088233 9 6 0.001820251 0.000156868 0.000105747 10 8 0.002662439 0.000978754 0.000919902 11 8 0.001755462 -0.000848661 0.000388732 12 6 -0.000870703 0.000076523 -0.000041858 13 8 -0.001665651 0.001584811 -0.001124458 14 8 -0.001504678 -0.000351604 -0.000435493 15 6 -0.001268633 -0.000065778 -0.001191946 16 1 -0.000059483 0.000022317 -0.000116292 17 1 -0.000133476 -0.000017734 -0.000098593 18 1 -0.000132285 -0.000011526 -0.000131011 19 6 -0.000762475 -0.000026013 0.000620621 20 1 -0.000127465 0.000008165 0.000057961 21 1 -0.000050008 0.000123017 0.000076958 22 1 -0.000128218 -0.000099134 0.000047617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662439 RMS 0.000742215 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 = 0.002685409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.56761 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229227 1.059738 0.833800 2 1 0 3.096855 1.218054 1.472289 3 6 0 1.638808 2.010012 0.097134 4 1 0 1.968005 3.046825 0.057171 5 6 0 0.454879 1.603754 -0.690099 6 1 0 0.587644 1.478054 -1.768195 7 6 0 -0.643505 1.243423 -0.015656 8 1 0 -0.770700 1.478368 1.052447 9 6 0 1.718680 -0.343603 0.788818 10 8 0 1.084599 -0.971782 1.599997 11 8 0 2.081436 -0.860553 -0.435255 12 6 0 -1.668319 0.323169 -0.535409 13 8 0 -1.649502 -0.392677 -1.510404 14 8 0 -2.671424 0.267623 0.408236 15 6 0 -3.638538 -0.805926 0.288869 16 1 0 -3.970650 -0.914760 -0.748856 17 1 0 -3.171382 -1.727679 0.650773 18 1 0 -4.449513 -0.476688 0.947313 19 6 0 1.625376 -2.198075 -0.771649 20 1 0 1.664173 -2.854844 0.103071 21 1 0 0.602903 -2.115404 -1.160387 22 1 0 2.332264 -2.507140 -1.548805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 C 1.339512 2.155029 0.000000 4 H 2.149396 2.573182 1.088554 0.000000 5 C 2.401360 3.435800 1.478671 2.220454 0.000000 6 H 3.104861 4.106638 2.206213 2.774599 1.093489 7 C 3.001317 4.025533 2.410255 3.174515 1.338342 8 H 3.036876 3.898975 2.645939 3.309250 2.134064 9 C 1.494004 2.192092 2.454447 3.477423 2.752560 10 O 2.454446 2.976720 3.384796 4.394306 3.503495 11 O 2.306483 2.998401 2.952881 3.939918 2.963688 12 C 4.196205 5.247719 3.765984 4.581736 2.484310 13 O 4.759133 5.832565 4.378365 5.232000 3.014475 14 O 4.982462 5.942101 4.659485 5.419549 3.572864 15 C 6.181288 7.131795 5.984701 6.806666 4.849846 16 H 6.696411 7.709216 6.382477 7.184112 5.092315 17 H 6.080277 6.974454 6.116761 7.039996 5.103543 18 H 6.854127 7.752123 6.631299 7.375095 5.573367 19 C 3.681772 4.344012 4.296854 5.321025 3.978771 20 H 4.022090 4.529441 4.864926 5.909663 4.687282 21 H 4.086960 4.925720 4.435484 5.476729 3.751696 22 H 4.290693 4.856817 4.857433 5.792959 4.600152 6 7 8 9 10 6 H 0.000000 7 C 2.154570 0.000000 8 H 3.130673 1.101009 0.000000 9 C 3.337063 2.957321 3.096141 0.000000 10 O 4.194446 3.240959 3.121727 1.206101 0.000000 11 O 3.078510 3.468153 3.977246 1.377384 2.268989 12 C 2.818313 1.472160 2.159049 3.697287 3.716910 13 O 2.927612 2.433748 3.292615 4.078417 4.181539 14 O 4.101648 2.290049 2.343856 4.448758 4.130875 15 C 5.225772 3.641812 3.745070 5.400323 4.904548 16 H 5.248110 4.033018 4.383086 5.921076 5.574577 17 H 5.500764 3.957491 4.025339 5.084037 4.425582 18 H 6.047144 4.286232 4.167369 6.171664 5.594418 19 C 3.947647 4.190854 4.752340 2.425454 2.724140 20 H 4.840925 4.704813 5.060301 2.603758 2.474392 21 H 3.644530 3.761072 4.438313 2.860706 3.026487 22 H 4.355870 5.027173 5.681476 3.243742 3.718729 11 12 13 14 15 11 O 0.000000 12 C 3.933433 0.000000 13 O 3.910851 1.209713 0.000000 14 O 4.957210 1.378322 2.271894 0.000000 15 C 5.765887 2.415793 2.713747 1.449850 0.000000 16 H 6.060448 2.622739 2.498050 2.103541 1.094996 17 H 5.433550 2.805745 2.961256 2.071234 1.094915 18 H 6.686714 3.251657 3.726593 2.001550 1.095274 19 C 1.452623 4.154625 3.811830 5.092571 5.547213 20 H 2.107392 4.648971 4.432382 5.351666 5.687823 21 H 2.070393 3.390529 2.857207 4.342881 4.669572 22 H 2.003536 5.004227 4.508535 6.047000 6.474694 16 17 18 19 20 16 H 0.000000 17 H 1.805168 0.000000 18 H 1.816097 1.812880 0.000000 19 C 5.741335 5.025280 6.543873 0.000000 20 H 6.020045 4.995305 6.614040 1.094525 0.000000 21 H 4.746398 4.204267 5.714429 1.096997 1.808146 22 H 6.549986 5.977945 7.506387 1.095072 1.815471 21 22 21 H 0.000000 22 H 1.815217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3571998 0.6304357 0.5446922 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5019692046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000358 -0.000045 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213202625555 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=1.83D-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 0.001355260 0.000297854 -0.000759419 2 1 0.000160927 0.000068523 -0.000156704 3 6 -0.000127206 -0.000146600 -0.000035893 4 1 -0.000071885 0.000004661 -0.000024148 5 6 -0.000515092 -0.000570684 0.000780648 6 1 -0.000083969 -0.000015923 0.000055583 7 6 -0.000320294 -0.000953227 0.000882235 8 1 -0.000003446 -0.000155654 0.000086195 9 6 0.001742097 0.000147053 0.000102399 10 8 0.002633556 0.000906023 0.000920940 11 8 0.001643739 -0.000808304 0.000363041 12 6 -0.000832722 0.000069619 -0.000021522 13 8 -0.001610135 0.001564356 -0.001073102 14 8 -0.001419906 -0.000378605 -0.000375166 15 6 -0.001264234 -0.000021557 -0.001201450 16 1 -0.000057035 0.000030112 -0.000117492 17 1 -0.000138683 -0.000016932 -0.000100880 18 1 -0.000131543 -0.000005193 -0.000133143 19 6 -0.000682383 -0.000040951 0.000624028 20 1 -0.000117337 0.000009397 0.000059890 21 1 -0.000043084 0.000111575 0.000073491 22 1 -0.000116622 -0.000095541 0.000050468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633556 RMS 0.000718027 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 = 0.002676134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.74479 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235687 1.061089 0.830152 2 1 0 3.106453 1.222021 1.463661 3 6 0 1.638124 2.009380 0.096833 4 1 0 1.963980 3.047312 0.055671 5 6 0 0.452343 1.601058 -0.686398 6 1 0 0.582732 1.477308 -1.765177 7 6 0 -0.644991 1.238814 -0.011389 8 1 0 -0.770773 1.469397 1.057721 9 6 0 1.727027 -0.342891 0.789301 10 8 0 1.094196 -0.968597 1.603400 11 8 0 2.087291 -0.863395 -0.433971 12 6 0 -1.672317 0.323541 -0.535404 13 8 0 -1.655318 -0.387028 -1.514330 14 8 0 -2.676486 0.266196 0.406972 15 6 0 -3.644713 -0.805930 0.282978 16 1 0 -3.973978 -0.912815 -0.755879 17 1 0 -3.179589 -1.728703 0.644872 18 1 0 -4.457232 -0.476811 0.939568 19 6 0 1.622228 -2.198340 -0.768570 20 1 0 1.657603 -2.854530 0.106755 21 1 0 0.599960 -2.109271 -1.156386 22 1 0 2.326197 -2.512864 -1.546167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088792 0.000000 3 C 1.339438 2.155028 0.000000 4 H 2.149122 2.572813 1.088660 0.000000 5 C 2.402458 3.436674 1.478598 2.219767 0.000000 6 H 3.105033 4.106061 2.205455 2.772769 1.093654 7 C 3.006340 4.031054 2.412073 3.175200 1.338283 8 H 3.042581 3.906260 2.649089 3.312521 2.134314 9 C 1.493842 2.192380 2.453690 3.476757 2.753442 10 O 2.453679 2.977837 3.381413 4.390845 3.501182 11 O 2.307308 2.998110 2.955731 3.943170 2.968216 12 C 4.204904 5.257393 3.768395 4.581590 2.483753 13 O 4.767972 5.842255 4.380112 5.230576 3.013336 14 O 4.994034 5.955887 4.663769 5.421435 3.573078 15 C 6.193889 7.147366 5.989072 6.808567 4.849655 16 H 6.706096 7.721165 6.384514 7.183354 5.090845 17 H 6.094463 6.992247 6.122415 7.043705 5.103971 18 H 6.868207 7.769816 6.636619 7.377851 5.573619 19 C 3.681864 4.345648 4.295822 5.321000 3.976281 20 H 4.023625 4.534162 4.863959 5.910010 4.683376 21 H 4.083273 4.923887 4.428502 5.469916 3.742890 22 H 4.292811 4.859757 4.860410 5.797642 4.601618 6 7 8 9 10 6 H 0.000000 7 C 2.154055 0.000000 8 H 3.130621 1.100902 0.000000 9 C 3.338846 2.961312 3.097651 0.000000 10 O 4.194205 3.241139 3.117641 1.206126 0.000000 11 O 3.084591 3.473216 3.979396 1.377355 2.268961 12 C 2.815806 1.472317 2.159587 3.708708 3.727962 13 O 2.923618 2.433713 3.293051 4.092545 4.197415 14 O 4.099698 2.290848 2.345829 4.461849 4.144177 15 C 5.222969 3.642247 3.746581 5.415382 4.922117 16 H 5.243565 4.033104 4.384586 5.934126 5.590680 17 H 5.499263 3.957401 4.025007 5.100609 4.445422 18 H 6.044457 4.287291 4.170331 6.187534 5.612565 19 C 3.947679 4.186602 4.744901 2.425002 2.723477 20 H 4.839865 4.698017 5.049523 2.603655 2.472674 21 H 3.637921 3.751080 4.425838 2.859384 3.026851 22 H 4.359944 5.025793 5.677134 3.243794 3.717843 11 12 13 14 15 11 O 0.000000 12 C 3.943826 0.000000 13 O 3.924440 1.209749 0.000000 14 O 4.967569 1.378302 2.271759 0.000000 15 C 5.776953 2.415740 2.713575 1.449928 0.000000 16 H 6.070012 2.621989 2.495573 2.103752 1.095017 17 H 5.445428 2.806532 2.964059 2.071069 1.094905 18 H 6.698271 3.251439 3.725641 2.001692 1.095271 19 C 1.452693 4.155511 3.818287 5.092620 5.548443 20 H 2.107518 4.647673 4.437559 5.349148 5.687035 21 H 2.070325 3.386360 2.860162 4.338437 4.667731 22 H 2.003697 5.005492 4.513607 6.046880 6.473883 16 17 18 19 20 16 H 0.000000 17 H 1.805223 0.000000 18 H 1.816087 1.812857 0.000000 19 C 5.741973 5.027506 6.545321 0.000000 20 H 6.019061 4.995546 6.613496 1.094546 0.000000 21 H 4.744768 4.204088 5.712543 1.096980 1.808188 22 H 6.548047 5.977394 7.505951 1.095059 1.815463 21 22 21 H 0.000000 22 H 1.815133 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3588754 0.6281789 0.5431322 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3391933910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213485583864 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=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.09D-03 Max=2.08D-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=6.49D-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 0.001273336 0.000289201 -0.000749529 2 1 0.000151364 0.000066704 -0.000152697 3 6 -0.000130043 -0.000143370 -0.000061228 4 1 -0.000067912 0.000003578 -0.000026341 5 6 -0.000513428 -0.000530582 0.000737448 6 1 -0.000085579 -0.000009294 0.000052115 7 6 -0.000297060 -0.000938338 0.000860634 8 1 0.000000644 -0.000155350 0.000084006 9 6 0.001667359 0.000138358 0.000098888 10 8 0.002603442 0.000838981 0.000920103 11 8 0.001534770 -0.000766941 0.000336697 12 6 -0.000796691 0.000062215 -0.000003833 13 8 -0.001559245 0.001543355 -0.001025458 14 8 -0.001339654 -0.000403368 -0.000319877 15 6 -0.001258837 0.000020937 -0.001207293 16 1 -0.000054870 0.000037435 -0.000118147 17 1 -0.000143399 -0.000015954 -0.000102934 18 1 -0.000130508 0.000000905 -0.000134677 19 6 -0.000604474 -0.000056911 0.000627057 20 1 -0.000107351 0.000010470 0.000061764 21 1 -0.000036607 0.000100218 0.000070133 22 1 -0.000105257 -0.000092247 0.000053168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603442 RMS 0.000695275 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 = 0.002670133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 9.92197 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241950 1.062444 0.826440 2 1 0 3.115795 1.226007 1.454995 3 6 0 1.637406 2.008744 0.096407 4 1 0 1.960054 3.047741 0.054006 5 6 0 0.449741 1.598472 -0.682790 6 1 0 0.577586 1.476918 -1.762285 7 6 0 -0.646412 1.234131 -0.007097 8 1 0 -0.770616 1.460167 1.063059 9 6 0 1.735270 -0.342197 0.789778 10 8 0 1.103979 -0.965556 1.606905 11 8 0 2.092923 -0.866174 -0.432748 12 6 0 -1.676264 0.323887 -0.535313 13 8 0 -1.661133 -0.381283 -1.518210 14 8 0 -2.681411 0.264637 0.405869 15 6 0 -3.651053 -0.805725 0.276881 16 1 0 -3.977304 -0.910385 -0.763176 17 1 0 -3.188315 -1.729722 0.638681 18 1 0 -4.465136 -0.476580 0.931511 19 6 0 1.619366 -2.198693 -0.765382 20 1 0 1.651418 -2.854130 0.110662 21 1 0 0.597370 -2.103616 -1.152432 22 1 0 2.320585 -2.518561 -1.543266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088779 0.000000 3 C 1.339367 2.155011 0.000000 4 H 2.148841 2.572395 1.088767 0.000000 5 C 2.403563 3.437543 1.478520 2.219076 0.000000 6 H 3.105381 4.105648 2.204721 2.770851 1.093814 7 C 3.011128 4.036332 2.413828 3.175937 1.338229 8 H 3.047905 3.913136 2.652155 3.315892 2.134570 9 C 1.493682 2.192630 2.453012 3.476142 2.754495 10 O 2.452935 2.978830 3.378256 4.387586 3.499282 11 O 2.308101 2.997843 2.958488 3.946304 2.972718 12 C 4.213340 5.266780 3.770706 4.581428 2.483185 13 O 4.776587 5.851697 4.381732 5.229060 3.012166 14 O 5.005283 5.969296 4.667961 5.423345 3.573291 15 C 6.206413 7.162829 5.993464 6.810536 4.849499 16 H 6.715508 7.732819 6.386327 7.182393 5.089160 17 H 6.108946 7.010314 6.128440 7.047815 5.104764 18 H 6.882197 7.787384 6.641932 7.380645 5.573852 19 C 3.681919 4.347177 4.294827 5.320953 3.974080 20 H 4.024999 4.538628 4.862915 5.910206 4.679664 21 H 4.079769 4.922146 4.421852 5.463412 3.734677 22 H 4.294798 4.862481 4.863306 5.802152 4.603307 6 7 8 9 10 6 H 0.000000 7 C 2.153555 0.000000 8 H 3.130575 1.100796 0.000000 9 C 3.341023 2.965169 3.098817 0.000000 10 O 4.194545 3.241526 3.113520 1.206151 0.000000 11 O 3.090954 3.477990 3.981100 1.377330 2.268936 12 C 2.813322 1.472464 2.160120 3.719959 3.739186 13 O 2.919648 2.433657 3.293464 4.106566 4.213497 14 O 4.097753 2.291655 2.347835 4.474674 4.157528 15 C 5.220158 3.642737 3.748234 5.430506 4.940125 16 H 5.238745 4.033044 4.386057 5.947100 5.607117 17 H 5.498108 3.957617 4.025016 5.117592 4.466004 18 H 6.041667 4.288377 4.173460 6.203481 5.631189 19 C 3.948321 4.182466 4.737348 2.424569 2.722865 20 H 4.839320 4.691243 5.038498 2.603466 2.470858 21 H 3.632152 3.741569 4.413653 2.858250 3.027502 22 H 4.364615 5.024498 5.672630 3.243802 3.716925 11 12 13 14 15 11 O 0.000000 12 C 3.953927 0.000000 13 O 3.937802 1.209786 0.000000 14 O 4.977578 1.378280 2.271620 0.000000 15 C 5.787961 2.415673 2.713354 1.450006 0.000000 16 H 6.079374 2.621094 2.492925 2.103967 1.095040 17 H 5.457578 2.807467 2.966944 2.070898 1.094895 18 H 6.709778 3.251173 3.724601 2.001843 1.095266 19 C 1.452760 4.156623 3.825101 5.092789 5.550134 20 H 2.107650 4.646562 4.443105 5.346705 5.686808 21 H 2.070238 3.382753 2.863749 4.334435 4.666536 22 H 2.003862 5.007023 4.519144 6.046923 6.473578 16 17 18 19 20 16 H 0.000000 17 H 1.805276 0.000000 18 H 1.816076 1.812838 0.000000 19 C 5.743035 5.030420 6.547234 0.000000 20 H 6.018658 4.996610 6.613529 1.094567 0.000000 21 H 4.743729 4.204676 5.711307 1.096960 1.808229 22 H 6.546616 5.977554 7.506012 1.095047 1.815453 21 22 21 H 0.000000 22 H 1.815048 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3605252 0.6259312 0.5415755 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1760179055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213759899850 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=8.02D-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 0.001196811 0.000280755 -0.000738327 2 1 0.000142413 0.000064862 -0.000148679 3 6 -0.000132567 -0.000139751 -0.000082833 4 1 -0.000064276 0.000002655 -0.000028138 5 6 -0.000510364 -0.000493905 0.000697497 6 1 -0.000086779 -0.000003283 0.000049038 7 6 -0.000274694 -0.000925042 0.000838693 8 1 0.000004398 -0.000155036 0.000081686 9 6 0.001595999 0.000130638 0.000095305 10 8 0.002572387 0.000777036 0.000917445 11 8 0.001429251 -0.000725048 0.000310156 12 6 -0.000762585 0.000054458 0.000011356 13 8 -0.001512612 0.001522073 -0.000981364 14 8 -0.001263846 -0.000425937 -0.000269435 15 6 -0.001252387 0.000061696 -0.001209637 16 1 -0.000052969 0.000044294 -0.000118289 17 1 -0.000147626 -0.000014804 -0.000104767 18 1 -0.000129190 0.000006756 -0.000135634 19 6 -0.000529054 -0.000073616 0.000629735 20 1 -0.000097555 0.000011390 0.000063563 21 1 -0.000030562 0.000089034 0.000066921 22 1 -0.000094192 -0.000089226 0.000055708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572387 RMS 0.000673903 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 = 0.002672933 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.09916 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248018 1.063802 0.822675 2 1 0 3.124877 1.230003 1.446306 3 6 0 1.636657 2.008106 0.095867 4 1 0 1.956221 3.048115 0.052193 5 6 0 0.447080 1.595990 -0.679274 6 1 0 0.572227 1.476869 -1.759512 7 6 0 -0.647763 1.229370 -0.002789 8 1 0 -0.770237 1.450681 1.068446 9 6 0 1.743402 -0.341519 0.790250 10 8 0 1.113935 -0.962657 1.610504 11 8 0 2.098321 -0.868879 -0.431593 12 6 0 -1.680157 0.324206 -0.535143 13 8 0 -1.666950 -0.375449 -1.522046 14 8 0 -2.686196 0.262949 0.404921 15 6 0 -3.657552 -0.805308 0.270597 16 1 0 -3.980637 -0.907474 -0.770722 17 1 0 -3.197545 -1.730727 0.632211 18 1 0 -4.473203 -0.475991 0.923174 19 6 0 1.616800 -2.199143 -0.762086 20 1 0 1.645642 -2.853649 0.114793 21 1 0 0.595135 -2.098468 -1.148526 22 1 0 2.315449 -2.524233 -1.540101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088770 0.000000 3 C 1.339299 2.154977 0.000000 4 H 2.148555 2.571933 1.088875 0.000000 5 C 2.404672 3.438405 1.478437 2.218382 0.000000 6 H 3.105896 4.105391 2.204009 2.768850 1.093969 7 C 3.015684 4.041373 2.415520 3.176727 1.338179 8 H 3.052858 3.919616 2.655140 3.319358 2.134830 9 C 1.493525 2.192845 2.452407 3.475578 2.755702 10 O 2.452215 2.979700 3.375321 4.384527 3.497778 11 O 2.308864 2.997603 2.961146 3.949314 2.977166 12 C 4.221520 5.275885 3.772923 4.581255 2.482609 13 O 4.784990 5.860904 4.383240 5.227465 3.010973 14 O 5.016209 5.982328 4.672060 5.425274 3.573499 15 C 6.218851 7.178170 5.997872 6.812563 4.849380 16 H 6.724655 7.744182 6.387924 7.181237 5.087276 17 H 6.123710 7.028634 6.134822 7.052309 5.105912 18 H 6.896077 7.804801 6.647222 7.383456 5.574059 19 C 3.681944 4.348601 4.293881 5.320900 3.972170 20 H 4.026211 4.542827 4.861800 5.910262 4.676150 21 H 4.076469 4.920515 4.415566 5.457252 3.727081 22 H 4.296656 4.864986 4.866132 5.806506 4.605221 6 7 8 9 10 6 H 0.000000 7 C 2.153069 0.000000 8 H 3.130534 1.100692 0.000000 9 C 3.343572 2.968884 3.099638 0.000000 10 O 4.195443 3.242110 3.109362 1.206175 0.000000 11 O 3.097558 3.482456 3.982348 1.377307 2.268914 12 C 2.810862 1.472603 2.160648 3.731034 3.750569 13 O 2.915713 2.433583 3.293857 4.120481 4.229775 14 O 4.095814 2.292467 2.349867 4.487226 4.170915 15 C 5.217346 3.643279 3.750018 5.445681 4.958547 16 H 5.233677 4.032849 4.387494 5.959997 5.623873 17 H 5.497290 3.958129 4.025355 5.134962 4.487298 18 H 6.038778 4.289482 4.176737 6.219480 5.650254 19 C 3.949564 4.178454 4.729694 2.424157 2.722307 20 H 4.839279 4.684504 5.027244 2.603189 2.468950 21 H 3.627239 3.732560 4.401779 2.857312 3.028442 22 H 4.369872 5.023294 5.667973 3.243765 3.715975 11 12 13 14 15 11 O 0.000000 12 C 3.963719 0.000000 13 O 3.950927 1.209822 0.000000 14 O 4.987223 1.378255 2.271479 0.000000 15 C 5.798895 2.415596 2.713087 1.450086 0.000000 16 H 6.088533 2.620065 2.490118 2.104188 1.095065 17 H 5.469978 2.808546 2.969903 2.070721 1.094885 18 H 6.721212 3.250863 3.723475 2.002003 1.095260 19 C 1.452821 4.157971 3.832285 5.093091 5.552297 20 H 2.107788 4.645656 4.449042 5.344360 5.687164 21 H 2.070133 3.379725 2.867985 4.330891 4.665995 22 H 2.004029 5.008834 4.525163 6.047144 6.473799 16 17 18 19 20 16 H 0.000000 17 H 1.805325 0.000000 18 H 1.816063 1.812823 0.000000 19 C 5.744544 5.034024 6.549618 0.000000 20 H 6.018866 4.998513 6.614152 1.094590 0.000000 21 H 4.743300 4.206029 5.710729 1.096937 1.808269 22 H 6.545728 5.978436 7.506585 1.095035 1.815442 21 22 21 H 0.000000 22 H 1.814963 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3621481 0.6236938 0.5400230 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0125371201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214026125340 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 0.001125217 0.000272576 -0.000725940 2 1 0.000134022 0.000063023 -0.000144649 3 6 -0.000134909 -0.000135839 -0.000101106 4 1 -0.000060962 0.000001875 -0.000029575 5 6 -0.000506169 -0.000460355 0.000660477 6 1 -0.000087627 0.000002176 0.000046309 7 6 -0.000253227 -0.000913197 0.000816454 8 1 0.000007843 -0.000154723 0.000079252 9 6 0.001527981 0.000123745 0.000091728 10 8 0.002540641 0.000719675 0.000913037 11 8 0.001327744 -0.000683090 0.000283824 12 6 -0.000730358 0.000046483 0.000024201 13 8 -0.001469890 0.001500737 -0.000940643 14 8 -0.001192388 -0.000446368 -0.000223639 15 6 -0.001244855 0.000100708 -0.001208660 16 1 -0.000051315 0.000050699 -0.000117956 17 1 -0.000151364 -0.000013490 -0.000106387 18 1 -0.000127605 0.000012351 -0.000136033 19 6 -0.000456369 -0.000090802 0.000632074 20 1 -0.000087993 0.000012162 0.000065266 21 1 -0.000024931 0.000078101 0.000063885 22 1 -0.000083486 -0.000086447 0.000058081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540641 RMS 0.000653853 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 = 0.002689715 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.27634 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253892 1.065161 0.818867 2 1 0 3.133701 1.234003 1.437609 3 6 0 1.635875 2.007468 0.095225 4 1 0 1.952474 3.048442 0.050247 5 6 0 0.444370 1.593608 -0.675845 6 1 0 0.566673 1.477150 -1.756852 7 6 0 -0.649044 1.224528 0.001525 8 1 0 -0.769640 1.440943 1.073868 9 6 0 1.751418 -0.340856 0.790714 10 8 0 1.124051 -0.959897 1.614190 11 8 0 2.103477 -0.871500 -0.430511 12 6 0 -1.683997 0.324493 -0.534902 13 8 0 -1.672773 -0.369532 -1.525841 14 8 0 -2.690840 0.261139 0.404121 15 6 0 -3.664199 -0.804674 0.264142 16 1 0 -3.983988 -0.904088 -0.778488 17 1 0 -3.207258 -1.731710 0.625472 18 1 0 -4.481412 -0.475039 0.914591 19 6 0 1.614540 -2.199694 -0.758684 20 1 0 1.640296 -2.853093 0.119146 21 1 0 0.593252 -2.093851 -1.144668 22 1 0 2.310805 -2.529882 -1.536674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088767 0.000000 3 C 1.339233 2.154931 0.000000 4 H 2.148263 2.571432 1.088984 0.000000 5 C 2.405783 3.439260 1.478348 2.217686 0.000000 6 H 3.106569 4.105281 2.203320 2.766769 1.094119 7 C 3.020014 4.046182 2.417153 3.177568 1.338135 8 H 3.057447 3.925710 2.658043 3.322914 2.135092 9 C 1.493371 2.193025 2.451872 3.475062 2.757050 10 O 2.451517 2.980447 3.372605 4.381664 3.496657 11 O 2.309594 2.997395 2.963698 3.952199 2.981540 12 C 4.229450 5.284716 3.775051 4.581072 2.482028 13 O 4.793193 5.869885 4.384647 5.225803 3.009768 14 O 5.026812 5.994985 4.676061 5.427214 3.573701 15 C 6.231196 7.193377 6.002288 6.814637 4.849296 16 H 6.733545 7.755257 6.389318 7.179894 5.085211 17 H 6.138733 7.047182 6.141542 7.057164 5.107401 18 H 6.909826 7.822040 6.652473 7.386264 5.574236 19 C 3.681945 4.349923 4.292998 5.320856 3.970555 20 H 4.027261 4.546753 4.860622 5.910188 4.672837 21 H 4.073395 4.919008 4.409673 5.451466 3.720123 22 H 4.298389 4.867273 4.868898 5.810716 4.607361 6 7 8 9 10 6 H 0.000000 7 C 2.152597 0.000000 8 H 3.130498 1.100589 0.000000 9 C 3.346470 2.972451 3.100116 0.000000 10 O 4.196879 3.242879 3.105164 1.206198 0.000000 11 O 3.104368 3.486597 3.983133 1.377287 2.268896 12 C 2.808432 1.472734 2.161169 3.741928 3.762099 13 O 2.911823 2.433494 3.294231 4.134288 4.246240 14 O 4.093883 2.293280 2.351916 4.499501 4.184327 15 C 5.214539 3.643870 3.751923 5.460890 4.977355 16 H 5.228384 4.032527 4.388898 5.972814 5.640930 17 H 5.496799 3.958927 4.026011 5.152693 4.509268 18 H 6.035794 4.290601 4.180145 6.235505 5.669722 19 C 3.951399 4.174569 4.721949 2.423768 2.721802 20 H 4.839736 4.677810 5.015779 2.602823 2.466954 21 H 3.623192 3.724070 4.390233 2.856579 3.029669 22 H 4.375703 5.022186 5.663172 3.243683 3.714994 11 12 13 14 15 11 O 0.000000 12 C 3.973191 0.000000 13 O 3.963809 1.209858 0.000000 14 O 4.996494 1.378228 2.271334 0.000000 15 C 5.809741 2.415511 2.712778 1.450165 0.000000 16 H 6.097489 2.618913 2.487168 2.104411 1.095091 17 H 5.482605 2.809762 2.972931 2.070538 1.094874 18 H 6.732551 3.250510 3.722270 2.002170 1.095254 19 C 1.452879 4.159560 3.839851 5.093536 5.554938 20 H 2.107931 4.644971 4.455388 5.342133 5.688120 21 H 2.070010 3.377286 2.872880 4.327815 4.666113 22 H 2.004199 5.010932 4.531680 6.047556 6.474562 16 17 18 19 20 16 H 0.000000 17 H 1.805372 0.000000 18 H 1.816048 1.812810 0.000000 19 C 5.746521 5.038316 6.552474 0.000000 20 H 6.019712 5.001264 6.615375 1.094613 0.000000 21 H 4.743496 4.208137 5.710807 1.096912 1.808307 22 H 6.545416 5.980047 7.507682 1.095024 1.815430 21 22 21 H 0.000000 22 H 1.814877 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3637424 0.6214677 0.5384759 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8488442172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214284783139 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=2.37D-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 0.001058112 0.000264661 -0.000712497 2 1 0.000126142 0.000061207 -0.000140611 3 6 -0.000137161 -0.000131717 -0.000116413 4 1 -0.000057944 0.000001217 -0.000030698 5 6 -0.000501090 -0.000429640 0.000626112 6 1 -0.000088177 0.000007137 0.000043894 7 6 -0.000232670 -0.000902649 0.000793970 8 1 0.000011004 -0.000154416 0.000076721 9 6 0.001463261 0.000117578 0.000088217 10 8 0.002508404 0.000666449 0.000906992 11 8 0.001230718 -0.000641495 0.000258046 12 6 -0.000699993 0.000038419 0.000034844 13 8 -0.001430755 0.001479522 -0.000903135 14 8 -0.001125155 -0.000464731 -0.000182267 15 6 -0.001236225 0.000137961 -0.001204548 16 1 -0.000049888 0.000056660 -0.000117184 17 1 -0.000154625 -0.000012026 -0.000107804 18 1 -0.000125769 0.000017681 -0.000135901 19 6 -0.000386608 -0.000108212 0.000634081 20 1 -0.000078701 0.000012793 0.000066855 21 1 -0.000019691 0.000067484 0.000061046 22 1 -0.000073189 -0.000083884 0.000060280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508404 RMS 0.000635061 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 = 0.002724221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.45352 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259573 1.066520 0.815026 2 1 0 3.142264 1.237999 1.428922 3 6 0 1.635061 2.006832 0.094492 4 1 0 1.948808 3.048726 0.048184 5 6 0 0.441615 1.591322 -0.672503 6 1 0 0.560941 1.477749 -1.754296 7 6 0 -0.650254 1.219604 0.005838 8 1 0 -0.768832 1.430956 1.079311 9 6 0 1.759314 -0.340205 0.791169 10 8 0 1.134317 -0.957272 1.617954 11 8 0 2.108385 -0.874029 -0.429505 12 6 0 -1.687781 0.324746 -0.534598 13 8 0 -1.678606 -0.363537 -1.529598 14 8 0 -2.695343 0.259209 0.403462 15 6 0 -3.670985 -0.803824 0.257537 16 1 0 -3.987365 -0.900233 -0.786443 17 1 0 -3.217431 -1.732660 0.618475 18 1 0 -4.489738 -0.473722 0.905797 19 6 0 1.612590 -2.200354 -0.755178 20 1 0 1.635397 -2.852469 0.123718 21 1 0 0.591718 -2.089784 -1.140857 22 1 0 2.306662 -2.535509 -1.532989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088768 0.000000 3 C 1.339168 2.154871 0.000000 4 H 2.147967 2.570896 1.089093 0.000000 5 C 2.406892 3.440106 1.478257 2.216991 0.000000 6 H 3.107390 4.105312 2.202653 2.764612 1.094265 7 C 3.024121 4.050765 2.418729 3.178459 1.338094 8 H 3.061682 3.931429 2.660865 3.326555 2.135357 9 C 1.493219 2.193172 2.451404 3.474592 2.758526 10 O 2.450843 2.981074 3.370103 4.378995 3.495906 11 O 2.310292 2.997219 2.966138 3.954954 2.985821 12 C 4.237136 5.293277 3.777095 4.580883 2.481443 13 O 4.801206 5.878651 4.385966 5.224085 3.008558 14 O 5.037095 6.007266 4.679962 5.429159 3.573895 15 C 6.243437 7.208436 6.006704 6.816747 4.849245 16 H 6.742185 7.766047 6.390520 7.178373 5.082981 17 H 6.153992 7.065929 6.148580 7.062358 5.109216 18 H 6.923423 7.839075 6.657667 7.389047 5.574377 19 C 3.681928 4.351146 4.292186 5.320835 3.969235 20 H 4.028149 4.550400 4.859389 5.909995 4.669728 21 H 4.070562 4.917640 4.404193 5.446081 3.713815 22 H 4.300001 4.869344 4.871612 5.814796 4.609725 6 7 8 9 10 6 H 0.000000 7 C 2.152139 0.000000 8 H 3.130466 1.100489 0.000000 9 C 3.349694 2.975864 3.100252 0.000000 10 O 4.198828 3.243825 3.100927 1.206220 0.000000 11 O 3.111352 3.490402 3.983449 1.377268 2.268882 12 C 2.806035 1.472856 2.161683 3.752638 3.773763 13 O 2.907987 2.433394 3.294586 4.147988 4.262879 14 O 4.091961 2.294091 2.353977 4.511495 4.197750 15 C 5.211741 3.644507 3.753937 5.476117 4.996520 16 H 5.222894 4.032088 4.390266 5.985551 5.658269 17 H 5.496622 3.959998 4.026968 5.170759 4.531875 18 H 6.032719 4.291727 4.183664 6.251530 5.689550 19 C 3.953814 4.170818 4.714121 2.423401 2.721351 20 H 4.840680 4.671174 5.004119 2.602368 2.464872 21 H 3.620019 3.716106 4.379024 2.856052 3.031177 22 H 4.382094 5.021176 5.658234 3.243557 3.713982 11 12 13 14 15 11 O 0.000000 12 C 3.982334 0.000000 13 O 3.976443 1.209893 0.000000 14 O 5.005383 1.378199 2.271187 0.000000 15 C 5.820487 2.415418 2.712431 1.450245 0.000000 16 H 6.106248 2.617649 2.484088 2.104638 1.095119 17 H 5.495436 2.811107 2.976021 2.070349 1.094863 18 H 6.743775 3.250116 3.720989 2.002344 1.095246 19 C 1.452932 4.161398 3.847804 5.094132 5.558063 20 H 2.108079 4.644522 4.462158 5.340047 5.689688 21 H 2.069869 3.375443 2.878440 4.325212 4.666888 22 H 2.004371 5.013323 4.538703 6.048168 6.475877 16 17 18 19 20 16 H 0.000000 17 H 1.805416 0.000000 18 H 1.816031 1.812800 0.000000 19 C 5.748982 5.043289 6.555800 0.000000 20 H 6.021219 5.004867 6.617202 1.094638 0.000000 21 H 4.744328 4.210986 5.711536 1.096884 1.808343 22 H 6.545703 5.982388 7.509307 1.095013 1.815417 21 22 21 H 0.000000 22 H 1.814792 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3653069 0.6192541 0.5369351 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6850289475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214536365851 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 0.000995150 0.000257062 -0.000698136 2 1 0.000118736 0.000059434 -0.000136569 3 6 -0.000139415 -0.000127470 -0.000129077 4 1 -0.000055210 0.000000667 -0.000031534 5 6 -0.000495335 -0.000401512 0.000594140 6 1 -0.000088471 0.000011657 0.000041757 7 6 -0.000213072 -0.000893252 0.000771269 8 1 0.000013902 -0.000154119 0.000074105 9 6 0.001401772 0.000111998 0.000084820 10 8 0.002475853 0.000616973 0.000899410 11 8 0.001138505 -0.000600663 0.000233128 12 6 -0.000671426 0.000030387 0.000043447 13 8 -0.001394905 0.001458584 -0.000868646 14 8 -0.001062019 -0.000481099 -0.000145099 15 6 -0.001226509 0.000173440 -0.001197498 16 1 -0.000048673 0.000062188 -0.000116015 17 1 -0.000157414 -0.000010424 -0.000109024 18 1 -0.000123705 0.000022738 -0.000135267 19 6 -0.000319906 -0.000125616 0.000635745 20 1 -0.000069706 0.000013291 0.000068316 21 1 -0.000014815 0.000057240 0.000058425 22 1 -0.000063337 -0.000081503 0.000062301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475853 RMS 0.000617461 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 = 0.002779802 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17718 NET REACTION COORDINATE UP TO THIS POINT = 10.63071 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265062 1.067879 0.811163 2 1 0 3.150565 1.241989 1.420260 3 6 0 1.634214 2.006201 0.093677 4 1 0 1.945215 3.048972 0.046019 5 6 0 0.438822 1.589127 -0.669245 6 1 0 0.555049 1.478653 -1.751839 7 6 0 -0.651391 1.214596 0.010139 8 1 0 -0.767821 1.420723 1.084761 9 6 0 1.767087 -0.339564 0.791616 10 8 0 1.144719 -0.954781 1.621787 11 8 0 2.113044 -0.876461 -0.428578 12 6 0 -1.691511 0.324962 -0.534240 13 8 0 -1.684450 -0.357470 -1.533321 14 8 0 -2.699704 0.257165 0.402936 15 6 0 -3.677900 -0.802755 0.250802 16 1 0 -3.990778 -0.895920 -0.794559 17 1 0 -3.228039 -1.733569 0.611233 18 1 0 -4.498158 -0.472041 0.896830 19 6 0 1.610955 -2.201127 -0.751570 20 1 0 1.630960 -2.851783 0.128506 21 1 0 0.590528 -2.086278 -1.137091 22 1 0 2.303027 -2.541114 -1.529052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088774 0.000000 3 C 1.339106 2.154800 0.000000 4 H 2.147668 2.570329 1.089203 0.000000 5 C 2.407998 3.440942 1.478161 2.216296 0.000000 6 H 3.108353 4.105475 2.202006 2.762382 1.094406 7 C 3.028012 4.055127 2.420249 3.179400 1.338058 8 H 3.065572 3.936781 2.663607 3.330276 2.135623 9 C 1.493070 2.193288 2.450998 3.474165 2.760118 10 O 2.450190 2.981581 3.367810 4.376514 3.495509 11 O 2.310958 2.997079 2.968463 3.957580 2.989994 12 C 4.244585 5.301576 3.779059 4.580688 2.480859 13 O 4.809040 5.887213 4.387208 5.222320 3.007350 14 O 5.047059 6.019175 4.683761 5.431100 3.574080 15 C 6.255563 7.223333 6.011112 6.818882 4.849225 16 H 6.750583 7.776557 6.391541 7.176681 5.080602 17 H 6.169460 7.084846 6.155911 7.067865 5.111340 18 H 6.936846 7.855879 6.662786 7.391783 5.574475 19 C 3.681901 4.352274 4.291456 5.320847 3.968211 20 H 4.028878 4.553767 4.858110 5.909693 4.666827 21 H 4.067981 4.916421 4.399143 5.441114 3.708167 22 H 4.301498 4.871204 4.874283 5.818758 4.612312 6 7 8 9 10 6 H 0.000000 7 C 2.151694 0.000000 8 H 3.130438 1.100390 0.000000 9 C 3.353225 2.979120 3.100050 0.000000 10 O 4.201270 3.244937 3.096648 1.206241 0.000000 11 O 3.118482 3.493864 3.983294 1.377250 2.268873 12 C 2.803673 1.472972 2.162189 3.763163 3.785551 13 O 2.904213 2.433284 3.294926 4.161582 4.279683 14 O 4.090050 2.294897 2.356041 4.523206 4.211176 15 C 5.208959 3.645186 3.756049 5.491349 5.016011 16 H 5.217233 4.031541 4.391598 5.998207 5.675872 17 H 5.496747 3.961326 4.028208 5.189130 4.555079 18 H 6.029557 4.292852 4.187277 6.267529 5.709699 19 C 3.956799 4.167201 4.706218 2.423059 2.720952 20 H 4.842103 4.664608 4.992282 2.601824 2.462709 21 H 3.617722 3.708674 4.368157 2.855733 3.032956 22 H 4.389031 5.020263 5.653166 3.243386 3.712939 11 12 13 14 15 11 O 0.000000 12 C 3.991142 0.000000 13 O 3.988830 1.209928 0.000000 14 O 5.013887 1.378169 2.271037 0.000000 15 C 5.831124 2.415321 2.712050 1.450325 0.000000 16 H 6.114814 2.616285 2.480896 2.104868 1.095149 17 H 5.508448 2.812574 2.979165 2.070156 1.094851 18 H 6.754868 3.249683 3.719638 2.002525 1.095238 19 C 1.452982 4.163489 3.856151 5.094886 5.561670 20 H 2.108232 4.644325 4.469363 5.338120 5.691876 21 H 2.069710 3.374198 2.884666 4.323082 4.668313 22 H 2.004546 5.016012 4.546239 6.048989 6.477750 16 17 18 19 20 16 H 0.000000 17 H 1.805457 0.000000 18 H 1.816013 1.812793 0.000000 19 C 5.751941 5.048931 6.559589 0.000000 20 H 6.023403 5.009321 6.619635 1.094663 0.000000 21 H 4.745803 4.214557 5.712907 1.096854 1.808378 22 H 6.546611 5.985452 7.511463 1.095004 1.815403 21 22 21 H 0.000000 22 H 1.814707 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3668403 0.6170541 0.5354015 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5211754360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000331 -0.000015 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214781334720 A.U. after 10 cycles NFock= 9 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=1.36D-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 0.000935992 0.000249772 -0.000682995 2 1 0.000111769 0.000057714 -0.000132533 3 6 -0.000141728 -0.000123162 -0.000139391 4 1 -0.000052738 0.000000208 -0.000032113 5 6 -0.000489084 -0.000375735 0.000564340 6 1 -0.000088547 0.000015775 0.000039869 7 6 -0.000194457 -0.000884853 0.000748386 8 1 0.000016552 -0.000153826 0.000071416 9 6 0.001343439 0.000106907 0.000081589 10 8 0.002443127 0.000570925 0.000890415 11 8 0.001051347 -0.000560938 0.000209308 12 6 -0.000644608 0.000022478 0.000050150 13 8 -0.001362058 0.001438050 -0.000836988 14 8 -0.001002830 -0.000495556 -0.000111901 15 6 -0.001215730 0.000207139 -0.001187712 16 1 -0.000047651 0.000067295 -0.000114488 17 1 -0.000159745 -0.000008702 -0.000110055 18 1 -0.000121435 0.000027513 -0.000134159 19 6 -0.000256344 -0.000142808 0.000637058 20 1 -0.000061033 0.000013665 0.000069634 21 1 -0.000010279 0.000047412 0.000056031 22 1 -0.000053959 -0.000079273 0.000064137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443127 RMS 0.000600983 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 = 0.002857875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.80789 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270359 1.069237 0.807288 2 1 0 3.158602 1.245968 1.411638 3 6 0 1.633333 2.005576 0.092790 4 1 0 1.941688 3.049184 0.043768 5 6 0 0.435998 1.587020 -0.666070 6 1 0 0.549012 1.479853 -1.749474 7 6 0 -0.652455 1.209503 0.014419 8 1 0 -0.766612 1.410250 1.090204 9 6 0 1.774735 -0.338934 0.792052 10 8 0 1.155247 -0.952420 1.625680 11 8 0 2.117454 -0.878791 -0.427730 12 6 0 -1.695186 0.325141 -0.533835 13 8 0 -1.690309 -0.351336 -1.537012 14 8 0 -2.703927 0.255014 0.402534 15 6 0 -3.684930 -0.801470 0.243956 16 1 0 -3.994234 -0.891159 -0.802803 17 1 0 -3.239054 -1.734427 0.603760 18 1 0 -4.506646 -0.470000 0.887726 19 6 0 1.609635 -2.202015 -0.747865 20 1 0 1.626995 -2.851043 0.133502 21 1 0 0.589673 -2.083343 -1.133364 22 1 0 2.299902 -2.546697 -1.524872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088783 0.000000 3 C 1.339045 2.154719 0.000000 4 H 2.147365 2.569735 1.089313 0.000000 5 C 2.409100 3.441767 1.478063 2.215603 0.000000 6 H 3.109449 4.105764 2.201380 2.760084 1.094542 7 C 3.031692 4.059274 2.421714 3.180388 1.338026 8 H 3.069125 3.941779 2.666268 3.334071 2.135888 9 C 1.492923 2.193374 2.450651 3.473780 2.761817 10 O 2.449559 2.981972 3.365719 4.374217 3.495453 11 O 2.311593 2.996976 2.970672 3.960075 2.994048 12 C 4.251804 5.309619 3.780948 4.580491 2.480276 13 O 4.816707 5.895580 4.388381 5.220518 3.006151 14 O 5.056709 6.030715 4.687455 5.433032 3.574252 15 C 6.267564 7.238053 6.015504 6.821030 4.849235 16 H 6.758748 7.786792 6.392392 7.174828 5.078092 17 H 6.185110 7.103902 6.163511 7.073656 5.113754 18 H 6.950073 7.872424 6.667814 7.394453 5.574526 19 C 3.681867 4.353313 4.290814 5.320905 3.967480 20 H 4.029453 4.556857 4.856794 5.909294 4.664138 21 H 4.065660 4.915358 4.394535 5.436581 3.703179 22 H 4.302885 4.872860 4.876919 5.822614 4.615116 6 7 8 9 10 6 H 0.000000 7 C 2.151263 0.000000 8 H 3.130413 1.100293 0.000000 9 C 3.357043 2.982217 3.099514 0.000000 10 O 4.204182 3.246207 3.092327 1.206262 0.000000 11 O 3.125735 3.496979 3.982671 1.377233 2.268867 12 C 2.801351 1.473081 2.162687 3.773503 3.797452 13 O 2.900509 2.433167 3.295250 4.175072 4.296640 14 O 4.088151 2.295696 2.358103 4.534634 4.224595 15 C 5.206195 3.645903 3.758247 5.506568 5.035798 16 H 5.211427 4.030896 4.392892 6.010783 5.693719 17 H 5.497158 3.962895 4.029713 5.207776 4.578836 18 H 6.026311 4.293971 4.190965 6.283477 5.730125 19 C 3.960341 4.163722 4.698245 2.422741 2.720601 20 H 4.843997 4.658122 4.980286 2.601193 2.460469 21 H 3.616298 3.701772 4.357632 2.855619 3.034993 22 H 4.396495 5.019449 5.647970 3.243170 3.711864 11 12 13 14 15 11 O 0.000000 12 C 3.999617 0.000000 13 O 4.000972 1.209962 0.000000 14 O 5.022008 1.378137 2.270885 0.000000 15 C 5.841644 2.415221 2.711638 1.450404 0.000000 16 H 6.123199 2.614832 2.477608 2.105099 1.095180 17 H 5.521618 2.814155 2.982357 2.069958 1.094839 18 H 6.765814 3.249214 3.718224 2.002711 1.095230 19 C 1.453027 4.165834 3.864893 5.095805 5.565758 20 H 2.108390 4.644391 4.477014 5.336370 5.694690 21 H 2.069536 3.373545 2.891556 4.321422 4.670379 22 H 2.004724 5.018997 4.554288 6.050023 6.480184 16 17 18 19 20 16 H 0.000000 17 H 1.805496 0.000000 18 H 1.815993 1.812788 0.000000 19 C 5.755407 5.055227 6.563835 0.000000 20 H 6.026278 5.014619 6.622671 1.094690 0.000000 21 H 4.747923 4.218826 5.714906 1.096821 1.808410 22 H 6.548155 5.989231 7.514146 1.094995 1.815388 21 22 21 H 0.000000 22 H 1.814623 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3683413 0.6148683 0.5338758 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3573601014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215020118758 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=1.93D-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=6.29D-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 0.000880360 0.000242788 -0.000667200 2 1 0.000105207 0.000056057 -0.000128511 3 6 -0.000144142 -0.000118860 -0.000147619 4 1 -0.000050511 -0.000000171 -0.000032466 5 6 -0.000482485 -0.000352096 0.000536508 6 1 -0.000088442 0.000019531 0.000038205 7 6 -0.000176847 -0.000877294 0.000725361 8 1 0.000018971 -0.000153536 0.000068665 9 6 0.001288179 0.000102219 0.000078554 10 8 0.002410330 0.000528023 0.000880138 11 8 0.000969385 -0.000522617 0.000186774 12 6 -0.000619488 0.000014781 0.000055085 13 8 -0.001331947 0.001418011 -0.000807962 14 8 -0.000947428 -0.000508185 -0.000082431 15 6 -0.001203933 0.000239042 -0.001175406 16 1 -0.000046808 0.000071997 -0.000112644 17 1 -0.000161632 -0.000006878 -0.000110900 18 1 -0.000118981 0.000032002 -0.000132609 19 6 -0.000195969 -0.000159604 0.000638000 20 1 -0.000052696 0.000013923 0.000070800 21 1 -0.000006053 0.000038035 0.000053871 22 1 -0.000045070 -0.000077167 0.000065785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410330 RMS 0.000585551 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 = 0.002958098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 10.98508 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275467 1.070592 0.803409 2 1 0 3.166376 1.249932 1.403073 3 6 0 1.632418 2.004958 0.091841 4 1 0 1.938222 3.049365 0.041444 5 6 0 0.433146 1.584995 -0.662977 6 1 0 0.542845 1.481337 -1.747196 7 6 0 -0.653447 1.204325 0.018670 8 1 0 -0.765215 1.399541 1.095627 9 6 0 1.782255 -0.338313 0.792479 10 8 0 1.165887 -0.950188 1.629625 11 8 0 2.121619 -0.881016 -0.426959 12 6 0 -1.698808 0.325281 -0.533393 13 8 0 -1.696186 -0.345140 -1.540676 14 8 0 -2.708012 0.252761 0.402247 15 6 0 -3.692066 -0.799968 0.237021 16 1 0 -3.997742 -0.885964 -0.811147 17 1 0 -3.250449 -1.735225 0.596068 18 1 0 -4.515180 -0.467602 0.878522 19 6 0 1.608631 -2.203021 -0.744064 20 1 0 1.623509 -2.850256 0.138699 21 1 0 0.589145 -2.080978 -1.129671 22 1 0 2.297285 -2.552257 -1.520456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088797 0.000000 3 C 1.338985 2.154628 0.000000 4 H 2.147061 2.569116 1.089423 0.000000 5 C 2.410196 3.442583 1.477962 2.214913 0.000000 6 H 3.110672 4.106173 2.200774 2.757721 1.094674 7 C 3.035167 4.063213 2.423127 3.181421 1.337997 8 H 3.072352 3.946431 2.668850 3.337933 2.136153 9 C 1.492779 2.193431 2.450360 3.473434 2.763613 10 O 2.448949 2.982249 3.363825 4.372099 3.495724 11 O 2.312196 2.996911 2.972763 3.962441 2.997975 12 C 4.258802 5.317414 3.782764 4.580290 2.479698 13 O 4.824216 5.903763 4.389496 5.218687 3.004968 14 O 5.066048 6.041890 4.691043 5.434949 3.574413 15 C 6.279430 7.252585 6.019869 6.823178 4.849270 16 H 6.766686 7.796756 6.393083 7.172823 5.075466 17 H 6.200915 7.123065 6.171354 7.079704 5.116437 18 H 6.963086 7.888687 6.672735 7.397037 5.574523 19 C 3.681832 4.354268 4.290267 5.321016 3.967040 20 H 4.029880 4.559673 4.855448 5.908810 4.661663 21 H 4.063604 4.914456 4.390375 5.432490 3.698852 22 H 4.304168 4.874319 4.879525 5.826374 4.618132 6 7 8 9 10 6 H 0.000000 7 C 2.150844 0.000000 8 H 3.130392 1.100199 0.000000 9 C 3.361132 2.985156 3.098651 0.000000 10 O 4.207543 3.247627 3.087966 1.206282 0.000000 11 O 3.133091 3.499746 3.981585 1.377216 2.268865 12 C 2.799070 1.473184 2.163177 3.783661 3.809455 13 O 2.896882 2.433044 3.295559 4.188461 4.313740 14 O 4.086267 2.296485 2.360156 4.545783 4.237999 15 C 5.203454 3.646652 3.760518 5.521761 5.055850 16 H 5.205499 4.030162 4.394148 6.023279 5.711791 17 H 5.497839 3.964689 4.031464 5.226667 4.603102 18 H 6.022987 4.295075 4.194710 6.299350 5.750789 19 C 3.964425 4.160381 4.690209 2.422446 2.720297 20 H 4.846352 4.651727 4.968147 2.600478 2.458157 21 H 3.615739 3.695395 4.347442 2.855706 3.037274 22 H 4.404469 5.018729 5.642651 3.242911 3.710755 11 12 13 14 15 11 O 0.000000 12 C 4.007760 0.000000 13 O 4.012874 1.209996 0.000000 14 O 5.029748 1.378105 2.270733 0.000000 15 C 5.852039 2.415119 2.711201 1.450483 0.000000 16 H 6.131410 2.613304 2.474239 2.105331 1.095212 17 H 5.534922 2.815840 2.985589 2.069756 1.094827 18 H 6.776599 3.248711 3.716752 2.002902 1.095221 19 C 1.453068 4.168435 3.874032 5.096892 5.570321 20 H 2.108551 4.644732 4.485117 5.334814 5.698130 21 H 2.069345 3.373479 2.899103 4.320226 4.673072 22 H 2.004904 5.022278 4.562848 6.051274 6.483176 16 17 18 19 20 16 H 0.000000 17 H 1.805532 0.000000 18 H 1.815971 1.812786 0.000000 19 C 5.759389 5.062158 6.568526 0.000000 20 H 6.029852 5.020751 6.626302 1.094717 0.000000 21 H 4.750689 4.223766 5.717513 1.096786 1.808441 22 H 6.550344 5.993710 7.517351 1.094986 1.815372 21 22 21 H 0.000000 22 H 1.814541 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3698090 0.6126977 0.5323588 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1936502357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215253114233 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-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=1.88D-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 0.000827997 0.000236107 -0.000650888 2 1 0.000099024 0.000054468 -0.000124514 3 6 -0.000146680 -0.000114622 -0.000153999 4 1 -0.000048508 -0.000000484 -0.000032617 5 6 -0.000475663 -0.000330414 0.000510469 6 1 -0.000088181 0.000022956 0.000036738 7 6 -0.000160270 -0.000870437 0.000702220 8 1 0.000021170 -0.000153239 0.000065863 9 6 0.001235902 0.000097857 0.000075703 10 8 0.002377531 0.000488014 0.000868731 11 8 0.000892672 -0.000485935 0.000165687 12 6 -0.000595993 0.000007367 0.000058396 13 8 -0.001304327 0.001398548 -0.000781370 14 8 -0.000895648 -0.000519079 -0.000056444 15 6 -0.001191168 0.000269148 -0.001160787 16 1 -0.000046127 0.000076307 -0.000110520 17 1 -0.000163091 -0.000004971 -0.000111569 18 1 -0.000116368 0.000036199 -0.000130653 19 6 -0.000138772 -0.000175842 0.000638561 20 1 -0.000044706 0.000014076 0.000071805 21 1 -0.000002111 0.000029133 0.000051946 22 1 -0.000036682 -0.000075158 0.000067242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377531 RMS 0.000571092 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 = 0.003078920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.16227 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280387 1.071944 0.799537 2 1 0 3.173886 1.253880 1.394578 3 6 0 1.631468 2.004348 0.090839 4 1 0 1.934808 3.049520 0.039062 5 6 0 0.430272 1.583051 -0.659963 6 1 0 0.536561 1.483093 -1.744998 7 6 0 -0.654368 1.199063 0.022882 8 1 0 -0.763638 1.388601 1.101015 9 6 0 1.789647 -0.337700 0.792895 10 8 0 1.176630 -0.948081 1.633613 11 8 0 2.125544 -0.883135 -0.426265 12 6 0 -1.702377 0.325382 -0.532921 13 8 0 -1.702082 -0.338885 -1.544315 14 8 0 -2.711963 0.250412 0.402066 15 6 0 -3.699294 -0.798254 0.230015 16 1 0 -4.001308 -0.880348 -0.819561 17 1 0 -3.262193 -1.735955 0.588172 18 1 0 -4.523736 -0.464856 0.869256 19 6 0 1.607941 -2.204145 -0.740173 20 1 0 1.620507 -2.849431 0.144087 21 1 0 0.588934 -2.079183 -1.126007 22 1 0 2.295171 -2.557792 -1.515818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088814 0.000000 3 C 1.338927 2.154528 0.000000 4 H 2.146754 2.568475 1.089532 0.000000 5 C 2.411285 3.443387 1.477859 2.214226 0.000000 6 H 3.112014 4.106697 2.200188 2.755296 1.094802 7 C 3.038444 4.066951 2.424489 3.182497 1.337971 8 H 3.075263 3.950750 2.671354 3.341857 2.136416 9 C 1.492638 2.193460 2.450121 3.473125 2.765499 10 O 2.448360 2.982416 3.362122 4.370154 3.496308 11 O 2.312769 2.996885 2.974738 3.964679 3.001771 12 C 4.265584 5.324970 3.784511 4.580088 2.479125 13 O 4.831577 5.911772 4.390561 5.216832 3.003805 14 O 5.075081 6.052706 4.694523 5.436842 3.574559 15 C 6.291151 7.266916 6.024199 6.825316 4.849329 16 H 6.774408 7.806456 6.393626 7.170674 5.072741 17 H 6.216845 7.142305 6.179411 7.085980 5.119368 18 H 6.975866 7.904645 6.677532 7.399517 5.574462 19 C 3.681800 4.355144 4.289819 5.321188 3.966886 20 H 4.030166 4.562222 4.854083 5.908252 4.659404 21 H 4.061814 4.913719 4.386663 5.428845 3.695176 22 H 4.305354 4.875591 4.882107 5.830048 4.621354 6 7 8 9 10 6 H 0.000000 7 C 2.150438 0.000000 8 H 3.130373 1.100107 0.000000 9 C 3.365474 2.987938 3.097470 0.000000 10 O 4.211331 3.249190 3.083566 1.206301 0.000000 11 O 3.140534 3.502169 3.980042 1.377199 2.268867 12 C 2.796832 1.473281 2.163657 3.793640 3.821552 13 O 2.893337 2.432918 3.295854 4.201752 4.330973 14 O 4.084397 2.297262 2.362197 4.556656 4.251382 15 C 5.200740 3.647431 3.762851 5.536915 5.076137 16 H 5.199475 4.029350 4.395366 6.035697 5.730069 17 H 5.498771 3.966690 4.033439 5.245771 4.627833 18 H 6.019588 4.296159 4.198494 6.315125 5.771648 19 C 3.969036 4.157177 4.682113 2.422175 2.720034 20 H 4.849159 4.645434 4.955883 2.599683 2.455778 21 H 3.616034 3.689531 4.337580 2.855987 3.039783 22 H 4.412933 5.018101 5.637210 3.242610 3.709612 11 12 13 14 15 11 O 0.000000 12 C 4.015578 0.000000 13 O 4.024544 1.210028 0.000000 14 O 5.037115 1.378073 2.270579 0.000000 15 C 5.862307 2.415017 2.710742 1.450560 0.000000 16 H 6.139462 2.611710 2.470808 2.105564 1.095245 17 H 5.548341 2.817620 2.988854 2.069552 1.094814 18 H 6.787212 3.248175 3.715229 2.003097 1.095211 19 C 1.453106 4.171291 3.883566 5.098150 5.575351 20 H 2.108716 4.645357 4.493678 5.333468 5.702193 21 H 2.069140 3.373987 2.907296 4.319484 4.676374 22 H 2.005087 5.025850 4.571913 6.052742 6.486719 16 17 18 19 20 16 H 0.000000 17 H 1.805565 0.000000 18 H 1.815948 1.812786 0.000000 19 C 5.763889 5.069704 6.573648 0.000000 20 H 6.034129 5.027703 6.630520 1.094745 0.000000 21 H 4.754097 4.229348 5.720710 1.096749 1.808470 22 H 6.553186 5.998873 7.521068 1.094978 1.815354 21 22 21 H 0.000000 22 H 1.814460 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3712426 0.6105429 0.5308509 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0301035237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215480684656 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.37D-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 0.000778678 0.000229695 -0.000634176 2 1 0.000093194 0.000052951 -0.000120554 3 6 -0.000149352 -0.000110492 -0.000158749 4 1 -0.000046714 -0.000000740 -0.000032590 5 6 -0.000468722 -0.000310517 0.000486067 6 1 -0.000087787 0.000026073 0.000035451 7 6 -0.000144722 -0.000864132 0.000679005 8 1 0.000023158 -0.000152926 0.000063018 9 6 0.001186488 0.000093764 0.000073094 10 8 0.002344797 0.000450704 0.000856305 11 8 0.000821193 -0.000451084 0.000146131 12 6 -0.000574074 0.000000297 0.000060233 13 8 -0.001278965 0.001379702 -0.000757028 14 8 -0.000847304 -0.000528329 -0.000033706 15 6 -0.001177500 0.000297456 -0.001144074 16 1 -0.000045590 0.000080240 -0.000108156 17 1 -0.000164141 -0.000003000 -0.000112065 18 1 -0.000113619 0.000040102 -0.000128324 19 6 -0.000084722 -0.000191397 0.000638711 20 1 -0.000037069 0.000014131 0.000072648 21 1 0.000001570 0.000020724 0.000050252 22 1 -0.000028796 -0.000073225 0.000068507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344797 RMS 0.000557528 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 = 0.003217152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.33945 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285120 1.073293 0.795679 2 1 0 3.181134 1.257810 1.386165 3 6 0 1.630481 2.003746 0.089792 4 1 0 1.931439 3.049651 0.036634 5 6 0 0.427378 1.581181 -0.657028 6 1 0 0.530174 1.485110 -1.742875 7 6 0 -0.655221 1.193717 0.027046 8 1 0 -0.761889 1.377437 1.106355 9 6 0 1.796912 -0.337096 0.793303 10 8 0 1.187463 -0.946096 1.637636 11 8 0 2.129236 -0.885147 -0.425645 12 6 0 -1.705896 0.325444 -0.532428 13 8 0 -1.707999 -0.332575 -1.547933 14 8 0 -2.715783 0.247975 0.401982 15 6 0 -3.706604 -0.796330 0.222959 16 1 0 -4.004940 -0.874328 -0.828016 17 1 0 -3.274256 -1.736609 0.580085 18 1 0 -4.532292 -0.461771 0.859964 19 6 0 1.607561 -2.205387 -0.736194 20 1 0 1.617991 -2.848576 0.149656 21 1 0 0.589029 -2.077950 -1.122364 22 1 0 2.293553 -2.563298 -1.510969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088834 0.000000 3 C 1.338870 2.154421 0.000000 4 H 2.146446 2.567814 1.089642 0.000000 5 C 2.412367 3.444180 1.477754 2.213543 0.000000 6 H 3.113469 4.107328 2.199620 2.752814 1.094925 7 C 3.041529 4.070494 2.425802 3.183613 1.337949 8 H 3.077870 3.954748 2.673779 3.345836 2.136677 9 C 1.492498 2.193463 2.449933 3.472852 2.767466 10 O 2.447790 2.982475 3.360603 4.368376 3.497190 11 O 2.313313 2.996899 2.976598 3.966795 3.005433 12 C 4.272161 5.332294 3.786194 4.579885 2.478560 13 O 4.838800 5.919618 4.391582 5.214961 3.002667 14 O 5.083815 6.063168 4.697893 5.438708 3.574689 15 C 6.302718 7.281035 6.028485 6.827431 4.849407 16 H 6.781922 7.815898 6.394032 7.168391 5.069931 17 H 6.232872 7.161589 6.187656 7.092453 5.122526 18 H 6.988395 7.920276 6.682193 7.401876 5.574338 19 C 3.681774 4.355946 4.289473 5.321427 3.967013 20 H 4.030318 4.564512 4.852707 5.907631 4.657365 21 H 4.060289 4.913147 4.383399 5.425646 3.692141 22 H 4.306448 4.876684 4.884669 5.833644 4.624773 6 7 8 9 10 6 H 0.000000 7 C 2.150045 0.000000 8 H 3.130357 1.100018 0.000000 9 C 3.370054 2.990567 3.095979 0.000000 10 O 4.215525 3.250889 3.079129 1.206320 0.000000 11 O 3.148049 3.504254 3.978053 1.377182 2.268871 12 C 2.794641 1.473373 2.164128 3.803444 3.833734 13 O 2.889879 2.432791 3.296136 4.214951 4.348328 14 O 4.082542 2.298026 2.364219 4.567259 4.264736 15 C 5.198053 3.648234 3.765236 5.552016 5.096630 16 H 5.193378 4.028468 4.396546 6.048039 5.748533 17 H 5.499937 3.968880 4.035621 5.265059 4.652984 18 H 6.016118 4.297217 4.202301 6.330783 5.792663 19 C 3.974159 4.154109 4.673960 2.421925 2.719809 20 H 4.852408 4.639252 4.943510 2.598812 2.453338 21 H 3.617167 3.684169 4.328033 2.856454 3.042501 22 H 4.421866 5.017560 5.631652 3.242267 3.708435 11 12 13 14 15 11 O 0.000000 12 C 4.023080 0.000000 13 O 4.035993 1.210060 0.000000 14 O 5.044119 1.378040 2.270425 0.000000 15 C 5.872444 2.414916 2.710267 1.450637 0.000000 16 H 6.147368 2.610062 2.467329 2.105797 1.095279 17 H 5.561852 2.819486 2.992144 2.069344 1.094801 18 H 6.797646 3.247611 3.713662 2.003295 1.095201 19 C 1.453141 4.174401 3.893492 5.099581 5.580839 20 H 2.108885 4.646275 4.502697 5.332344 5.706874 21 H 2.068921 3.375057 2.916124 4.319182 4.680268 22 H 2.005273 5.029708 4.581474 6.054426 6.490806 16 17 18 19 20 16 H 0.000000 17 H 1.805596 0.000000 18 H 1.815924 1.812788 0.000000 19 C 5.768909 5.077842 6.579188 0.000000 20 H 6.039110 5.035456 6.635312 1.094775 0.000000 21 H 4.758140 4.235542 5.724473 1.096711 1.808498 22 H 6.556680 6.004699 7.525284 1.094971 1.815336 21 22 21 H 0.000000 22 H 1.814381 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3726413 0.6084043 0.5293526 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8667670342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000301 -0.000001 -0.000157 Rot= 1.000000 0.000019 0.000043 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215703161208 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=1.83D-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 0.000732200 0.000223544 -0.000617178 2 1 0.000087693 0.000051506 -0.000116641 3 6 -0.000152150 -0.000106518 -0.000162064 4 1 -0.000045109 -0.000000950 -0.000032406 5 6 -0.000461734 -0.000292266 0.000463160 6 1 -0.000087283 0.000028907 0.000034323 7 6 -0.000130221 -0.000858247 0.000655743 8 1 0.000024946 -0.000152587 0.000060139 9 6 0.001139820 0.000089879 0.000070723 10 8 0.002312158 0.000415908 0.000842997 11 8 0.000754868 -0.000418196 0.000128171 12 6 -0.000553655 -0.000006377 0.000060730 13 8 -0.001255644 0.001361514 -0.000734740 14 8 -0.000802219 -0.000536035 -0.000013968 15 6 -0.001162993 0.000323974 -0.001125478 16 1 -0.000045185 0.000083813 -0.000105585 17 1 -0.000164801 -0.000000984 -0.000112394 18 1 -0.000110757 0.000043706 -0.000125659 19 6 -0.000033754 -0.000206158 0.000638444 20 1 -0.000029787 0.000014098 0.000073325 21 1 0.000005013 0.000012815 0.000048780 22 1 -0.000021407 -0.000071346 0.000069580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312158 RMS 0.000544784 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 = 0.003372375 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.51664 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.289670 1.074638 0.791842 2 1 0 3.188120 1.261720 1.377845 3 6 0 1.629456 2.003153 0.088708 4 1 0 1.928109 3.049761 0.034173 5 6 0 0.424469 1.579383 -0.654170 6 1 0 0.523694 1.487378 -1.740821 7 6 0 -0.656006 1.188288 0.031156 8 1 0 -0.759977 1.366056 1.111636 9 6 0 1.804051 -0.336501 0.793701 10 8 0 1.198378 -0.944230 1.641685 11 8 0 2.132704 -0.887054 -0.425094 12 6 0 -1.709367 0.325468 -0.531921 13 8 0 -1.713941 -0.326213 -1.551533 14 8 0 -2.719476 0.245454 0.401985 15 6 0 -3.713984 -0.794200 0.215870 16 1 0 -4.008643 -0.867918 -0.836485 17 1 0 -3.286608 -1.737180 0.571822 18 1 0 -4.540826 -0.458357 0.850680 19 6 0 1.607487 -2.206745 -0.732132 20 1 0 1.615960 -2.847699 0.155395 21 1 0 0.589419 -2.077269 -1.118734 22 1 0 2.292418 -2.568772 -1.505922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088858 0.000000 3 C 1.338813 2.154306 0.000000 4 H 2.146137 2.567134 1.089751 0.000000 5 C 2.413440 3.444962 1.477647 2.212863 0.000000 6 H 3.115030 4.108062 2.199070 2.750278 1.095044 7 C 3.044432 4.073852 2.427066 3.184767 1.337929 8 H 3.080185 3.958437 2.676128 3.349865 2.136935 9 C 1.492361 2.193440 2.449791 3.472613 2.769510 10 O 2.447239 2.982432 3.359260 4.366757 3.498358 11 O 2.313830 2.996952 2.978346 3.968791 3.008962 12 C 4.278540 5.339396 3.787815 4.579680 2.478003 13 O 4.845894 5.927309 4.392566 5.213079 3.001558 14 O 5.092257 6.073285 4.701154 5.440540 3.574803 15 C 6.314124 7.294932 6.032719 6.829514 4.849501 16 H 6.789236 7.825089 6.394309 7.165981 5.067051 17 H 6.248968 7.180890 6.196060 7.099095 5.125888 18 H 7.000658 7.935564 6.686704 7.404100 5.574147 19 C 3.681759 4.356680 4.289231 5.321737 3.967414 20 H 4.030344 4.566552 4.851329 5.906959 4.655545 21 H 4.059023 4.912739 4.380574 5.422889 3.689733 22 H 4.307455 4.877609 4.887214 5.837168 4.628380 6 7 8 9 10 6 H 0.000000 7 C 2.149663 0.000000 8 H 3.130343 1.099931 0.000000 9 C 3.374856 2.993048 3.094192 0.000000 10 O 4.220103 3.252718 3.074659 1.206338 0.000000 11 O 3.155627 3.506011 3.975632 1.377165 2.268878 12 C 2.792496 1.473460 2.164589 3.813081 3.845995 13 O 2.886512 2.432662 3.296406 4.228061 4.365797 14 O 4.080704 2.298773 2.366219 4.577599 4.278058 15 C 5.195397 3.649056 3.767660 5.567054 5.117299 16 H 5.187227 4.027526 4.397688 6.060308 5.767167 17 H 5.501317 3.971240 4.037987 5.284500 4.678512 18 H 6.012581 4.298242 4.206115 6.346304 5.813796 19 C 3.979775 4.151175 4.665756 2.421698 2.719618 20 H 4.856086 4.633190 4.931045 2.597870 2.450842 21 H 3.619119 3.679292 4.318785 2.857099 3.045410 22 H 4.431244 5.017102 5.625976 3.241884 3.707222 11 12 13 14 15 11 O 0.000000 12 C 4.030277 0.000000 13 O 4.047232 1.210090 0.000000 14 O 5.050770 1.378007 2.270272 0.000000 15 C 5.882450 2.414817 2.709778 1.450712 0.000000 16 H 6.155140 2.608372 2.463817 2.106029 1.095313 17 H 5.575437 2.821428 2.995453 2.069135 1.094788 18 H 6.807891 3.247019 3.712057 2.003496 1.095191 19 C 1.453172 4.177763 3.903806 5.101187 5.586774 20 H 2.109056 4.647493 4.512176 5.331454 5.712164 21 H 2.068689 3.376671 2.925573 4.319307 4.684732 22 H 2.005461 5.033844 4.591521 6.056324 6.495425 16 17 18 19 20 16 H 0.000000 17 H 1.805624 0.000000 18 H 1.815898 1.812792 0.000000 19 C 5.774449 5.086546 6.585128 0.000000 20 H 6.044793 5.043990 6.640662 1.094805 0.000000 21 H 4.762811 4.242314 5.728777 1.096671 1.808523 22 H 6.560825 6.011165 7.529984 1.094964 1.815316 21 22 21 H 0.000000 22 H 1.814303 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3740050 0.6062822 0.5278642 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7036775137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215920843670 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=2.04D-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=4.40D-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 0.000688385 0.000217630 -0.000599995 2 1 0.000082502 0.000050132 -0.000112784 3 6 -0.000155064 -0.000102737 -0.000164122 4 1 -0.000043677 -0.000001122 -0.000032084 5 6 -0.000454760 -0.000275528 0.000441621 6 1 -0.000086682 0.000031473 0.000033336 7 6 -0.000116762 -0.000852660 0.000632476 8 1 0.000026541 -0.000152209 0.000057234 9 6 0.001095775 0.000086163 0.000068584 10 8 0.002279631 0.000383461 0.000828932 11 8 0.000693561 -0.000387359 0.000111840 12 6 -0.000534659 -0.000012616 0.000060017 13 8 -0.001234163 0.001344001 -0.000714314 14 8 -0.000760208 -0.000542295 0.000003005 15 6 -0.001147721 0.000348713 -0.001105208 16 1 -0.000044893 0.000087043 -0.000102841 17 1 -0.000165094 0.000001057 -0.000112564 18 1 -0.000107804 0.000047014 -0.000122695 19 6 0.000014217 -0.000220047 0.000637740 20 1 -0.000022857 0.000013984 0.000073838 21 1 0.000008237 0.000005410 0.000047522 22 1 -0.000014505 -0.000069507 0.000070462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279631 RMS 0.000532786 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 = 0.003539703 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.69383 # 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 2.294040 1.075978 0.788034 2 1 0 3.194848 1.265611 1.369630 3 6 0 1.628392 2.002567 0.087594 4 1 0 1.924811 3.049852 0.031690 5 6 0 0.421547 1.577652 -0.651388 6 1 0 0.517132 1.489884 -1.738831 7 6 0 -0.656727 1.182778 0.035204 8 1 0 -0.757912 1.354466 1.116846 9 6 0 1.811067 -0.335913 0.794092 10 8 0 1.209364 -0.942479 1.645754 11 8 0 2.135958 -0.888859 -0.424608 12 6 0 -1.712791 0.325455 -0.531409 13 8 0 -1.719908 -0.319801 -1.555118 14 8 0 -2.723046 0.242856 0.402067 15 6 0 -3.721422 -0.791871 0.208767 16 1 0 -4.012424 -0.861137 -0.844944 17 1 0 -3.299219 -1.737660 0.563395 18 1 0 -4.549320 -0.454626 0.841437 19 6 0 1.607713 -2.208219 -0.727991 20 1 0 1.614411 -2.846808 0.161292 21 1 0 0.590093 -2.077126 -1.115110 22 1 0 2.291756 -2.574211 -1.500693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088885 0.000000 3 C 1.338758 2.154183 0.000000 4 H 2.145826 2.566437 1.089860 0.000000 5 C 2.414507 3.445734 1.477539 2.212187 0.000000 6 H 3.116692 4.108892 2.198538 2.747690 1.095159 7 C 3.047160 4.077031 2.428285 3.185956 1.337911 8 H 3.082220 3.961831 2.678402 3.353938 2.137191 9 C 1.492225 2.193393 2.449694 3.472406 2.771625 10 O 2.446706 2.982290 3.358086 4.365292 3.499796 11 O 2.314320 2.997045 2.979987 3.970673 3.012360 12 C 4.284730 5.346285 3.789377 4.579473 2.477457 13 O 4.852869 5.934856 4.393519 5.211190 3.000481 14 O 5.100413 6.083065 4.704305 5.442332 3.574900 15 C 6.325361 7.308599 6.036893 6.831555 4.849608 16 H 6.796360 7.834039 6.394469 7.163454 5.064114 17 H 6.265107 7.200178 6.204598 7.105876 5.129433 18 H 7.012644 7.950493 6.691054 7.406175 5.573885 19 C 3.681755 4.357350 4.289094 5.322121 3.968081 20 H 4.030254 4.568353 4.849955 5.906246 4.653946 21 H 4.058011 4.912491 4.378180 5.420565 3.687932 22 H 4.308381 4.878376 4.889745 5.840627 4.632166 6 7 8 9 10 6 H 0.000000 7 C 2.149293 0.000000 8 H 3.130330 1.099847 0.000000 9 C 3.379867 2.995386 3.092119 0.000000 10 O 4.225043 3.254671 3.070158 1.206357 0.000000 11 O 3.163258 3.507449 3.972791 1.377147 2.268887 12 C 2.790399 1.473542 2.165041 3.822556 3.858327 13 O 2.883238 2.432534 3.296664 4.241088 4.383371 14 O 4.078882 2.299504 2.368193 4.587683 4.291343 15 C 5.192773 3.649893 3.770114 5.582019 5.138119 16 H 5.181044 4.026531 4.398791 6.072507 5.785954 17 H 5.502893 3.973753 4.040519 5.304068 4.704374 18 H 6.008980 4.299231 4.209922 6.361670 5.835012 19 C 3.985866 4.148375 4.657501 2.421490 2.719456 20 H 4.860184 4.627259 4.918505 2.596863 2.448297 21 H 3.621866 3.674882 4.309822 2.857910 3.048490 22 H 4.441043 5.016721 5.620184 3.241461 3.705974 11 12 13 14 15 11 O 0.000000 12 C 4.037182 0.000000 13 O 4.058274 1.210119 0.000000 14 O 5.057084 1.377974 2.270119 0.000000 15 C 5.892323 2.414720 2.709280 1.450786 0.000000 16 H 6.162796 2.606648 2.460288 2.106260 1.095348 17 H 5.589076 2.823436 2.998774 2.068924 1.094775 18 H 6.817945 3.246402 3.710421 2.003698 1.095180 19 C 1.453201 4.181375 3.914501 5.102967 5.593142 20 H 2.109230 4.649017 4.522113 5.330809 5.718053 21 H 2.068446 3.378813 2.935627 4.319842 4.689743 22 H 2.005652 5.038251 4.602040 6.058432 6.500561 16 17 18 19 20 16 H 0.000000 17 H 1.805650 0.000000 18 H 1.815872 1.812797 0.000000 19 C 5.780505 5.095791 6.591452 0.000000 20 H 6.051171 5.053282 6.646556 1.094836 0.000000 21 H 4.768100 4.249631 5.733598 1.096629 1.808546 22 H 6.565615 6.018246 7.535153 1.094958 1.815295 21 22 21 H 0.000000 22 H 1.814228 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3753333 0.6041768 0.5263857 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5408617790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216134001699 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=1.16D-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 0.000647064 0.000211921 -0.000582720 2 1 0.000077601 0.000048828 -0.000108992 3 6 -0.000158074 -0.000099175 -0.000165085 4 1 -0.000042400 -0.000001264 -0.000031645 5 6 -0.000447841 -0.000260197 0.000421343 6 1 -0.000085997 0.000033786 0.000032477 7 6 -0.000104333 -0.000847246 0.000609232 8 1 0.000027950 -0.000151783 0.000054312 9 6 0.001054220 0.000082577 0.000066684 10 8 0.002247222 0.000353220 0.000814230 11 8 0.000637106 -0.000358611 0.000097132 12 6 -0.000517019 -0.000018395 0.000058219 13 8 -0.001214329 0.001327173 -0.000695565 14 8 -0.000721088 -0.000547206 0.000017448 15 6 -0.001131758 0.000371687 -0.001083470 16 1 -0.000044702 0.000089947 -0.000099953 17 1 -0.000165040 0.000003108 -0.000112580 18 1 -0.000104781 0.000050026 -0.000119467 19 6 0.000059289 -0.000233002 0.000636589 20 1 -0.000016274 0.000013797 0.000074190 21 1 0.000011260 -0.000001498 0.000046463 22 1 -0.000008076 -0.000067694 0.000071156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247222 RMS 0.000521462 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 = 0.003713959 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 11.87102 # 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 2.298232 1.077312 0.784261 2 1 0 3.201321 1.269481 1.361527 3 6 0 1.627288 2.001990 0.086457 4 1 0 1.921538 3.049926 0.029195 5 6 0 0.418614 1.575984 -0.648679 6 1 0 0.510499 1.492617 -1.736899 7 6 0 -0.657387 1.177190 0.039182 8 1 0 -0.755703 1.342674 1.121972 9 6 0 1.817960 -0.335335 0.794475 10 8 0 1.220412 -0.940839 1.649835 11 8 0 2.139010 -0.890566 -0.424182 12 6 0 -1.716173 0.325406 -0.530897 13 8 0 -1.725903 -0.313341 -1.558692 14 8 0 -2.726499 0.240188 0.402218 15 6 0 -3.728908 -0.789347 0.201666 16 1 0 -4.016286 -0.854000 -0.853369 17 1 0 -3.312062 -1.738044 0.554819 18 1 0 -4.557755 -0.450593 0.832266 19 6 0 1.608233 -2.209804 -0.723776 20 1 0 1.613339 -2.845910 0.167334 21 1 0 0.591039 -2.077506 -1.111483 22 1 0 2.291551 -2.579609 -1.495294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088914 0.000000 3 C 1.338703 2.154054 0.000000 4 H 2.145514 2.565723 1.089969 0.000000 5 C 2.415565 3.446495 1.477430 2.211516 0.000000 6 H 3.118447 4.109812 2.198023 2.745056 1.095270 7 C 3.049721 4.080041 2.429459 3.187177 1.337896 8 H 3.083989 3.964944 2.680604 3.358049 2.137442 9 C 1.492092 2.193324 2.449640 3.472229 2.773807 10 O 2.446191 2.982052 3.357074 4.363973 3.501492 11 O 2.314785 2.997176 2.981525 3.972445 3.015630 12 C 4.290740 5.352971 3.790883 4.579264 2.476920 13 O 4.859733 5.942267 4.394447 5.209297 2.999437 14 O 5.108293 6.092517 4.707347 5.444082 3.574978 15 C 6.336423 7.322030 6.041000 6.833543 4.849723 16 H 6.803303 7.842754 6.394520 7.160818 5.061132 17 H 6.281263 7.219427 6.213243 7.112770 5.133139 18 H 7.024340 7.965051 6.695234 7.408090 5.573550 19 C 3.681766 4.357962 4.289061 5.322582 3.969007 20 H 4.030055 4.569926 4.848594 5.905502 4.652568 21 H 4.057244 4.912400 4.376204 5.418665 3.686720 22 H 4.309232 4.878995 4.892262 5.844026 4.636118 6 7 8 9 10 6 H 0.000000 7 C 2.148934 0.000000 8 H 3.130319 1.099766 0.000000 9 C 3.385073 2.997589 3.089775 0.000000 10 O 4.230326 3.256744 3.065633 1.206375 0.000000 11 O 3.170936 3.508583 3.969549 1.377127 2.268898 12 C 2.788349 1.473620 2.165482 3.831878 3.870724 13 O 2.880059 2.432408 3.296912 4.254039 4.401043 14 O 4.077077 2.300216 2.370138 4.597521 4.304589 15 C 5.190180 3.650742 3.772589 5.596901 5.159062 16 H 5.174845 4.025492 4.399858 6.084639 5.804876 17 H 5.504644 3.976401 4.043198 5.323734 4.730530 18 H 6.005321 4.300178 4.213708 6.376869 5.856277 19 C 3.992412 4.145704 4.649201 2.421302 2.719320 20 H 4.864686 4.621466 4.905907 2.595796 2.445709 21 H 3.625384 3.670918 4.301124 2.858876 3.051721 22 H 4.451240 5.016411 5.614280 3.241001 3.704691 11 12 13 14 15 11 O 0.000000 12 C 4.043812 0.000000 13 O 4.069135 1.210146 0.000000 14 O 5.063074 1.377942 2.269968 0.000000 15 C 5.902067 2.414627 2.708776 1.450858 0.000000 16 H 6.170349 2.604900 2.456755 2.106489 1.095383 17 H 5.602753 2.825502 3.002100 2.068712 1.094762 18 H 6.827804 3.245763 3.708760 2.003901 1.095170 19 C 1.453227 4.185231 3.925573 5.104921 5.599930 20 H 2.109406 4.650851 4.532506 5.330418 5.724529 21 H 2.068193 3.381463 2.946268 4.320770 4.695281 22 H 2.005845 5.042918 4.613017 6.060745 6.506200 16 17 18 19 20 16 H 0.000000 17 H 1.805674 0.000000 18 H 1.815844 1.812804 0.000000 19 C 5.787073 5.105551 6.598143 0.000000 20 H 6.058236 5.063307 6.652975 1.094867 0.000000 21 H 4.773996 4.257463 5.738910 1.096587 1.808567 22 H 6.571042 6.025916 7.540771 1.094952 1.815274 21 22 21 H 0.000000 22 H 1.814155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3766265 0.6020880 0.5249174 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3783371880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216342876465 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=2.46D-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 0.000608086 0.000206403 -0.000565433 2 1 0.000072972 0.000047589 -0.000105274 3 6 -0.000161152 -0.000095865 -0.000165100 4 1 -0.000041262 -0.000001383 -0.000031106 5 6 -0.000441004 -0.000246171 0.000402222 6 1 -0.000085240 0.000035856 0.000031729 7 6 -0.000092924 -0.000841901 0.000586052 8 1 0.000029181 -0.000151294 0.000051380 9 6 0.001015019 0.000079098 0.000065017 10 8 0.002214927 0.000325050 0.000798998 11 8 0.000585296 -0.000331963 0.000084026 12 6 -0.000500651 -0.000023689 0.000055465 13 8 -0.001195967 0.001311024 -0.000678315 14 8 -0.000684677 -0.000550866 0.000029583 15 6 -0.001115178 0.000392922 -0.001060457 16 1 -0.000044595 0.000092541 -0.000096948 17 1 -0.000164664 0.000005153 -0.000112450 18 1 -0.000101706 0.000052746 -0.000116011 19 6 0.000101576 -0.000244985 0.000634983 20 1 -0.000010031 0.000013545 0.000074385 21 1 0.000014097 -0.000007914 0.000045589 22 1 -0.000002103 -0.000065896 0.000071666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214927 RMS 0.000510745 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 = 0.003892677 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.04821 # 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 2.302251 1.078640 0.780527 2 1 0 3.207542 1.273331 1.353543 3 6 0 1.626143 2.001420 0.085303 4 1 0 1.918285 3.049984 0.026699 5 6 0 0.415672 1.574374 -0.646043 6 1 0 0.503804 1.495564 -1.735020 7 6 0 -0.657989 1.171525 0.043084 8 1 0 -0.753362 1.330689 1.127004 9 6 0 1.824736 -0.334766 0.794852 10 8 0 1.231515 -0.939307 1.653923 11 8 0 2.141871 -0.892177 -0.423812 12 6 0 -1.719515 0.325323 -0.530394 13 8 0 -1.731928 -0.306833 -1.562257 14 8 0 -2.729839 0.237454 0.402431 15 6 0 -3.736433 -0.786635 0.194582 16 1 0 -4.020235 -0.846524 -0.861739 17 1 0 -3.325106 -1.738326 0.546105 18 1 0 -4.566115 -0.446272 0.823195 19 6 0 1.609040 -2.211497 -0.719490 20 1 0 1.612737 -2.845013 0.173510 21 1 0 0.592246 -2.078390 -1.107846 22 1 0 2.291788 -2.584961 -1.489741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 C 1.338649 2.153919 0.000000 4 H 2.145201 2.564995 1.090077 0.000000 5 C 2.416616 3.447247 1.477320 2.210848 0.000000 6 H 3.120291 4.110817 2.197525 2.742377 1.095377 7 C 3.052126 4.082891 2.430590 3.188427 1.337883 8 H 3.085506 3.967792 2.682735 3.362193 2.137690 9 C 1.491959 2.193232 2.449625 3.472081 2.776050 10 O 2.445691 2.981725 3.356215 4.362793 3.503432 11 O 2.315227 2.997345 2.982965 3.974115 3.018779 12 C 4.296580 5.359462 3.792336 4.579052 2.476394 13 O 4.866495 5.949553 4.395354 5.207404 2.998430 14 O 5.115905 6.101652 4.710279 5.445783 3.575038 15 C 6.347306 7.335220 6.045033 6.835471 4.849845 16 H 6.810075 7.851243 6.394471 7.158080 5.058117 17 H 6.297412 7.238614 6.221970 7.119750 5.136986 18 H 7.035740 7.979227 6.699235 7.409835 5.573139 19 C 3.681792 4.358521 4.289132 5.323121 3.970182 20 H 4.029757 4.571284 4.847254 5.904735 4.651410 21 H 4.056711 4.912459 4.374631 5.417176 3.686072 22 H 4.310011 4.879477 4.894766 5.847367 4.640228 6 7 8 9 10 6 H 0.000000 7 C 2.148585 0.000000 8 H 3.130309 1.099687 0.000000 9 C 3.390461 2.999665 3.087176 0.000000 10 O 4.235929 3.258933 3.061089 1.206393 0.000000 11 O 3.178654 3.509427 3.965922 1.377107 2.268910 12 C 2.786348 1.473694 2.165914 3.841055 3.883183 13 O 2.876974 2.432285 3.297150 4.266919 4.418804 14 O 4.075289 2.300909 2.372052 4.607123 4.317792 15 C 5.187620 3.651597 3.775075 5.611694 5.180106 16 H 5.168648 4.024416 4.400888 6.096709 5.823919 17 H 5.506553 3.979168 4.046006 5.343475 4.756941 18 H 6.001605 4.301080 4.217461 6.391887 5.877560 19 C 3.999394 4.143160 4.640858 2.421131 2.719206 20 H 4.869582 4.615819 4.893267 2.594676 2.443085 21 H 3.629644 3.667380 4.292673 2.859985 3.055085 22 H 4.461809 5.016167 5.608263 3.240506 3.703374 11 12 13 14 15 11 O 0.000000 12 C 4.050181 0.000000 13 O 4.079829 1.210172 0.000000 14 O 5.068758 1.377911 2.269818 0.000000 15 C 5.911684 2.414539 2.708271 1.450928 0.000000 16 H 6.177816 2.603138 2.453230 2.106717 1.095419 17 H 5.616453 2.827617 3.005424 2.068500 1.094748 18 H 6.837466 3.245103 3.707080 2.004104 1.095159 19 C 1.453251 4.189330 3.937012 5.107048 5.607124 20 H 2.109583 4.653001 4.543350 5.330289 5.731578 21 H 2.067931 3.384601 2.957480 4.322074 4.701320 22 H 2.006040 5.047836 4.624437 6.063257 6.512324 16 17 18 19 20 16 H 0.000000 17 H 1.805696 0.000000 18 H 1.815816 1.812812 0.000000 19 C 5.794145 5.115800 6.605182 0.000000 20 H 6.065977 5.074040 6.659900 1.094899 0.000000 21 H 4.780486 4.265776 5.744687 1.096543 1.808587 22 H 6.577095 6.034149 7.546821 1.094946 1.815252 21 22 21 H 0.000000 22 H 1.814084 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3778849 0.6000159 0.5234591 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2161127972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216547682479 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 0.000571311 0.000201046 -0.000548207 2 1 0.000068598 0.000046411 -0.000101634 3 6 -0.000164271 -0.000092818 -0.000164299 4 1 -0.000040249 -0.000001485 -0.000030483 5 6 -0.000434264 -0.000233364 0.000384161 6 1 -0.000084417 0.000037695 0.000031081 7 6 -0.000082514 -0.000836529 0.000562968 8 1 0.000030239 -0.000150731 0.000048446 9 6 0.000978039 0.000075703 0.000063573 10 8 0.002182733 0.000298829 0.000783338 11 8 0.000537908 -0.000307391 0.000072475 12 6 -0.000485478 -0.000028485 0.000051873 13 8 -0.001178908 0.001295540 -0.000662394 14 8 -0.000650801 -0.000553371 0.000039625 15 6 -0.001098051 0.000412445 -0.001036357 16 1 -0.000044560 0.000094842 -0.000093851 17 1 -0.000163988 0.000007177 -0.000112181 18 1 -0.000098598 0.000055179 -0.000112362 19 6 0.000141195 -0.000255971 0.000632917 20 1 -0.000004119 0.000013236 0.000074430 21 1 0.000016761 -0.000013851 0.000044885 22 1 0.000003433 -0.000064107 0.000071996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182733 RMS 0.000500570 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 = 0.004073886 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.22540 # 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 2.306101 1.079960 0.776837 2 1 0 3.213517 1.277161 1.345686 3 6 0 1.624957 2.000856 0.084137 4 1 0 1.915045 3.050028 0.024209 5 6 0 0.412724 1.572820 -0.643477 6 1 0 0.497054 1.498712 -1.733189 7 6 0 -0.658538 1.165788 0.046904 8 1 0 -0.750898 1.318522 1.131932 9 6 0 1.831396 -0.334207 0.795223 10 8 0 1.242664 -0.937878 1.658011 11 8 0 2.144553 -0.893699 -0.423492 12 6 0 -1.722820 0.325208 -0.529905 13 8 0 -1.737985 -0.300280 -1.565816 14 8 0 -2.733072 0.234661 0.402697 15 6 0 -3.743987 -0.783742 0.187529 16 1 0 -4.024273 -0.838726 -0.870033 17 1 0 -3.338326 -1.738502 0.537266 18 1 0 -4.574387 -0.441678 0.814251 19 6 0 1.610126 -2.213295 -0.715138 20 1 0 1.612600 -2.844123 0.179806 21 1 0 0.593703 -2.079760 -1.104191 22 1 0 2.292451 -2.590264 -1.484049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088982 0.000000 3 C 1.338595 2.153778 0.000000 4 H 2.144887 2.564252 1.090185 0.000000 5 C 2.417660 3.447989 1.477209 2.210184 0.000000 6 H 3.122217 4.111901 2.197041 2.739658 1.095480 7 C 3.054382 4.085590 2.431681 3.189703 1.337872 8 H 3.086785 3.970389 2.684798 3.366365 2.137933 9 C 1.491829 2.193120 2.449649 3.471960 2.778353 10 O 2.445207 2.981310 3.355501 4.361743 3.505603 11 O 2.315647 2.997551 2.984312 3.975688 3.021811 12 C 4.302259 5.365770 3.793739 4.578837 2.475880 13 O 4.873163 5.956722 4.396243 5.205513 2.997459 14 O 5.123258 6.110479 4.713103 5.447434 3.575077 15 C 6.358005 7.348164 6.048986 6.837331 4.849969 16 H 6.816683 7.859516 6.394331 7.155248 5.055079 17 H 6.313532 7.257715 6.230755 7.126791 5.140951 18 H 7.046835 7.993014 6.703051 7.411403 5.572651 19 C 3.681834 4.359030 4.289304 5.323737 3.971596 20 H 4.029370 4.572439 4.845939 5.903956 4.650471 21 H 4.056403 4.912661 4.373446 5.416082 3.685967 22 H 4.310724 4.879830 4.897258 5.850655 4.644481 6 7 8 9 10 6 H 0.000000 7 C 2.148246 0.000000 8 H 3.130299 1.099611 0.000000 9 C 3.396017 3.001623 3.084336 0.000000 10 O 4.241833 3.261234 3.056532 1.206411 0.000000 11 O 3.186408 3.509996 3.961931 1.377086 2.268923 12 C 2.784393 1.473764 2.166336 3.850097 3.895698 13 O 2.873984 2.432165 3.297379 4.279736 4.436650 14 O 4.073518 2.301581 2.373932 4.616498 4.330951 15 C 5.185092 3.652456 3.777564 5.626390 5.201227 16 H 5.162466 4.023310 4.401882 6.108722 5.843069 17 H 5.508599 3.982037 4.048927 5.363265 4.783570 18 H 5.997839 4.301934 4.221172 6.406712 5.898832 19 C 4.006789 4.140742 4.632476 2.420976 2.719109 20 H 4.874855 4.610327 4.880602 2.593508 2.440432 21 H 3.634617 3.664247 4.284450 2.861225 3.058562 22 H 4.472723 5.015982 5.602137 3.239976 3.702023 11 12 13 14 15 11 O 0.000000 12 C 4.056308 0.000000 13 O 4.090373 1.210197 0.000000 14 O 5.074151 1.377880 2.269670 0.000000 15 C 5.921177 2.414455 2.707767 1.450996 0.000000 16 H 6.185211 2.601367 2.449725 2.106941 1.095455 17 H 5.630161 2.829772 3.008742 2.068288 1.094735 18 H 6.846932 3.244426 3.705386 2.004308 1.095149 19 C 1.453273 4.193667 3.948813 5.109346 5.614709 20 H 2.109762 4.655467 4.554641 5.330427 5.739185 21 H 2.067661 3.388208 2.969245 4.323735 4.707840 22 H 2.006237 5.052996 4.636284 6.065962 6.518917 16 17 18 19 20 16 H 0.000000 17 H 1.805716 0.000000 18 H 1.815787 1.812821 0.000000 19 C 5.801714 5.126512 6.612553 0.000000 20 H 6.074382 5.085454 6.667313 1.094932 0.000000 21 H 4.787557 4.274540 5.750903 1.096499 1.808604 22 H 6.583761 6.042919 7.553282 1.094941 1.815229 21 22 21 H 0.000000 22 H 1.814015 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3791091 0.5979601 0.5220106 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0541900851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216748609534 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.24D-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=1.85D-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 0.000536606 0.000195835 -0.000531097 2 1 0.000064464 0.000045292 -0.000098078 3 6 -0.000167397 -0.000090056 -0.000162805 4 1 -0.000039346 -0.000001576 -0.000029790 5 6 -0.000427629 -0.000221694 0.000367079 6 1 -0.000083536 0.000039309 0.000030518 7 6 -0.000073081 -0.000831040 0.000540011 8 1 0.000031131 -0.000150085 0.000045517 9 6 0.000943137 0.000072374 0.000062347 10 8 0.002150627 0.000274440 0.000767339 11 8 0.000494708 -0.000284843 0.000062419 12 6 -0.000471425 -0.000032774 0.000047554 13 8 -0.001162998 0.001280700 -0.000647637 14 8 -0.000619283 -0.000554814 0.000047780 15 6 -0.001080450 0.000430291 -0.001011347 16 1 -0.000044581 0.000096868 -0.000090684 17 1 -0.000163034 0.000009168 -0.000111780 18 1 -0.000095471 0.000057330 -0.000108553 19 6 0.000178265 -0.000265955 0.000630390 20 1 0.000001473 0.000012875 0.000074332 21 1 0.000019264 -0.000019323 0.000044334 22 1 0.000008553 -0.000062322 0.000072153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150627 RMS 0.000490879 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 = 0.004255629 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.40259 # 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 2.309786 1.081274 0.773196 2 1 0 3.219251 1.280972 1.337959 3 6 0 1.623728 2.000297 0.082965 4 1 0 1.911813 3.050057 0.021732 5 6 0 0.409769 1.571316 -0.640979 6 1 0 0.490257 1.502049 -1.731401 7 6 0 -0.659037 1.159980 0.050637 8 1 0 -0.748321 1.306181 1.136748 9 6 0 1.837946 -0.333659 0.795591 10 8 0 1.253852 -0.936548 1.662095 11 8 0 2.147068 -0.895137 -0.423216 12 6 0 -1.726093 0.325063 -0.529437 13 8 0 -1.744075 -0.293681 -1.569372 14 8 0 -2.736203 0.231813 0.403009 15 6 0 -3.751561 -0.780674 0.180521 16 1 0 -4.028404 -0.830622 -0.878234 17 1 0 -3.351697 -1.738569 0.528313 18 1 0 -4.582555 -0.436827 0.805458 19 6 0 1.611485 -2.215193 -0.710725 20 1 0 1.612917 -2.843247 0.186211 21 1 0 0.595400 -2.081594 -1.100509 22 1 0 2.293524 -2.595512 -1.478232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089020 0.000000 3 C 1.338543 2.153632 0.000000 4 H 2.144572 2.563495 1.090293 0.000000 5 C 2.418697 3.448722 1.477097 2.209525 0.000000 6 H 3.124219 4.113059 2.196573 2.736901 1.095580 7 C 3.056500 4.088148 2.432734 3.191003 1.337863 8 H 3.087842 3.972751 2.686796 3.370561 2.138173 9 C 1.491700 2.192988 2.449708 3.471865 2.780710 10 O 2.444738 2.980814 3.354924 4.360817 3.507992 11 O 2.316048 2.997793 2.985572 3.977170 3.024734 12 C 4.307786 5.371904 3.795095 4.578618 2.475377 13 O 4.879744 5.963783 4.397118 5.203625 2.996526 14 O 5.130363 6.119011 4.715820 5.449030 3.575097 15 C 6.368519 7.360860 6.052855 6.839117 4.850091 16 H 6.823138 7.867581 6.394107 7.152328 5.052027 17 H 6.329602 7.276710 6.239576 7.133870 5.145018 18 H 7.057623 8.006408 6.706678 7.412787 5.572084 19 C 3.681894 4.359494 4.289575 5.324430 3.973240 20 H 4.028901 4.573403 4.844656 5.903171 4.649750 21 H 4.056306 4.913000 4.372631 5.415368 3.686377 22 H 4.311374 4.880064 4.899736 5.853892 4.648868 6 7 8 9 10 6 H 0.000000 7 C 2.147917 0.000000 8 H 3.130291 1.099538 0.000000 9 C 3.401731 3.003470 3.081272 0.000000 10 O 4.248017 3.263644 3.051970 1.206429 0.000000 11 O 3.194194 3.510309 3.957596 1.377063 2.268936 12 C 2.782485 1.473832 2.166748 3.859013 3.908266 13 O 2.871087 2.432049 3.297600 4.292496 4.454573 14 O 4.071763 2.302233 2.375776 4.625658 4.344065 15 C 5.182595 3.653315 3.780050 5.640986 5.222405 16 H 5.156312 4.022180 4.402842 6.120680 5.862313 17 H 5.510765 3.984994 4.051945 5.383085 4.810382 18 H 5.994024 4.302737 4.224829 6.421338 5.920068 19 C 4.014577 4.138446 4.624059 2.420836 2.719028 20 H 4.880492 4.604995 4.867927 2.592299 2.437757 21 H 3.640272 3.661496 4.276438 2.862585 3.062135 22 H 4.483957 5.015852 5.595904 3.239414 3.700639 11 12 13 14 15 11 O 0.000000 12 C 4.062209 0.000000 13 O 4.100782 1.210220 0.000000 14 O 5.079271 1.377851 2.269526 0.000000 15 C 5.930550 2.414377 2.707266 1.451063 0.000000 16 H 6.192549 2.599597 2.446250 2.107163 1.095491 17 H 5.643864 2.831961 3.012048 2.068077 1.094721 18 H 6.856203 3.243732 3.703684 2.004511 1.095139 19 C 1.453293 4.198237 3.960968 5.111814 5.622671 20 H 2.109941 4.658254 4.566372 5.330839 5.747335 21 H 2.067385 3.392263 2.981545 4.325736 4.714817 22 H 2.006435 5.058388 4.648541 6.068854 6.525960 16 17 18 19 20 16 H 0.000000 17 H 1.805734 0.000000 18 H 1.815758 1.812831 0.000000 19 C 5.809772 5.137661 6.620237 0.000000 20 H 6.083437 5.097523 6.675193 1.094965 0.000000 21 H 4.795195 4.283725 5.757533 1.096453 1.808620 22 H 6.591025 6.052197 7.560134 1.094936 1.815205 21 22 21 H 0.000000 22 H 1.813949 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3802997 0.5959203 0.5205718 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8925643269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216945824793 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-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 0.000503850 0.000190741 -0.000514161 2 1 0.000060555 0.000044227 -0.000094609 3 6 -0.000170504 -0.000087581 -0.000160725 4 1 -0.000038541 -0.000001659 -0.000029041 5 6 -0.000421098 -0.000211094 0.000350894 6 1 -0.000082601 0.000040705 0.000030030 7 6 -0.000064591 -0.000825350 0.000517219 8 1 0.000031863 -0.000149344 0.000042601 9 6 0.000910185 0.000069100 0.000061326 10 8 0.002118590 0.000251775 0.000751085 11 8 0.000455449 -0.000264252 0.000053786 12 6 -0.000458415 -0.000036559 0.000042614 13 8 -0.001148091 0.001266475 -0.000633892 14 8 -0.000589962 -0.000555285 0.000054236 15 6 -0.001062437 0.000446497 -0.000985592 16 1 -0.000044648 0.000098635 -0.000087465 17 1 -0.000161826 0.000011116 -0.000111256 18 1 -0.000092340 0.000059206 -0.000104614 19 6 0.000212913 -0.000274940 0.000627404 20 1 0.000006754 0.000012470 0.000074098 21 1 0.000021617 -0.000024346 0.000043920 22 1 0.000013278 -0.000060537 0.000072143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118590 RMS 0.000481616 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 = 0.004436847 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.57978 # 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 2.313310 1.082579 0.769606 2 1 0 3.224748 1.284764 1.330367 3 6 0 1.622457 1.999741 0.081790 4 1 0 1.908585 3.050073 0.019277 5 6 0 0.406810 1.569857 -0.638549 6 1 0 0.483422 1.505562 -1.729651 7 6 0 -0.659490 1.154106 0.054278 8 1 0 -0.745643 1.293677 1.141441 9 6 0 1.844389 -0.333121 0.795955 10 8 0 1.265073 -0.935313 1.666170 11 8 0 2.149429 -0.896496 -0.422977 12 6 0 -1.729335 0.324891 -0.528993 13 8 0 -1.750200 -0.287035 -1.572926 14 8 0 -2.739237 0.228915 0.403359 15 6 0 -3.759147 -0.777439 0.173570 16 1 0 -4.032630 -0.822229 -0.886326 17 1 0 -3.365193 -1.738524 0.519257 18 1 0 -4.590611 -0.431736 0.796837 19 6 0 1.613109 -2.217188 -0.706255 20 1 0 1.613681 -2.842391 0.192713 21 1 0 0.597326 -2.083872 -1.096793 22 1 0 2.294989 -2.600700 -1.472305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089060 0.000000 3 C 1.338490 2.153480 0.000000 4 H 2.144255 2.562725 1.090401 0.000000 5 C 2.419728 3.449447 1.476985 2.208869 0.000000 6 H 3.126291 4.114284 2.196118 2.734110 1.095677 7 C 3.058489 4.090572 2.433750 3.192323 1.337855 8 H 3.088692 3.974893 2.688733 3.374775 2.138408 9 C 1.491571 2.192837 2.449802 3.471793 2.783121 10 O 2.444282 2.980240 3.354478 4.360007 3.510587 11 O 2.316430 2.998070 2.986751 3.978568 3.027555 12 C 4.313169 5.377873 3.796404 4.578392 2.474886 13 O 4.886247 5.970742 4.397981 5.201741 2.995630 14 O 5.137228 6.127257 4.718432 5.450569 3.575096 15 C 6.378845 7.373307 6.056634 6.840822 4.850210 16 H 6.829448 7.875448 6.393807 7.149326 5.048970 17 H 6.345604 7.295580 6.248412 7.140965 5.149166 18 H 7.068099 8.019405 6.710111 7.413983 5.571439 19 C 3.681970 4.359916 4.289941 5.325198 3.975104 20 H 4.028359 4.574188 4.843410 5.902388 4.649244 21 H 4.056410 4.913467 4.372167 5.415017 3.687278 22 H 4.311965 4.880189 4.902200 5.857078 4.653377 6 7 8 9 10 6 H 0.000000 7 C 2.147597 0.000000 8 H 3.130282 1.099467 0.000000 9 C 3.407591 3.005219 3.078002 0.000000 10 O 4.254462 3.266161 3.047411 1.206448 0.000000 11 O 3.202009 3.510380 3.952937 1.377040 2.268949 12 C 2.780622 1.473896 2.167152 3.867812 3.920884 13 O 2.868280 2.431939 3.297813 4.305205 4.472569 14 O 4.070023 2.302864 2.377583 4.634614 4.357134 15 C 5.180129 3.654172 3.782526 5.655475 5.243621 16 H 5.150197 4.021033 4.403769 6.132589 5.881639 17 H 5.513032 3.988025 4.055046 5.402913 4.837347 18 H 5.990165 4.303487 4.228425 6.435756 5.941243 19 C 4.022735 4.136271 4.615611 2.420709 2.718957 20 H 4.886478 4.599832 4.855260 2.591055 2.435066 21 H 3.646576 3.659105 4.268618 2.864052 3.065785 22 H 4.495485 5.015772 5.589569 3.238821 3.699225 11 12 13 14 15 11 O 0.000000 12 C 4.067904 0.000000 13 O 4.111074 1.210241 0.000000 14 O 5.084136 1.377822 2.269383 0.000000 15 C 5.939808 2.414304 2.706772 1.451127 0.000000 16 H 6.199844 2.597833 2.442814 2.107381 1.095526 17 H 5.657551 2.834174 3.015336 2.067866 1.094707 18 H 6.865282 3.243025 3.701980 2.004712 1.095128 19 C 1.453311 4.203037 3.973469 5.114448 5.630995 20 H 2.110121 4.661361 4.578539 5.331528 5.756012 21 H 2.067103 3.396747 2.994361 4.328059 4.722229 22 H 2.006636 5.064001 4.661193 6.071925 6.533433 16 17 18 19 20 16 H 0.000000 17 H 1.805750 0.000000 18 H 1.815728 1.812842 0.000000 19 C 5.818308 5.149223 6.628218 0.000000 20 H 6.093128 5.110220 6.683522 1.094999 0.000000 21 H 4.803387 4.293302 5.764554 1.096408 1.808634 22 H 6.598871 6.061958 7.567358 1.094931 1.815181 21 22 21 H 0.000000 22 H 1.813886 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3814577 0.5938960 0.5191424 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7312252663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217139474775 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=5.99D-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 0.000472929 0.000185754 -0.000497436 2 1 0.000056857 0.000043210 -0.000091230 3 6 -0.000173560 -0.000085404 -0.000158156 4 1 -0.000037820 -0.000001739 -0.000028248 5 6 -0.000414664 -0.000201497 0.000335532 6 1 -0.000081616 0.000041891 0.000029605 7 6 -0.000057020 -0.000819392 0.000494620 8 1 0.000032441 -0.000148499 0.000039705 9 6 0.000879049 0.000065872 0.000060499 10 8 0.002086601 0.000230728 0.000734650 11 8 0.000419880 -0.000245531 0.000046495 12 6 -0.000446371 -0.000039836 0.000037153 13 8 -0.001134052 0.001252831 -0.000621016 14 8 -0.000562678 -0.000554871 0.000059175 15 6 -0.001044074 0.000461105 -0.000959244 16 1 -0.000044747 0.000100158 -0.000084211 17 1 -0.000160387 0.000013010 -0.000110618 18 1 -0.000089216 0.000060815 -0.000100576 19 6 0.000245254 -0.000282942 0.000623965 20 1 0.000011739 0.000012026 0.000073737 21 1 0.000023826 -0.000028941 0.000043627 22 1 0.000017628 -0.000058750 0.000071972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002086601 RMS 0.000472731 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 = 0.004616290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.75697 # 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 2.316679 1.083874 0.766070 2 1 0 3.230015 1.288537 1.322913 3 6 0 1.621142 1.999188 0.080616 4 1 0 1.905355 3.050075 0.016848 5 6 0 0.403848 1.568440 -0.636184 6 1 0 0.476554 1.509236 -1.727935 7 6 0 -0.659902 1.148169 0.057822 8 1 0 -0.742873 1.281021 1.146005 9 6 0 1.850730 -0.332594 0.796318 10 8 0 1.276321 -0.934168 1.670231 11 8 0 2.151649 -0.897782 -0.422772 12 6 0 -1.732551 0.324695 -0.528580 13 8 0 -1.756361 -0.280344 -1.576480 14 8 0 -2.742180 0.225972 0.403741 15 6 0 -3.766739 -0.774044 0.166685 16 1 0 -4.036953 -0.813560 -0.894295 17 1 0 -3.378794 -1.738364 0.510109 18 1 0 -4.598544 -0.426421 0.788409 19 6 0 1.614991 -2.219273 -0.701731 20 1 0 1.614882 -2.841560 0.199300 21 1 0 0.599472 -2.086572 -1.093037 22 1 0 2.296830 -2.605823 -1.466282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089102 0.000000 3 C 1.338439 2.153323 0.000000 4 H 2.143938 2.561942 1.090509 0.000000 5 C 2.420753 3.450163 1.476872 2.208216 0.000000 6 H 3.128427 4.115572 2.195676 2.731287 1.095770 7 C 3.060357 4.092874 2.434731 3.193662 1.337848 8 H 3.089349 3.976832 2.690610 3.379003 2.138639 9 C 1.491444 2.192669 2.449928 3.471745 2.785581 10 O 2.443838 2.979592 3.354154 4.359307 3.513375 11 O 2.316796 2.998379 2.987854 3.979887 3.030281 12 C 4.318418 5.383687 3.797671 4.578161 2.474406 13 O 4.892677 5.977609 4.398836 5.199861 2.994772 14 O 5.143864 6.135229 4.720941 5.452048 3.575074 15 C 6.388982 7.385504 6.060320 6.842441 4.850322 16 H 6.835620 7.883124 6.393437 7.146250 5.045915 17 H 6.361522 7.314311 6.257245 7.148055 5.153380 18 H 7.078262 8.032006 6.713348 7.414987 5.570715 19 C 3.682063 4.360300 4.290398 5.326040 3.977177 20 H 4.027751 4.574807 4.842206 5.901613 4.648950 21 H 4.056700 4.914055 4.372037 5.415009 3.688645 22 H 4.312500 4.880213 4.904648 5.860214 4.657995 6 7 8 9 10 6 H 0.000000 7 C 2.147285 0.000000 8 H 3.130274 1.099398 0.000000 9 C 3.413584 3.006877 3.074543 0.000000 10 O 4.261148 3.268784 3.042864 1.206466 0.000000 11 O 3.209849 3.510229 3.947975 1.377015 2.268961 12 C 2.778801 1.473958 2.167546 3.876504 3.933550 13 O 2.865562 2.431833 3.298021 4.317870 4.490632 14 O 4.068299 2.303473 2.379351 4.643375 4.370157 15 C 5.177691 3.655022 3.784987 5.669856 5.264859 16 H 5.144131 4.019873 4.404663 6.144453 5.901035 17 H 5.515383 3.991116 4.058218 5.422732 4.864433 18 H 5.986266 4.304183 4.231953 6.449961 5.962336 19 C 4.031242 4.134214 4.607137 2.420595 2.718896 20 H 4.892796 4.594844 4.842617 2.589781 2.432366 21 H 3.653497 3.657055 4.260972 2.865615 3.069497 22 H 4.507280 5.015737 5.583135 3.238199 3.697781 11 12 13 14 15 11 O 0.000000 12 C 4.073408 0.000000 13 O 4.121264 1.210262 0.000000 14 O 5.088763 1.377795 2.269244 0.000000 15 C 5.948957 2.414237 2.706286 1.451189 0.000000 16 H 6.207111 2.596081 2.439425 2.107596 1.095562 17 H 5.671212 2.836406 3.018603 2.067658 1.094693 18 H 6.874173 3.242306 3.700276 2.004912 1.095118 19 C 1.453327 4.208062 3.986307 5.117248 5.639667 20 H 2.110300 4.664792 4.591133 5.332498 5.765199 21 H 2.066817 3.401639 3.007678 4.330686 4.730055 22 H 2.006837 5.069826 4.674223 6.075169 6.541320 16 17 18 19 20 16 H 0.000000 17 H 1.805764 0.000000 18 H 1.815697 1.812853 0.000000 19 C 5.827313 5.161174 6.636479 0.000000 20 H 6.103439 5.123518 6.692280 1.095033 0.000000 21 H 4.812119 4.303246 5.771942 1.096361 1.808646 22 H 6.607283 6.072176 7.574933 1.094927 1.815156 21 22 21 H 0.000000 22 H 1.813824 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3825843 0.5918870 0.5177219 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5701582806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217329687383 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=1.54D-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=2.34D-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=7.70D-07 Max=5.96D-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 0.000443730 0.000180851 -0.000480955 2 1 0.000053357 0.000042238 -0.000087942 3 6 -0.000176535 -0.000083524 -0.000155191 4 1 -0.000037174 -0.000001819 -0.000027422 5 6 -0.000408315 -0.000192845 0.000320927 6 1 -0.000080584 0.000042872 0.000029238 7 6 -0.000050328 -0.000813099 0.000472245 8 1 0.000032871 -0.000147542 0.000036836 9 6 0.000849602 0.000062684 0.000059852 10 8 0.002054643 0.000211200 0.000718098 11 8 0.000387759 -0.000228584 0.000040458 12 6 -0.000435227 -0.000042615 0.000031265 13 8 -0.001120755 0.001239731 -0.000608875 14 8 -0.000537280 -0.000553654 0.000062763 15 6 -0.001025420 0.000474162 -0.000932449 16 1 -0.000044868 0.000101452 -0.000080937 17 1 -0.000158735 0.000014844 -0.000109872 18 1 -0.000086111 0.000062167 -0.000096464 19 6 0.000275406 -0.000289983 0.000620076 20 1 0.000016437 0.000011550 0.000073258 21 1 0.000025902 -0.000033124 0.000043441 22 1 0.000021624 -0.000056963 0.000071651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054643 RMS 0.000464180 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 = 0.004796964 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 12.93416 # 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 2.319897 1.085160 0.762591 2 1 0 3.235058 1.292293 1.315597 3 6 0 1.619783 1.998635 0.079447 4 1 0 1.902120 3.050064 0.014450 5 6 0 0.400883 1.567060 -0.633883 6 1 0 0.469660 1.513058 -1.726249 7 6 0 -0.660278 1.142173 0.061266 8 1 0 -0.740023 1.268225 1.150432 9 6 0 1.856973 -0.332080 0.796680 10 8 0 1.287590 -0.933108 1.674276 11 8 0 2.153740 -0.899000 -0.422594 12 6 0 -1.735745 0.324476 -0.528201 13 8 0 -1.762561 -0.273605 -1.580036 14 8 0 -2.745037 0.222988 0.404149 15 6 0 -3.774329 -0.770497 0.159876 16 1 0 -4.041374 -0.804631 -0.902129 17 1 0 -3.392478 -1.738088 0.500876 18 1 0 -4.606346 -0.420899 0.780191 19 6 0 1.617121 -2.221445 -0.697158 20 1 0 1.616509 -2.840759 0.205961 21 1 0 0.601829 -2.089673 -1.089233 22 1 0 2.299030 -2.610876 -1.460177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089147 0.000000 3 C 1.338387 2.153160 0.000000 4 H 2.143619 2.561146 1.090616 0.000000 5 C 2.421773 3.450873 1.476758 2.207567 0.000000 6 H 3.130623 4.116916 2.195246 2.728436 1.095860 7 C 3.062115 4.095061 2.435680 3.195015 1.337843 8 H 3.089829 3.978584 2.692432 3.383242 2.138866 9 C 1.491318 2.192483 2.450084 3.471717 2.788089 10 O 2.443406 2.978875 3.353945 4.358708 3.516346 11 O 2.317146 2.998721 2.988887 3.981134 3.032920 12 C 4.323542 5.389355 3.798896 4.577921 2.473936 13 O 4.899041 5.984390 4.399683 5.197985 2.993951 14 O 5.150279 6.142939 4.723347 5.453467 3.575032 15 C 6.398931 7.397453 6.063911 6.843970 4.850425 16 H 6.841664 7.890619 6.393003 7.143103 5.042868 17 H 6.377339 7.332886 6.266056 7.155123 5.157641 18 H 7.088114 8.044210 6.716388 7.415799 5.569912 19 C 3.682173 4.360649 4.290944 5.326953 3.979449 20 H 4.027087 4.575272 4.841048 5.900851 4.648866 21 H 4.057164 4.914754 4.372220 5.415328 3.690450 22 H 4.312982 4.880144 4.907077 5.863302 4.662711 6 7 8 9 10 6 H 0.000000 7 C 2.146981 0.000000 8 H 3.130266 1.099331 0.000000 9 C 3.419699 3.008456 3.070913 0.000000 10 O 4.268057 3.271510 3.038338 1.206485 0.000000 11 O 3.217712 3.509872 3.942732 1.376989 2.268973 12 C 2.777023 1.474018 2.167932 3.885099 3.946261 13 O 2.862927 2.431734 3.298223 4.330499 4.508759 14 O 4.066590 2.304060 2.381080 4.651954 4.383133 15 C 5.175281 3.655865 3.787427 5.684126 5.286102 16 H 5.138120 4.018705 4.405526 6.156277 5.920492 17 H 5.517803 3.994256 4.061448 5.442526 4.891615 18 H 5.982330 4.304823 4.235407 6.463950 5.983329 19 C 4.040076 4.132273 4.598643 2.420492 2.718841 20 H 4.899431 4.590037 4.830012 2.588482 2.429664 21 H 3.661001 3.655324 4.253486 2.867262 3.073254 22 H 4.519317 5.015742 5.576607 3.237550 3.696310 11 12 13 14 15 11 O 0.000000 12 C 4.078742 0.000000 13 O 4.131368 1.210280 0.000000 14 O 5.093169 1.377769 2.269109 0.000000 15 C 5.958002 2.414176 2.705810 1.451249 0.000000 16 H 6.214362 2.594346 2.436090 2.107807 1.095597 17 H 5.684839 2.838650 3.021843 2.067451 1.094679 18 H 6.882879 3.241578 3.698578 2.005110 1.095108 19 C 1.453343 4.213309 3.999476 5.120210 5.648672 20 H 2.110480 4.668545 4.604148 5.333752 5.774881 21 H 2.066528 3.406923 3.021478 4.333601 4.738275 22 H 2.007039 5.075853 4.687614 6.078578 6.549600 16 17 18 19 20 16 H 0.000000 17 H 1.805777 0.000000 18 H 1.815667 1.812865 0.000000 19 C 5.836775 5.173491 6.645004 0.000000 20 H 6.114354 5.137394 6.701447 1.095068 0.000000 21 H 4.821376 4.313530 5.779675 1.096315 1.808656 22 H 6.616242 6.082825 7.582841 1.094922 1.815130 21 22 21 H 0.000000 22 H 1.813766 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3836806 0.5898925 0.5163100 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4093455086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000228 0.000022 -0.000127 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217516573767 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.62D-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 0.000416157 0.000176021 -0.000464748 2 1 0.000050043 0.000041307 -0.000084746 3 6 -0.000179406 -0.000081935 -0.000151901 4 1 -0.000036591 -0.000001902 -0.000026573 5 6 -0.000402043 -0.000185079 0.000307014 6 1 -0.000079505 0.000043654 0.000028908 7 6 -0.000044477 -0.000806422 0.000450128 8 1 0.000033158 -0.000146466 0.000034003 9 6 0.000821725 0.000059533 0.000059375 10 8 0.002022694 0.000193093 0.000701485 11 8 0.000358841 -0.000213310 0.000035587 12 6 -0.000424909 -0.000044903 0.000025035 13 8 -0.001108085 0.001227130 -0.000597349 14 8 -0.000513627 -0.000551708 0.000065154 15 6 -0.001006526 0.000485712 -0.000905334 16 1 -0.000045000 0.000102532 -0.000077656 17 1 -0.000156894 0.000016612 -0.000109027 18 1 -0.000083033 0.000063269 -0.000092305 19 6 0.000303481 -0.000296093 0.000615751 20 1 0.000020861 0.000011047 0.000072668 21 1 0.000027848 -0.000036918 0.000043347 22 1 0.000025286 -0.000055174 0.000071186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022694 RMS 0.000455920 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 = 0.004974858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.11136 # 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 2.322969 1.086436 0.759170 2 1 0 3.239884 1.296033 1.308423 3 6 0 1.618381 1.998081 0.078285 4 1 0 1.898876 3.050039 0.012087 5 6 0 0.397916 1.565712 -0.631644 6 1 0 0.462746 1.517015 -1.724589 7 6 0 -0.660621 1.136123 0.064607 8 1 0 -0.737102 1.255301 1.154714 9 6 0 1.863122 -0.331578 0.797042 10 8 0 1.298876 -0.932130 1.678300 11 8 0 2.155712 -0.900158 -0.422438 12 6 0 -1.738919 0.324239 -0.527860 13 8 0 -1.768800 -0.266818 -1.583595 14 8 0 -2.747813 0.219965 0.404577 15 6 0 -3.781912 -0.766806 0.153151 16 1 0 -4.045894 -0.795455 -0.909817 17 1 0 -3.406225 -1.737695 0.491568 18 1 0 -4.614010 -0.415186 0.772197 19 6 0 1.619494 -2.223699 -0.692539 20 1 0 1.618555 -2.839992 0.212686 21 1 0 0.604388 -2.093153 -1.085375 22 1 0 2.301573 -2.615855 -1.454003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089194 0.000000 3 C 1.338336 2.152993 0.000000 4 H 2.143298 2.560338 1.090723 0.000000 5 C 2.422787 3.451575 1.476644 2.206921 0.000000 6 H 3.132872 4.118311 2.194828 2.725560 1.095948 7 C 3.063771 4.097144 2.436598 3.196382 1.337838 8 H 3.090147 3.980164 2.694202 3.387487 2.139088 9 C 1.491193 2.192282 2.450269 3.471710 2.790642 10 O 2.442985 2.978092 3.353844 4.358204 3.519487 11 O 2.317482 2.999093 2.989855 3.982315 3.035479 12 C 4.328547 5.394886 3.800082 4.577672 2.473477 13 O 4.905346 5.991092 4.400524 5.196113 2.993165 14 O 5.156485 6.150396 4.725655 5.454823 3.574969 15 C 6.408692 7.409155 6.067402 6.845404 4.850516 16 H 6.847587 7.897941 6.392511 7.139890 5.039835 17 H 6.393042 7.351294 6.274830 7.162151 5.161937 18 H 7.097656 8.056020 6.719232 7.416417 5.569033 19 C 3.682299 4.360966 4.291573 5.327933 3.981910 20 H 4.026373 4.575592 4.839939 5.900109 4.648987 21 H 4.057789 4.915556 4.372697 5.415953 3.692668 22 H 4.313415 4.879989 4.909487 5.866340 4.667515 6 7 8 9 10 6 H 0.000000 7 C 2.146684 0.000000 8 H 3.130258 1.099267 0.000000 9 C 3.425926 3.009964 3.067129 0.000000 10 O 4.275170 3.274341 3.033843 1.206504 0.000000 11 O 3.225594 3.509328 3.937231 1.376961 2.268984 12 C 2.775284 1.474076 2.168310 3.893605 3.959015 13 O 2.860373 2.431641 3.298422 4.343096 4.526945 14 O 4.064895 2.304626 2.382768 4.660360 4.396065 15 C 5.172897 3.656698 3.789843 5.698283 5.307336 16 H 5.132173 4.017533 4.406359 6.168065 5.940000 17 H 5.520274 3.997433 4.064727 5.462280 4.918866 18 H 5.978360 4.305408 4.238781 6.477720 6.004205 19 C 4.049214 4.130448 4.590135 2.420399 2.718791 20 H 4.906367 4.585418 4.817464 2.587166 2.426964 21 H 3.669055 3.653892 4.246144 2.868981 3.077043 22 H 4.531569 5.015786 5.569992 3.236876 3.694815 11 12 13 14 15 11 O 0.000000 12 C 4.083921 0.000000 13 O 4.141401 1.210297 0.000000 14 O 5.097371 1.377745 2.268977 0.000000 15 C 5.966948 2.414120 2.705346 1.451307 0.000000 16 H 6.221609 2.592632 2.432815 2.108015 1.095632 17 H 5.698423 2.840900 3.025053 2.067246 1.094665 18 H 6.891407 3.240841 3.696890 2.005306 1.095099 19 C 1.453357 4.218774 4.012967 5.123333 5.657997 20 H 2.110658 4.672622 4.617577 5.335291 5.785040 21 H 2.066236 3.412579 3.035744 4.336788 4.746870 22 H 2.007242 5.082073 4.701351 6.082146 6.558256 16 17 18 19 20 16 H 0.000000 17 H 1.805789 0.000000 18 H 1.815636 1.812878 0.000000 19 C 5.846684 5.186152 6.653777 0.000000 20 H 6.125857 5.151820 6.711006 1.095102 0.000000 21 H 4.831145 4.324132 5.787731 1.096269 1.808664 22 H 6.625733 6.093880 7.591061 1.094918 1.815105 21 22 21 H 0.000000 22 H 1.813709 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3847480 0.5879120 0.5149063 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2487661873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217700230106 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=5.21D-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 0.000390111 0.000171255 -0.000448837 2 1 0.000046904 0.000040411 -0.000081640 3 6 -0.000182147 -0.000080634 -0.000148359 4 1 -0.000036063 -0.000001989 -0.000025707 5 6 -0.000395826 -0.000178143 0.000293734 6 1 -0.000078382 0.000044241 0.000028611 7 6 -0.000039442 -0.000799316 0.000428291 8 1 0.000033310 -0.000145265 0.000031212 9 6 0.000795296 0.000056411 0.000059058 10 8 0.001990744 0.000176319 0.000684859 11 8 0.000332893 -0.000199603 0.000031787 12 6 -0.000415344 -0.000046721 0.000018532 13 8 -0.001095935 0.001214993 -0.000586316 14 8 -0.000491593 -0.000549106 0.000066491 15 6 -0.000987435 0.000495807 -0.000878018 16 1 -0.000045137 0.000103410 -0.000074380 17 1 -0.000154879 0.000018308 -0.000108092 18 1 -0.000079993 0.000064132 -0.000088121 19 6 0.000329586 -0.000301306 0.000611001 20 1 0.000025023 0.000010521 0.000071977 21 1 0.000029674 -0.000040340 0.000043332 22 1 0.000028634 -0.000053386 0.000070586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990744 RMS 0.000447917 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 = 0.005149902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.28855 # 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 2.325900 1.087700 0.755808 2 1 0 3.244498 1.299756 1.301390 3 6 0 1.616936 1.997523 0.077133 4 1 0 1.895620 3.050000 0.009762 5 6 0 0.394947 1.564392 -0.629466 6 1 0 0.455817 1.521091 -1.722950 7 6 0 -0.660936 1.130023 0.067840 8 1 0 -0.734122 1.242260 1.158848 9 6 0 1.869182 -0.331090 0.797406 10 8 0 1.310173 -0.931230 1.682302 11 8 0 2.157578 -0.901259 -0.422298 12 6 0 -1.742077 0.323986 -0.527560 13 8 0 -1.775080 -0.259983 -1.587159 14 8 0 -2.750514 0.216908 0.405020 15 6 0 -3.789483 -0.762976 0.146518 16 1 0 -4.050514 -0.786046 -0.917350 17 1 0 -3.420019 -1.737184 0.482193 18 1 0 -4.621531 -0.409300 0.764441 19 6 0 1.622103 -2.226031 -0.687878 20 1 0 1.621008 -2.839264 0.219464 21 1 0 0.607141 -2.096991 -1.081458 22 1 0 2.304442 -2.620756 -1.447774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089243 0.000000 3 C 1.338286 2.152822 0.000000 4 H 2.142976 2.559517 1.090830 0.000000 5 C 2.423798 3.452271 1.476530 2.206277 0.000000 6 H 3.135168 4.119752 2.194421 2.722661 1.096033 7 C 3.065335 4.099130 2.437487 3.197759 1.337835 8 H 3.090317 3.981587 2.695923 3.391734 2.139306 9 C 1.491068 2.192065 2.450481 3.471721 2.793239 10 O 2.442574 2.977248 3.353844 4.357790 3.522789 11 O 2.317806 2.999493 2.990763 3.983434 3.037964 12 C 4.333443 5.400288 3.801230 4.577413 2.473028 13 O 4.911596 5.997721 4.401360 5.194244 2.992413 14 O 5.162490 6.157613 4.727866 5.456115 3.574885 15 C 6.418266 7.420612 6.070794 6.846742 4.850593 16 H 6.853395 7.905098 6.391967 7.136616 5.036821 17 H 6.408620 7.369523 6.283552 7.169124 5.166252 18 H 7.106889 8.067441 6.721879 7.416843 5.568079 19 C 3.682441 4.361252 4.292281 5.328978 3.984549 20 H 4.025615 4.575780 4.838882 5.899391 4.649311 21 H 4.058563 4.916452 4.373450 5.416868 3.695275 22 H 4.313801 4.879756 4.911874 5.869329 4.672394 6 7 8 9 10 6 H 0.000000 7 C 2.146393 0.000000 8 H 3.130250 1.099204 0.000000 9 C 3.432254 3.011414 3.063211 0.000000 10 O 4.282470 3.277274 3.029390 1.206524 0.000000 11 O 3.233492 3.508613 3.931492 1.376933 2.268995 12 C 2.773582 1.474132 2.168680 3.902032 3.971812 13 O 2.857895 2.431554 3.298618 4.355669 4.545188 14 O 4.063214 2.305169 2.384416 4.668604 4.408951 15 C 5.170537 3.657519 3.792231 5.712326 5.328549 16 H 5.126294 4.016362 4.407163 6.179820 5.959550 17 H 5.522782 4.000638 4.068045 5.481980 4.946164 18 H 5.974362 4.305936 4.242070 6.491268 6.024948 19 C 4.058635 4.128737 4.581619 2.420314 2.718743 20 H 4.913587 4.580993 4.804988 2.585835 2.424274 21 H 3.677626 3.652743 4.238934 2.870764 3.080848 22 H 4.544011 5.015865 5.563294 3.236179 3.693297 11 12 13 14 15 11 O 0.000000 12 C 4.088963 0.000000 13 O 4.151378 1.210313 0.000000 14 O 5.101384 1.377721 2.268849 0.000000 15 C 5.975802 2.414071 2.704895 1.451363 0.000000 16 H 6.228865 2.590943 2.429606 2.108218 1.095666 17 H 5.711958 2.843152 3.028228 2.067044 1.094652 18 H 6.899761 3.240098 3.695214 2.005499 1.095089 19 C 1.453371 4.224452 4.026773 5.126612 5.667627 20 H 2.110836 4.677022 4.631413 5.337117 5.795662 21 H 2.065943 3.418591 3.050461 4.340230 4.755820 22 H 2.007446 5.088479 4.715419 6.085866 6.567270 16 17 18 19 20 16 H 0.000000 17 H 1.805799 0.000000 18 H 1.815605 1.812890 0.000000 19 C 5.857029 5.199137 6.662785 0.000000 20 H 6.137932 5.166774 6.720939 1.095137 0.000000 21 H 4.841411 4.335030 5.796090 1.096222 1.808671 22 H 6.635735 6.105319 7.599575 1.094914 1.815079 21 22 21 H 0.000000 22 H 1.813656 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3857879 0.5859450 0.5135103 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0883976387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217880739321 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000365501 0.000166534 -0.000433234 2 1 0.000043928 0.000039548 -0.000078625 3 6 -0.000184735 -0.000079613 -0.000144627 4 1 -0.000035581 -0.000002082 -0.000024836 5 6 -0.000389653 -0.000171993 0.000281033 6 1 -0.000077216 0.000044641 0.000028338 7 6 -0.000035172 -0.000791736 0.000406768 8 1 0.000033331 -0.000143935 0.000028470 9 6 0.000770212 0.000053326 0.000058880 10 8 0.001958771 0.000160787 0.000668269 11 8 0.000309689 -0.000187352 0.000028969 12 6 -0.000406478 -0.000048075 0.000011836 13 8 -0.001084206 0.001203267 -0.000575685 14 8 -0.000471047 -0.000545912 0.000066900 15 6 -0.000968195 0.000504494 -0.000850610 16 1 -0.000045267 0.000104101 -0.000071115 17 1 -0.000152711 0.000019928 -0.000107072 18 1 -0.000076994 0.000064766 -0.000083933 19 6 0.000353819 -0.000305660 0.000605839 20 1 0.000028934 0.000009979 0.000071192 21 1 0.000031383 -0.000043412 0.000043382 22 1 0.000031686 -0.000051601 0.000069859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958771 RMS 0.000440135 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 = 0.005321668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.46574 # 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 2.328694 1.088952 0.752508 2 1 0 3.248906 1.303464 1.294498 3 6 0 1.615447 1.996961 0.075992 4 1 0 1.892348 3.049946 0.007478 5 6 0 0.391978 1.563096 -0.627347 6 1 0 0.448880 1.525273 -1.721331 7 6 0 -0.661228 1.123878 0.070965 8 1 0 -0.731092 1.229116 1.162826 9 6 0 1.875157 -0.330615 0.797774 10 8 0 1.321479 -0.930403 1.686280 11 8 0 2.159350 -0.902311 -0.422170 12 6 0 -1.745223 0.323720 -0.527305 13 8 0 -1.781401 -0.253096 -1.590727 14 8 0 -2.753143 0.213820 0.405473 15 6 0 -3.797036 -0.759018 0.139982 16 1 0 -4.055233 -0.776416 -0.924720 17 1 0 -3.433842 -1.736556 0.472758 18 1 0 -4.628905 -0.403257 0.756935 19 6 0 1.624939 -2.228434 -0.683178 20 1 0 1.623859 -2.838577 0.226287 21 1 0 0.610082 -2.101167 -1.077475 22 1 0 2.307623 -2.625575 -1.441500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089293 0.000000 3 C 1.338236 2.152646 0.000000 4 H 2.142653 2.558685 1.090938 0.000000 5 C 2.424805 3.452960 1.476415 2.205637 0.000000 6 H 3.137507 4.121234 2.194023 2.719744 1.096116 7 C 3.066814 4.101028 2.438349 3.199143 1.337832 8 H 3.090355 3.982869 2.697599 3.395980 2.139521 9 C 1.490944 2.191834 2.450720 3.471750 2.795877 10 O 2.442172 2.976345 3.353938 4.357458 3.526241 11 O 2.318118 2.999921 2.991617 3.984497 3.040383 12 C 4.338237 5.405571 3.802342 4.577141 2.472588 13 O 4.917797 6.004282 4.402191 5.192377 2.991694 14 O 5.168303 6.164600 4.729982 5.457343 3.574781 15 C 6.427655 7.431826 6.074083 6.847981 4.850654 16 H 6.859097 7.912097 6.391374 7.133285 5.033829 17 H 6.424062 7.387564 6.292209 7.176028 5.170574 18 H 7.115819 8.078476 6.724333 7.417077 5.567050 19 C 3.682596 4.361511 4.293063 5.330085 3.987356 20 H 4.024821 4.575845 4.837880 5.898700 4.649833 21 H 4.059473 4.917435 4.374460 5.418052 3.698244 22 H 4.314142 4.879452 4.914237 5.872267 4.677339 6 7 8 9 10 6 H 0.000000 7 C 2.146109 0.000000 8 H 3.130241 1.099144 0.000000 9 C 3.438673 3.012814 3.059176 0.000000 10 O 4.289939 3.280310 3.024991 1.206544 0.000000 11 O 3.241402 3.507746 3.925538 1.376904 2.269003 12 C 2.771916 1.474187 2.169043 3.910389 3.984651 13 O 2.855487 2.431474 3.298812 4.368222 4.563484 14 O 4.061547 2.305691 2.386023 4.676695 4.421793 15 C 5.168198 3.658326 3.794588 5.726255 5.349729 16 H 5.120488 4.015193 4.407939 6.191547 5.979135 17 H 5.525313 4.003862 4.071396 5.501616 4.973489 18 H 5.970337 4.306409 4.245272 6.504596 6.045546 19 C 4.068315 4.127140 4.573103 2.420237 2.718696 20 H 4.921074 4.576767 4.792601 2.584496 2.421599 21 H 3.686679 3.651857 4.231842 2.872600 3.084658 22 H 4.556617 5.015976 5.556522 3.235462 3.691760 11 12 13 14 15 11 O 0.000000 12 C 4.093885 0.000000 13 O 4.161313 1.210327 0.000000 14 O 5.105226 1.377700 2.268724 0.000000 15 C 5.984570 2.414027 2.704458 1.451416 0.000000 16 H 6.236140 2.589282 2.426466 2.108416 1.095700 17 H 5.725439 2.845399 3.031367 2.066844 1.094638 18 H 6.907947 3.239350 3.693554 2.005689 1.095080 19 C 1.453383 4.230340 4.040886 5.130046 5.677552 20 H 2.111012 4.681745 4.645648 5.339231 5.806730 21 H 2.065650 3.424942 3.065614 4.343914 4.765108 22 H 2.007649 5.095061 4.729804 6.089731 6.576624 16 17 18 19 20 16 H 0.000000 17 H 1.805807 0.000000 18 H 1.815574 1.812903 0.000000 19 C 5.867798 5.212427 6.672013 0.000000 20 H 6.150561 5.182232 6.731227 1.095172 0.000000 21 H 4.852161 4.346203 5.804734 1.096176 1.808676 22 H 6.646230 6.117119 7.608365 1.094910 1.815052 21 22 21 H 0.000000 22 H 1.813604 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3868017 0.5839908 0.5121216 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9282158558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000204 0.000027 -0.000112 Rot= 1.000000 0.000027 0.000048 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218058172539 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=7.59D-07 Max=5.85D-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 0.000342251 0.000161876 -0.000417959 2 1 0.000041106 0.000038715 -0.000075697 3 6 -0.000187147 -0.000078858 -0.000140756 4 1 -0.000035136 -0.000002184 -0.000023961 5 6 -0.000383504 -0.000166575 0.000268852 6 1 -0.000076010 0.000044860 0.000028080 7 6 -0.000031644 -0.000783664 0.000385583 8 1 0.000033228 -0.000142472 0.000025781 9 6 0.000746362 0.000050244 0.000058838 10 8 0.001926763 0.000146416 0.000651747 11 8 0.000289013 -0.000176443 0.000027043 12 6 -0.000398247 -0.000048974 0.000005029 13 8 -0.001072809 0.001191905 -0.000565369 14 8 -0.000451874 -0.000542189 0.000066493 15 6 -0.000948839 0.000511826 -0.000823203 16 1 -0.000045385 0.000104614 -0.000067871 17 1 -0.000150406 0.000021470 -0.000105979 18 1 -0.000074043 0.000065182 -0.000079758 19 6 0.000376275 -0.000309199 0.000600282 20 1 0.000032606 0.000009424 0.000070319 21 1 0.000032980 -0.000046156 0.000043488 22 1 0.000034458 -0.000049819 0.000069017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926763 RMS 0.000432546 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 = 0.005490218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.64294 # 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 2.331356 1.090191 0.749268 2 1 0 3.253115 1.307158 1.287749 3 6 0 1.613915 1.996391 0.074864 4 1 0 1.889057 3.049875 0.005238 5 6 0 0.389009 1.561818 -0.625286 6 1 0 0.441940 1.529545 -1.719728 7 6 0 -0.661501 1.117691 0.073978 8 1 0 -0.728022 1.215881 1.166645 9 6 0 1.881052 -0.330155 0.798145 10 8 0 1.332788 -0.929645 1.690230 11 8 0 2.161036 -0.903319 -0.422049 12 6 0 -1.748360 0.323444 -0.527097 13 8 0 -1.787766 -0.246157 -1.594301 14 8 0 -2.755707 0.210703 0.405932 15 6 0 -3.804568 -0.754936 0.133550 16 1 0 -4.060051 -0.766577 -0.931920 17 1 0 -3.447679 -1.735812 0.463269 18 1 0 -4.636127 -0.397073 0.749688 19 6 0 1.627997 -2.230906 -0.678444 20 1 0 1.627099 -2.837935 0.233145 21 1 0 0.613203 -2.105662 -1.073421 22 1 0 2.311099 -2.630308 -1.435193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089346 0.000000 3 C 1.338186 2.152465 0.000000 4 H 2.142328 2.557841 1.091045 0.000000 5 C 2.425808 3.453644 1.476299 2.204998 0.000000 6 H 3.139884 4.122751 2.193635 2.716810 1.096196 7 C 3.068219 4.102847 2.439187 3.200532 1.337831 8 H 3.090275 3.984024 2.699232 3.400221 2.139731 9 C 1.490820 2.191589 2.450982 3.471796 2.798555 10 O 2.441779 2.975388 3.354121 4.357202 3.529833 11 O 2.318420 3.000375 2.992421 3.985509 3.042743 12 C 4.342936 5.410740 3.803420 4.576856 2.472157 13 O 4.923953 6.010780 4.403019 5.190509 2.991006 14 O 5.173934 6.171366 4.732007 5.458506 3.574656 15 C 6.436860 7.442801 6.077270 6.849118 4.850698 16 H 6.864697 7.918946 6.390736 7.129899 5.030864 17 H 6.439358 7.405408 6.300789 7.182851 5.174891 18 H 7.124449 8.089132 6.726596 7.417122 5.565951 19 C 3.682765 4.361745 4.293916 5.331249 3.990322 20 H 4.023995 4.575797 4.836935 5.898040 4.650548 21 H 4.060507 4.918495 4.375708 5.419490 3.701553 22 H 4.314440 4.879082 4.916572 5.875154 4.682339 6 7 8 9 10 6 H 0.000000 7 C 2.145830 0.000000 8 H 3.130231 1.099085 0.000000 9 C 3.445172 3.014175 3.055043 0.000000 10 O 4.297562 3.283450 3.020656 1.206564 0.000000 11 O 3.249321 3.506741 3.919389 1.376873 2.269011 12 C 2.770282 1.474240 2.169400 3.918684 3.997530 13 O 2.853146 2.431401 3.299005 4.380762 4.581829 14 O 4.059892 2.306192 2.387588 4.684644 4.434592 15 C 5.165880 3.659119 3.796912 5.740069 5.370866 16 H 5.114757 4.014031 4.408688 6.203249 5.998748 17 H 5.527854 4.007096 4.074772 5.521176 5.000820 18 H 5.966292 4.306826 4.248383 6.517703 6.065987 19 C 4.078234 4.125656 4.564594 2.420166 2.718648 20 H 4.928813 4.572746 4.780318 2.583153 2.418944 21 H 3.696184 3.651219 4.224858 2.874478 3.088460 22 H 4.569364 5.016118 5.549684 3.234725 3.690206 11 12 13 14 15 11 O 0.000000 12 C 4.098702 0.000000 13 O 4.171219 1.210340 0.000000 14 O 5.108909 1.377680 2.268603 0.000000 15 C 5.993257 2.413990 2.704036 1.451468 0.000000 16 H 6.243444 2.587652 2.423399 2.108610 1.095734 17 H 5.738860 2.847638 3.034464 2.066648 1.094624 18 H 6.915972 3.238599 3.691912 2.005876 1.095072 19 C 1.453395 4.236436 4.055300 5.133632 5.687757 20 H 2.111186 4.686790 4.660276 5.341632 5.818230 21 H 2.065357 3.431618 3.081189 4.347825 4.774718 22 H 2.007853 5.101813 4.744490 6.093735 6.586300 16 17 18 19 20 16 H 0.000000 17 H 1.805815 0.000000 18 H 1.815544 1.812917 0.000000 19 C 5.878979 5.226003 6.681448 0.000000 20 H 6.163731 5.198173 6.741856 1.095207 0.000000 21 H 4.863381 4.357633 5.813645 1.096130 1.808680 22 H 6.657201 6.129258 7.617414 1.094907 1.815026 21 22 21 H 0.000000 22 H 1.813556 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3877910 0.5820489 0.5107397 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7681954833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218232590552 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-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 0.000320263 0.000157232 -0.000403006 2 1 0.000038430 0.000037907 -0.000072857 3 6 -0.000189373 -0.000078363 -0.000136800 4 1 -0.000034724 -0.000002293 -0.000023093 5 6 -0.000377367 -0.000161845 0.000257158 6 1 -0.000074760 0.000044904 0.000027829 7 6 -0.000028798 -0.000775058 0.000364758 8 1 0.000033006 -0.000140874 0.000023156 9 6 0.000723657 0.000047223 0.000058908 10 8 0.001894714 0.000133122 0.000635330 11 8 0.000270655 -0.000166784 0.000025921 12 6 -0.000390590 -0.000049451 -0.000001864 13 8 -0.001061663 0.001180868 -0.000555270 14 8 -0.000433974 -0.000537988 0.000065384 15 6 -0.000929407 0.000517852 -0.000795886 16 1 -0.000045484 0.000104962 -0.000064654 17 1 -0.000147979 0.000022932 -0.000104817 18 1 -0.000071144 0.000065388 -0.000075614 19 6 0.000397047 -0.000311959 0.000594341 20 1 0.000036051 0.000008861 0.000069371 21 1 0.000034471 -0.000048588 0.000043639 22 1 0.000036970 -0.000048048 0.000068064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894714 RMS 0.000425124 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 = 0.005655182 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.82013 # 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 2.333892 1.091417 0.746091 2 1 0 3.257131 1.310839 1.281140 3 6 0 1.612341 1.995813 0.073751 4 1 0 1.885747 3.049788 0.003042 5 6 0 0.386041 1.560555 -0.623283 6 1 0 0.435001 1.533895 -1.718139 7 6 0 -0.661759 1.111469 0.076878 8 1 0 -0.724923 1.202569 1.170300 9 6 0 1.886870 -0.329710 0.798521 10 8 0 1.344099 -0.928952 1.694152 11 8 0 2.162647 -0.904287 -0.421931 12 6 0 -1.751491 0.323161 -0.526937 13 8 0 -1.794174 -0.239165 -1.597880 14 8 0 -2.758209 0.207559 0.406393 15 6 0 -3.812074 -0.750740 0.127225 16 1 0 -4.064968 -0.756540 -0.938943 17 1 0 -3.461516 -1.734953 0.453731 18 1 0 -4.643196 -0.390765 0.742708 19 6 0 1.631270 -2.233441 -0.673677 20 1 0 1.630719 -2.837341 0.240030 21 1 0 0.616497 -2.110455 -1.069292 22 1 0 2.314857 -2.634951 -1.428866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089401 0.000000 3 C 1.338136 2.152280 0.000000 4 H 2.142002 2.556985 1.091152 0.000000 5 C 2.426808 3.454322 1.476184 2.204362 0.000000 6 H 3.142292 4.124299 2.193255 2.713864 1.096274 7 C 3.069555 4.104594 2.440001 3.201924 1.337830 8 H 3.090090 3.985067 2.700826 3.404454 2.139938 9 C 1.490697 2.191331 2.451268 3.471857 2.801271 10 O 2.441393 2.974379 3.354386 4.357018 3.533557 11 O 2.318713 3.000854 2.993178 3.986475 3.045048 12 C 4.347547 5.415804 3.804465 4.576557 2.471734 13 O 4.930068 6.017221 4.403842 5.188640 2.990346 14 O 5.179391 6.177922 4.733942 5.459604 3.574512 15 C 6.445885 7.453541 6.080353 6.850153 4.850723 16 H 6.870203 7.925652 6.390058 7.126463 5.027927 17 H 6.454502 7.423050 6.309281 7.189582 5.179192 18 H 7.132785 8.099415 6.728670 7.416981 5.564782 19 C 3.682947 4.361955 4.294834 5.332468 3.993437 20 H 4.023144 4.575644 4.836048 5.897413 4.651454 21 H 4.061654 4.919626 4.377178 5.421162 3.705179 22 H 4.314698 4.878654 4.918878 5.877989 4.687384 6 7 8 9 10 6 H 0.000000 7 C 2.145556 0.000000 8 H 3.130221 1.099027 0.000000 9 C 3.451742 3.015506 3.050830 0.000000 10 O 4.305323 3.286694 3.016398 1.206585 0.000000 11 O 3.257245 3.505617 3.913068 1.376842 2.269017 12 C 2.768679 1.474292 2.169750 3.926926 4.010448 13 O 2.850864 2.431335 3.299199 4.393293 4.600222 14 O 4.058250 2.306672 2.389111 4.692460 4.447348 15 C 5.163581 3.659896 3.799200 5.753770 5.391951 16 H 5.109105 4.012877 4.409412 6.214929 6.018382 17 H 5.530391 4.010334 4.078167 5.540652 5.028142 18 H 5.962228 4.307189 4.251401 6.530590 6.086262 19 C 4.088371 4.124286 4.556102 2.420102 2.718598 20 H 4.936787 4.568936 4.768157 2.581809 2.416314 21 H 3.706107 3.650814 4.217975 2.876391 3.092244 22 H 4.582228 5.016291 5.542787 3.233971 3.688638 11 12 13 14 15 11 O 0.000000 12 C 4.103429 0.000000 13 O 4.181110 1.210351 0.000000 14 O 5.112450 1.377661 2.268487 0.000000 15 C 6.001870 2.413958 2.703630 1.451518 0.000000 16 H 6.250786 2.586055 2.420408 2.108800 1.095767 17 H 5.752217 2.849865 3.037518 2.066455 1.094611 18 H 6.923842 3.237846 3.690292 2.006060 1.095064 19 C 1.453406 4.242736 4.070007 5.137368 5.698231 20 H 2.111359 4.692158 4.675288 5.344322 5.830147 21 H 2.065066 3.438604 3.097171 4.351951 4.784634 22 H 2.008055 5.108726 4.759464 6.097872 6.596284 16 17 18 19 20 16 H 0.000000 17 H 1.805821 0.000000 18 H 1.815514 1.812930 0.000000 19 C 5.890563 5.239848 6.691078 0.000000 20 H 6.177423 5.214574 6.752808 1.095242 0.000000 21 H 4.875059 4.369301 5.822804 1.096084 1.808682 22 H 6.668630 6.141714 7.626703 1.094903 1.814999 21 22 21 H 0.000000 22 H 1.813509 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3887573 0.5801186 0.5093641 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6083109485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218404045066 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-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 0.000299474 0.000152609 -0.000388387 2 1 0.000035888 0.000037121 -0.000070100 3 6 -0.000191397 -0.000078108 -0.000132797 4 1 -0.000034339 -0.000002410 -0.000022237 5 6 -0.000371222 -0.000157755 0.000245899 6 1 -0.000073470 0.000044780 0.000027579 7 6 -0.000026603 -0.000765904 0.000344323 8 1 0.000032672 -0.000139141 0.000020601 9 6 0.000702007 0.000044240 0.000059082 10 8 0.001862610 0.000120828 0.000619045 11 8 0.000254419 -0.000158266 0.000025518 12 6 -0.000383464 -0.000049524 -0.000008782 13 8 -0.001050693 0.001170109 -0.000545321 14 8 -0.000417243 -0.000533357 0.000063666 15 6 -0.000909927 0.000522621 -0.000768735 16 1 -0.000045559 0.000105154 -0.000061470 17 1 -0.000145443 0.000024313 -0.000103593 18 1 -0.000068302 0.000065396 -0.000071516 19 6 0.000416220 -0.000313984 0.000588038 20 1 0.000039277 0.000008295 0.000068351 21 1 0.000035859 -0.000050728 0.000043825 22 1 0.000039234 -0.000046287 0.000067010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862610 RMS 0.000417847 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 = 0.005816871 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 13.99732 # 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 2.336305 1.092628 0.742975 2 1 0 3.260959 1.314506 1.274671 3 6 0 1.610725 1.995224 0.072652 4 1 0 1.882414 3.049682 0.000891 5 6 0 0.383073 1.559302 -0.621335 6 1 0 0.428070 1.538306 -1.716561 7 6 0 -0.662007 1.105216 0.079663 8 1 0 -0.721805 1.189193 1.173788 9 6 0 1.892616 -0.329280 0.798904 10 8 0 1.355407 -0.928321 1.698045 11 8 0 2.164193 -0.905221 -0.421811 12 6 0 -1.754618 0.322874 -0.526828 13 8 0 -1.800627 -0.232117 -1.601464 14 8 0 -2.760653 0.204392 0.406852 15 6 0 -3.819551 -0.746435 0.121012 16 1 0 -4.069983 -0.746314 -0.945787 17 1 0 -3.475341 -1.733980 0.444151 18 1 0 -4.650109 -0.384347 0.736002 19 6 0 1.634752 -2.236035 -0.668881 20 1 0 1.634709 -2.836796 0.246935 21 1 0 0.619959 -2.115529 -1.065082 22 1 0 2.318883 -2.639503 -1.422528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089457 0.000000 3 C 1.338087 2.152092 0.000000 4 H 2.141674 2.556118 1.091259 0.000000 5 C 2.427806 3.454995 1.476068 2.203729 0.000000 6 H 3.144727 4.125872 2.192883 2.710907 1.096351 7 C 3.070833 4.106277 2.440794 3.203316 1.337829 8 H 3.089815 3.986012 2.702385 3.408675 2.140142 9 C 1.490574 2.191062 2.451576 3.471933 2.804022 10 O 2.441015 2.973323 3.354729 4.356900 3.537404 11 O 2.318997 3.001355 2.993894 3.987397 3.047306 12 C 4.352076 5.420770 3.805479 4.576240 2.471318 13 O 4.936147 6.023608 4.404661 5.186766 2.989713 14 O 5.184681 6.184277 4.735791 5.460637 3.574349 15 C 6.454731 7.464050 6.083333 6.851084 4.850728 16 H 6.875619 7.932220 6.389342 7.122978 5.025022 17 H 6.469485 7.440482 6.317677 7.196210 5.183467 18 H 7.140832 8.109332 6.730560 7.416657 5.563548 19 C 3.683139 4.362143 4.295813 5.333736 3.996692 20 H 4.022272 4.575395 4.835222 5.896823 4.652544 21 H 4.062903 4.920819 4.378852 5.423052 3.709098 22 H 4.314917 4.878173 4.921153 5.880770 4.692465 6 7 8 9 10 6 H 0.000000 7 C 2.145287 0.000000 8 H 3.130209 1.098971 0.000000 9 C 3.458372 3.016817 3.046554 0.000000 10 O 4.313205 3.290044 3.012228 1.206606 0.000000 11 O 3.265169 3.504389 3.906596 1.376810 2.269021 12 C 2.767105 1.474344 2.170094 3.935122 4.023406 13 O 2.848638 2.431277 3.299395 4.405820 4.618659 14 O 4.056620 2.307131 2.390592 4.700151 4.460063 15 C 5.161298 3.660657 3.801451 5.767357 5.412976 16 H 5.103534 4.011734 4.410112 6.226591 6.038031 17 H 5.532915 4.013569 4.081577 5.560035 5.055439 18 H 5.958151 4.307498 4.254323 6.543259 6.106362 19 C 4.098703 4.123031 4.547635 2.420042 2.718545 20 H 4.944979 4.565342 4.756134 2.580470 2.413712 21 H 3.716417 3.650627 4.211183 2.878330 3.096000 22 H 4.595184 5.016493 5.535843 3.233202 3.687059 11 12 13 14 15 11 O 0.000000 12 C 4.108081 0.000000 13 O 4.190997 1.210362 0.000000 14 O 5.115861 1.377643 2.268374 0.000000 15 C 6.010414 2.413932 2.703239 1.451565 0.000000 16 H 6.258175 2.584493 2.417495 2.108985 1.095799 17 H 5.765508 2.852075 3.040526 2.066265 1.094597 18 H 6.931563 3.237093 3.688695 2.006240 1.095056 19 C 1.453417 4.249238 4.085000 5.141252 5.708963 20 H 2.111530 4.697847 4.690679 5.347299 5.842468 21 H 2.064776 3.445888 3.113549 4.356279 4.794840 22 H 2.008257 5.115796 4.774713 6.102135 6.606557 16 17 18 19 20 16 H 0.000000 17 H 1.805826 0.000000 18 H 1.815484 1.812944 0.000000 19 C 5.902537 5.253946 6.700890 0.000000 20 H 6.191624 5.231416 6.764070 1.095277 0.000000 21 H 4.887181 4.381193 5.832197 1.096038 1.808683 22 H 6.680498 6.154469 7.636219 1.094900 1.814972 21 22 21 H 0.000000 22 H 1.813465 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3897022 0.5781993 0.5079945 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4485364592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000182 0.000032 -0.000095 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218572579877 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000279812 0.000148013 -0.000374103 2 1 0.000033476 0.000036355 -0.000067426 3 6 -0.000193204 -0.000078081 -0.000128784 4 1 -0.000033972 -0.000002537 -0.000021395 5 6 -0.000365060 -0.000154268 0.000235038 6 1 -0.000072138 0.000044498 0.000027320 7 6 -0.000025030 -0.000756194 0.000324293 8 1 0.000032234 -0.000137272 0.000018119 9 6 0.000681314 0.000041286 0.000059364 10 8 0.001830454 0.000109469 0.000602907 11 8 0.000240128 -0.000150788 0.000025749 12 6 -0.000376804 -0.000049195 -0.000015656 13 8 -0.001039834 0.001159578 -0.000535472 14 8 -0.000401593 -0.000528344 0.000061417 15 6 -0.000890423 0.000526185 -0.000741816 16 1 -0.000045606 0.000105200 -0.000058324 17 1 -0.000142815 0.000025612 -0.000102314 18 1 -0.000065519 0.000065215 -0.000067476 19 6 0.000433870 -0.000315322 0.000581389 20 1 0.000042296 0.000007727 0.000067267 21 1 0.000037148 -0.000052595 0.000044039 22 1 0.000041266 -0.000044540 0.000065865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830454 RMS 0.000410694 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 = 0.005974975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.17452 # 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 2.338599 1.093824 0.739923 2 1 0 3.264606 1.318161 1.268342 3 6 0 1.609068 1.994622 0.071570 4 1 0 1.879057 3.049558 -0.001214 5 6 0 0.380108 1.558055 -0.619443 6 1 0 0.421150 1.542765 -1.714994 7 6 0 -0.662249 1.098938 0.082333 8 1 0 -0.718676 1.175767 1.177106 9 6 0 1.898292 -0.328867 0.799294 10 8 0 1.366709 -0.927749 1.701906 11 8 0 2.165683 -0.906125 -0.421686 12 6 0 -1.757746 0.322586 -0.526770 13 8 0 -1.807126 -0.225012 -1.605054 14 8 0 -2.763044 0.201202 0.407306 15 6 0 -3.826997 -0.742029 0.114914 16 1 0 -4.075094 -0.735910 -0.952446 17 1 0 -3.489142 -1.732894 0.434532 18 1 0 -4.656867 -0.377835 0.729576 19 6 0 1.638436 -2.238685 -0.664059 20 1 0 1.639063 -2.836304 0.253852 21 1 0 0.623584 -2.120866 -1.060789 22 1 0 2.323163 -2.643959 -1.416190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089515 0.000000 3 C 1.338038 2.151899 0.000000 4 H 2.141344 2.555240 1.091367 0.000000 5 C 2.428801 3.455664 1.475952 2.203097 0.000000 6 H 3.147185 4.127467 2.192517 2.707943 1.096426 7 C 3.072058 4.107903 2.441567 3.204705 1.337829 8 H 3.089462 3.986871 2.703910 3.412880 2.140341 9 C 1.490451 2.190780 2.451904 3.472022 2.806809 10 O 2.440644 2.972222 3.355143 4.356844 3.541366 11 O 2.319274 3.001878 2.994571 3.988280 3.049520 12 C 4.356530 5.425644 3.806462 4.575906 2.470909 13 O 4.942193 6.029946 4.405476 5.184887 2.989104 14 O 5.189814 6.190440 4.737557 5.461605 3.574167 15 C 6.463402 7.474330 6.086209 6.851910 4.850711 16 H 6.880951 7.938658 6.388592 7.119447 5.022150 17 H 6.484302 7.457700 6.325968 7.202728 5.187707 18 H 7.148596 8.118892 6.732270 7.416156 5.562251 19 C 3.683343 4.362311 4.296848 5.335052 4.000077 20 H 4.021383 4.575058 4.834456 5.896272 4.653816 21 H 4.064243 4.922068 4.380714 5.425144 3.713291 22 H 4.315100 4.877645 4.923393 5.883496 4.697573 6 7 8 9 10 6 H 0.000000 7 C 2.145022 0.000000 8 H 3.130197 1.098916 0.000000 9 C 3.465054 3.018117 3.042234 0.000000 10 O 4.321195 3.293501 3.008161 1.206627 0.000000 11 O 3.273088 3.503072 3.899993 1.376778 2.269024 12 C 2.765556 1.474395 2.170433 3.943279 4.036404 13 O 2.846460 2.431225 3.299594 4.418347 4.637138 14 O 4.055002 2.307570 2.392031 4.707726 4.472738 15 C 5.159031 3.661400 3.803663 5.780832 5.433933 16 H 5.098044 4.010604 4.410787 6.238238 6.057690 17 H 5.535412 4.016795 4.084998 5.579318 5.082695 18 H 5.954064 4.307755 4.257148 6.555713 6.126280 19 C 4.109211 4.121891 4.539202 2.419986 2.718489 20 H 4.953374 4.561972 4.744265 2.579137 2.411145 21 H 3.727085 3.650648 4.204477 2.880287 3.099717 22 H 4.608210 5.016726 5.528859 3.232420 3.685472 11 12 13 14 15 11 O 0.000000 12 C 4.112672 0.000000 13 O 4.200891 1.210371 0.000000 14 O 5.119156 1.377628 2.268266 0.000000 15 C 6.018894 2.413911 2.702864 1.451611 0.000000 16 H 6.265619 2.582967 2.414662 2.109165 1.095831 17 H 5.778729 2.854266 3.043484 2.066080 1.094584 18 H 6.939141 3.236340 3.687123 2.006416 1.095048 19 C 1.453427 4.255938 4.100274 5.145280 5.719942 20 H 2.111698 4.703857 4.706442 5.350565 5.855178 21 H 2.064490 3.453457 3.130309 4.360797 4.805324 22 H 2.008458 5.123014 4.790226 6.106520 6.617105 16 17 18 19 20 16 H 0.000000 17 H 1.805830 0.000000 18 H 1.815454 1.812958 0.000000 19 C 5.914890 5.268281 6.710874 0.000000 20 H 6.206319 5.248681 6.775627 1.095312 0.000000 21 H 4.899736 4.393293 5.841808 1.095993 1.808682 22 H 6.692787 6.167504 7.645943 1.094896 1.814945 21 22 21 H 0.000000 22 H 1.813424 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3906272 0.5762905 0.5066302 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2888456542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218738231933 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 0.000261210 0.000143433 -0.000360157 2 1 0.000031182 0.000035606 -0.000064830 3 6 -0.000194782 -0.000078268 -0.000124793 4 1 -0.000033622 -0.000002673 -0.000020570 5 6 -0.000358861 -0.000151330 0.000224533 6 1 -0.000070768 0.000044060 0.000027049 7 6 -0.000024029 -0.000745919 0.000304696 8 1 0.000031694 -0.000135270 0.000015718 9 6 0.000661516 0.000038373 0.000059713 10 8 0.001798232 0.000098969 0.000586951 11 8 0.000227600 -0.000144256 0.000026546 12 6 -0.000370576 -0.000048499 -0.000022471 13 8 -0.001029024 0.001149239 -0.000525648 14 8 -0.000386941 -0.000522984 0.000058720 15 6 -0.000870923 0.000528593 -0.000715189 16 1 -0.000045620 0.000105108 -0.000055219 17 1 -0.000140103 0.000026829 -0.000100987 18 1 -0.000062797 0.000064854 -0.000063506 19 6 0.000450072 -0.000316011 0.000574414 20 1 0.000045118 0.000007163 0.000066125 21 1 0.000038344 -0.000054206 0.000044272 22 1 0.000043080 -0.000042810 0.000064635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798232 RMS 0.000403646 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 = 0.006127101 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.35171 # 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 2.340779 1.095005 0.736932 2 1 0 3.268076 1.321804 1.262151 3 6 0 1.607370 1.994005 0.070503 4 1 0 1.875675 3.049413 -0.003273 5 6 0 0.377145 1.556810 -0.617606 6 1 0 0.414248 1.547258 -1.713435 7 6 0 -0.662490 1.092639 0.084885 8 1 0 -0.715548 1.162305 1.180252 9 6 0 1.903903 -0.328470 0.799692 10 8 0 1.378004 -0.927232 1.705736 11 8 0 2.167125 -0.907005 -0.421552 12 6 0 -1.760876 0.322301 -0.526766 13 8 0 -1.813669 -0.217847 -1.608648 14 8 0 -2.765387 0.197991 0.407752 15 6 0 -3.834408 -0.737530 0.108933 16 1 0 -4.080300 -0.725337 -0.958917 17 1 0 -3.502909 -1.731699 0.424878 18 1 0 -4.663467 -0.371245 0.723433 19 6 0 1.642319 -2.241386 -0.659214 20 1 0 1.643772 -2.835865 0.260775 21 1 0 0.627365 -2.126450 -1.056407 22 1 0 2.327685 -2.648319 -1.409860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089574 0.000000 3 C 1.337990 2.151702 0.000000 4 H 2.141013 2.554352 1.091474 0.000000 5 C 2.429794 3.456327 1.475835 2.202467 0.000000 6 H 3.149660 4.129077 2.192159 2.704975 1.096499 7 C 3.073238 4.109479 2.442321 3.206090 1.337829 8 H 3.089044 3.987657 2.705405 3.417066 2.140538 9 C 1.490329 2.190488 2.452251 3.472123 2.809627 10 O 2.440279 2.971078 3.355625 4.356845 3.545434 11 O 2.319544 3.002422 2.995213 3.989128 3.051697 12 C 4.360915 5.430432 3.807415 4.575553 2.470505 13 O 4.948209 6.036236 4.406286 5.182999 2.988518 14 O 5.194797 6.196421 4.739241 5.462508 3.573968 15 C 6.471901 7.484387 6.088983 6.852632 4.850673 16 H 6.886204 7.944971 6.387810 7.115871 5.019313 17 H 6.498947 7.474700 6.334146 7.209126 5.191905 18 H 7.156084 8.128100 6.733805 7.415482 5.560895 19 C 3.683555 4.362459 4.297935 5.336410 4.003585 20 H 4.020483 4.574639 4.833753 5.895760 4.655264 21 H 4.065664 4.923365 4.382749 5.427423 3.717736 22 H 4.315247 4.877074 4.925596 5.886165 4.702699 6 7 8 9 10 6 H 0.000000 7 C 2.144761 0.000000 8 H 3.130184 1.098862 0.000000 9 C 3.471778 3.019416 3.037887 0.000000 10 O 4.329280 3.297067 3.004207 1.206649 0.000000 11 O 3.280998 3.501682 3.893280 1.376745 2.269025 12 C 2.764031 1.474446 2.170767 3.951405 4.049440 13 O 2.844326 2.431182 3.299796 4.430879 4.655658 14 O 4.053397 2.307989 2.393428 4.715193 4.485374 15 C 5.156778 3.662126 3.805836 5.794195 5.454816 16 H 5.092637 4.009487 4.411439 6.249872 6.077353 17 H 5.537875 4.020007 4.088426 5.598496 5.109900 18 H 5.949973 4.307960 4.259874 6.567953 6.146009 19 C 4.119875 4.120868 4.530815 2.419934 2.718428 20 H 4.961955 4.558829 4.732567 2.577815 2.408614 21 H 3.738079 3.650864 4.197853 2.882254 3.103388 22 H 4.621284 5.016988 5.521848 3.231627 3.683880 11 12 13 14 15 11 O 0.000000 12 C 4.117214 0.000000 13 O 4.210803 1.210378 0.000000 14 O 5.122347 1.377613 2.268161 0.000000 15 C 6.027316 2.413895 2.702506 1.451654 0.000000 16 H 6.273124 2.581478 2.411910 2.109340 1.095862 17 H 5.791878 2.856435 3.046392 2.065898 1.094571 18 H 6.946584 3.235590 3.685578 2.006588 1.095041 19 C 1.453437 4.262835 4.115822 5.149451 5.731158 20 H 2.111863 4.710186 4.722569 5.354117 5.868264 21 H 2.064206 3.461299 3.147441 4.365495 4.816071 22 H 2.008657 5.130376 4.805988 6.111021 6.627914 16 17 18 19 20 16 H 0.000000 17 H 1.805833 0.000000 18 H 1.815425 1.812972 0.000000 19 C 5.927613 5.282840 6.721018 0.000000 20 H 6.221493 5.266350 6.787465 1.095347 0.000000 21 H 4.912711 4.405587 5.851622 1.095949 1.808679 22 H 6.705481 6.180799 7.655862 1.094893 1.814919 21 22 21 H 0.000000 22 H 1.813385 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3915338 0.5743915 0.5052709 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1292127313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000168 0.000035 -0.000084 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218901032256 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-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 0.000243609 0.000138879 -0.000346547 2 1 0.000029004 0.000034872 -0.000062312 3 6 -0.000196128 -0.000078650 -0.000120846 4 1 -0.000033282 -0.000002818 -0.000019766 5 6 -0.000352616 -0.000148900 0.000214353 6 1 -0.000069358 0.000043477 0.000026758 7 6 -0.000023572 -0.000735084 0.000285550 8 1 0.000031061 -0.000133137 0.000013400 9 6 0.000642532 0.000035490 0.000060133 10 8 0.001765946 0.000089268 0.000571186 11 8 0.000216674 -0.000138582 0.000027832 12 6 -0.000364728 -0.000047447 -0.000029171 13 8 -0.001018213 0.001139045 -0.000515817 14 8 -0.000373210 -0.000517311 0.000055639 15 6 -0.000851445 0.000529892 -0.000688909 16 1 -0.000045600 0.000104885 -0.000052158 17 1 -0.000137320 0.000027964 -0.000099617 18 1 -0.000060139 0.000064325 -0.000059615 19 6 0.000464896 -0.000316093 0.000567129 20 1 0.000047751 0.000006604 0.000064930 21 1 0.000039448 -0.000055581 0.000044520 22 1 0.000044687 -0.000041099 0.000063329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001765946 RMS 0.000396690 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 = 0.006279098 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 14.52891 # 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 2.342849 1.096169 0.734004 2 1 0 3.271376 1.325435 1.256096 3 6 0 1.605633 1.993371 0.069453 4 1 0 1.872265 3.049246 -0.005287 5 6 0 0.374184 1.555562 -0.615822 6 1 0 0.407367 1.551770 -1.711885 7 6 0 -0.662732 1.086325 0.087320 8 1 0 -0.712428 1.148821 1.183224 9 6 0 1.909453 -0.328090 0.800100 10 8 0 1.389289 -0.926768 1.709533 11 8 0 2.168527 -0.907864 -0.421406 12 6 0 -1.764011 0.322021 -0.526815 13 8 0 -1.820259 -0.210622 -1.612246 14 8 0 -2.767683 0.194762 0.408187 15 6 0 -3.841783 -0.732943 0.103071 16 1 0 -4.085600 -0.714604 -0.965198 17 1 0 -3.516630 -1.730396 0.415194 18 1 0 -4.669911 -0.364591 0.717578 19 6 0 1.646394 -2.244135 -0.654347 20 1 0 1.648829 -2.835480 0.267697 21 1 0 0.631298 -2.132265 -1.051933 22 1 0 2.332437 -2.652579 -1.403548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.337942 2.151502 0.000000 4 H 2.140680 2.553453 1.091582 0.000000 5 C 2.430785 3.456987 1.475719 2.201839 0.000000 6 H 3.152148 4.130700 2.191806 2.702006 1.096571 7 C 3.074381 4.111012 2.443058 3.207468 1.337830 8 H 3.088574 3.988383 2.706872 3.421230 2.140732 9 C 1.490206 2.190186 2.452618 3.472237 2.812478 10 O 2.439919 2.969895 3.356170 4.356898 3.549602 11 O 2.319808 3.002985 2.995824 3.989943 3.053839 12 C 4.365234 5.435139 3.808339 4.575178 2.470106 13 O 4.954197 6.042484 4.407089 5.181100 2.987951 14 O 5.199638 6.202226 4.740847 5.463347 3.573752 15 C 6.480231 7.494225 6.091654 6.853250 4.850612 16 H 6.891382 7.951163 6.386999 7.112254 5.016512 17 H 6.513418 7.491479 6.342204 7.215399 5.196051 18 H 7.163302 8.136967 6.735170 7.414641 5.559483 19 C 3.683776 4.362590 4.299071 5.337807 4.007206 20 H 4.019574 4.574146 4.833112 5.895291 4.656885 21 H 4.067157 4.924703 4.384941 5.429873 3.722414 22 H 4.315362 4.876465 4.927761 5.888777 4.707835 6 7 8 9 10 6 H 0.000000 7 C 2.144503 0.000000 8 H 3.130170 1.098809 0.000000 9 C 3.478535 3.020722 3.033531 0.000000 10 O 4.337444 3.300744 3.000381 1.206671 0.000000 11 O 3.288894 3.500232 3.886476 1.376712 2.269025 12 C 2.762528 1.474496 2.171097 3.959505 4.062515 13 O 2.842231 2.431145 3.300004 4.443418 4.674215 14 O 4.051805 2.308389 2.394783 4.722560 4.497972 15 C 5.154537 3.662833 3.807969 5.807449 5.475619 16 H 5.087313 4.008386 4.412069 6.261495 6.097016 17 H 5.540292 4.023201 4.091859 5.617561 5.137040 18 H 5.945880 4.308116 4.262501 6.579983 6.165544 19 C 4.130675 4.119963 4.522484 2.419885 2.718361 20 H 4.970709 4.555920 4.721057 2.576506 2.406125 21 H 3.749373 3.651265 4.191307 2.884225 3.107004 22 H 4.634384 5.017283 5.514819 3.230825 3.682286 11 12 13 14 15 11 O 0.000000 12 C 4.121721 0.000000 13 O 4.220742 1.210385 0.000000 14 O 5.125445 1.377600 2.268060 0.000000 15 C 6.035686 2.413885 2.702163 1.451696 0.000000 16 H 6.280698 2.580028 2.409240 2.109511 1.095892 17 H 5.804953 2.858578 3.049245 2.065721 1.094558 18 H 6.953897 3.234843 3.684061 2.006756 1.095034 19 C 1.453446 4.269927 4.131638 5.153763 5.742601 20 H 2.112026 4.716836 4.739055 5.357956 5.881716 21 H 2.063927 3.469405 3.164932 4.370364 4.827069 22 H 2.008855 5.137877 4.821990 6.115632 6.638967 16 17 18 19 20 16 H 0.000000 17 H 1.805835 0.000000 18 H 1.815396 1.812986 0.000000 19 C 5.940694 5.297609 6.731313 0.000000 20 H 6.237133 5.284405 6.799572 1.095381 0.000000 21 H 4.926095 4.418062 5.861627 1.095905 1.808675 22 H 6.718563 6.194339 7.665960 1.094890 1.814892 21 22 21 H 0.000000 22 H 1.813348 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3924235 0.5725018 0.5039161 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9696118987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000162 0.000036 -0.000079 Rot= 1.000000 0.000028 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219061006837 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=2.49D-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 0.000226949 0.000134329 -0.000333268 2 1 0.000026931 0.000034151 -0.000059868 3 6 -0.000197229 -0.000079212 -0.000116972 4 1 -0.000032949 -0.000002972 -0.000018986 5 6 -0.000346315 -0.000146939 0.000204468 6 1 -0.000067912 0.000042757 0.000026443 7 6 -0.000023611 -0.000723684 0.000266874 8 1 0.000030341 -0.000130875 0.000011174 9 6 0.000624297 0.000032657 0.000060611 10 8 0.001733598 0.000080304 0.000555627 11 8 0.000207201 -0.000133678 0.000029539 12 6 -0.000359226 -0.000046060 -0.000035734 13 8 -0.001007353 0.001128959 -0.000505934 14 8 -0.000360330 -0.000511355 0.000052235 15 6 -0.000832010 0.000530128 -0.000663017 16 1 -0.000045540 0.000104540 -0.000049145 17 1 -0.000134475 0.000029019 -0.000098209 18 1 -0.000057545 0.000063635 -0.000055812 19 6 0.000478406 -0.000315615 0.000559555 20 1 0.000050206 0.000006056 0.000063689 21 1 0.000040466 -0.000056734 0.000044774 22 1 0.000046101 -0.000039410 0.000061955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733598 RMS 0.000389812 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 = 0.006428224 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.70610 # 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 2.344813 1.097316 0.731138 2 1 0 3.274510 1.329056 1.250177 3 6 0 1.603857 1.992719 0.068419 4 1 0 1.868829 3.049056 -0.007256 5 6 0 0.371228 1.554307 -0.614093 6 1 0 0.400514 1.556288 -1.710342 7 6 0 -0.662981 1.080001 0.089637 8 1 0 -0.709326 1.135329 1.186021 9 6 0 1.914944 -0.327728 0.800518 10 8 0 1.400562 -0.926352 1.713298 11 8 0 2.169897 -0.908706 -0.421245 12 6 0 -1.767154 0.321749 -0.526919 13 8 0 -1.826896 -0.203334 -1.615847 14 8 0 -2.769938 0.191515 0.408609 15 6 0 -3.849118 -0.728275 0.097330 16 1 0 -4.090992 -0.703718 -0.971286 17 1 0 -3.530298 -1.728988 0.405481 18 1 0 -4.676199 -0.357888 0.712013 19 6 0 1.650656 -2.246928 -0.649461 20 1 0 1.654227 -2.835152 0.274614 21 1 0 0.635379 -2.138296 -1.047365 22 1 0 2.337407 -2.656738 -1.397263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089698 0.000000 3 C 1.337894 2.151298 0.000000 4 H 2.140345 2.552544 1.091690 0.000000 5 C 2.431774 3.457642 1.475602 2.201212 0.000000 6 H 3.154644 4.132331 2.191459 2.699038 1.096642 7 C 3.075492 4.112507 2.443780 3.208836 1.337831 8 H 3.088062 3.989060 2.708315 3.425368 2.140923 9 C 1.490084 2.189874 2.453001 3.472362 2.815357 10 O 2.439566 2.968675 3.356774 4.357000 3.553864 11 O 2.320067 3.003565 2.996404 3.990729 3.055951 12 C 4.369495 5.439771 3.809236 4.574782 2.469712 13 O 4.960160 6.048690 4.407886 5.179188 2.987401 14 O 5.204342 6.207865 4.742378 5.464123 3.573520 15 C 6.488395 7.503848 6.094225 6.853764 4.850528 16 H 6.896488 7.957241 6.386161 7.108595 5.013748 17 H 6.527708 7.508033 6.350138 7.221539 5.200141 18 H 7.170258 8.145500 6.736369 7.413637 5.558019 19 C 3.684003 4.362705 4.300250 5.339240 4.010933 20 H 4.018660 4.573584 4.832535 5.894864 4.658674 21 H 4.068712 4.926078 4.387278 5.432481 3.727308 22 H 4.315445 4.875823 4.929885 5.891330 4.712973 6 7 8 9 10 6 H 0.000000 7 C 2.144248 0.000000 8 H 3.130155 1.098756 0.000000 9 C 3.485316 3.022043 3.029181 0.000000 10 O 4.345677 3.304532 2.996694 1.206693 0.000000 11 O 3.296768 3.498736 3.879602 1.376678 2.269022 12 C 2.761044 1.474546 2.171422 3.967587 4.075629 13 O 2.840168 2.431115 3.300219 4.455968 4.692808 14 O 4.050226 2.308770 2.396095 4.729833 4.510533 15 C 5.152308 3.663521 3.810060 5.820594 5.496337 16 H 5.082072 4.007301 4.412678 6.273110 6.116675 17 H 5.542656 4.026373 4.095294 5.636510 5.164106 18 H 5.941792 4.308224 4.265027 6.591806 6.184881 19 C 4.141591 4.119180 4.514219 2.419839 2.718290 20 H 4.979618 4.553251 4.709752 2.575214 2.403679 21 H 3.760938 3.651842 4.184837 2.886193 3.110558 22 H 4.647489 5.017610 5.507785 3.230016 3.680693 11 12 13 14 15 11 O 0.000000 12 C 4.126204 0.000000 13 O 4.230718 1.210391 0.000000 14 O 5.128461 1.377588 2.267963 0.000000 15 C 6.044007 2.413879 2.701837 1.451736 0.000000 16 H 6.288346 2.578617 2.406652 2.109676 1.095922 17 H 5.817952 2.860694 3.052043 2.065548 1.094545 18 H 6.961086 3.234100 3.682574 2.006920 1.095028 19 C 1.453455 4.277212 4.147716 5.158214 5.754261 20 H 2.112186 4.723805 4.755894 5.362081 5.895521 21 H 2.063652 3.477765 3.182774 4.375393 4.838306 22 H 2.009050 5.145512 4.838221 6.120350 6.650253 16 17 18 19 20 16 H 0.000000 17 H 1.805836 0.000000 18 H 1.815369 1.812999 0.000000 19 C 5.954123 5.312575 6.741749 0.000000 20 H 6.253225 5.302833 6.811935 1.095416 0.000000 21 H 4.939877 4.430707 5.871809 1.095862 1.808670 22 H 6.732017 6.208105 7.676225 1.094887 1.814866 21 22 21 H 0.000000 22 H 1.813314 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3932979 0.5706210 0.5025655 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8100178188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219218177375 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 0.000211176 0.000129795 -0.000320320 2 1 0.000024960 0.000033440 -0.000057494 3 6 -0.000198083 -0.000079938 -0.000113188 4 1 -0.000032620 -0.000003133 -0.000018230 5 6 -0.000339950 -0.000145407 0.000194851 6 1 -0.000066430 0.000041909 0.000026099 7 6 -0.000024115 -0.000711727 0.000248688 8 1 0.000029540 -0.000128490 0.000009042 9 6 0.000606750 0.000029866 0.000061139 10 8 0.001701190 0.000072020 0.000540286 11 8 0.000199033 -0.000129473 0.000031604 12 6 -0.000354035 -0.000044357 -0.000042125 13 8 -0.000996403 0.001118942 -0.000495970 14 8 -0.000348234 -0.000505142 0.000048559 15 6 -0.000812631 0.000529349 -0.000637555 16 1 -0.000045441 0.000104079 -0.000046181 17 1 -0.000131577 0.000029994 -0.000096769 18 1 -0.000055017 0.000062794 -0.000052103 19 6 0.000490668 -0.000314612 0.000551712 20 1 0.000052489 0.000005518 0.000062405 21 1 0.000041400 -0.000057682 0.000045033 22 1 0.000047332 -0.000037745 0.000060519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701190 RMS 0.000383000 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= -0.0000004815 Current lowest Hessian eigenvalue = 0.0000007221 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 = 0.006574900 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 14.88330 # 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 2.346674 1.098445 0.728334 2 1 0 3.277482 1.332666 1.244393 3 6 0 1.602043 1.992046 0.067400 4 1 0 1.865363 3.048842 -0.009181 5 6 0 0.368276 1.553043 -0.612417 6 1 0 0.393694 1.560797 -1.708807 7 6 0 -0.663240 1.073672 0.091837 8 1 0 -0.706252 1.121842 1.188641 9 6 0 1.920378 -0.327383 0.800947 10 8 0 1.411820 -0.925983 1.717029 11 8 0 2.171241 -0.909536 -0.421066 12 6 0 -1.770307 0.321488 -0.527078 13 8 0 -1.833579 -0.195981 -1.619451 14 8 0 -2.772154 0.188251 0.409016 15 6 0 -3.856413 -0.723533 0.091711 16 1 0 -4.096474 -0.692687 -0.977180 17 1 0 -3.543904 -1.727478 0.395742 18 1 0 -4.682332 -0.351149 0.706740 19 6 0 1.655101 -2.249763 -0.644559 20 1 0 1.659961 -2.834881 0.281520 21 1 0 0.639604 -2.144530 -1.042697 22 1 0 2.342583 -2.660794 -1.391012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089762 0.000000 3 C 1.337846 2.151090 0.000000 4 H 2.140009 2.551624 1.091798 0.000000 5 C 2.432762 3.458293 1.475485 2.200587 0.000000 6 H 3.157144 4.133965 2.191117 2.696075 1.096712 7 C 3.076577 4.113971 2.444487 3.210193 1.337833 8 H 3.087521 3.989698 2.709734 3.429477 2.141111 9 C 1.489962 2.189552 2.453401 3.472496 2.818265 10 O 2.439217 2.967420 3.357432 4.357148 3.558212 11 O 2.320320 3.004163 2.996958 3.991487 3.058037 12 C 4.373700 5.444334 3.810106 4.574361 2.469321 13 O 4.966099 6.054858 4.408676 5.177260 2.986865 14 O 5.208917 6.213344 4.743836 5.464837 3.573274 15 C 6.496397 7.513261 6.096695 6.854175 4.850421 16 H 6.901528 7.963207 6.385298 7.104897 5.011022 17 H 6.541817 7.524361 6.357942 7.227543 5.204167 18 H 7.176957 8.153708 6.737409 7.412476 5.556507 19 C 3.684237 4.362804 4.301469 5.340705 4.014758 20 H 4.017744 4.572959 4.832021 5.894480 4.660627 21 H 4.070322 4.927481 4.389745 5.435233 3.732399 22 H 4.315498 4.875153 4.931965 5.893822 4.718105 6 7 8 9 10 6 H 0.000000 7 C 2.143996 0.000000 8 H 3.130138 1.098704 0.000000 9 C 3.492113 3.023389 3.024855 0.000000 10 O 4.353965 3.308436 2.993161 1.206715 0.000000 11 O 3.304617 3.497209 3.872676 1.376644 2.269018 12 C 2.759578 1.474596 2.171744 3.975657 4.088782 13 O 2.838132 2.431093 3.300440 4.468533 4.711434 14 O 4.048660 2.309132 2.397366 4.737019 4.523058 15 C 5.150090 3.664191 3.812109 5.833632 5.516966 16 H 5.076915 4.006234 4.413264 6.284719 6.136325 17 H 5.544958 4.029519 4.098730 5.655337 5.191088 18 H 5.937713 4.308285 4.267452 6.603425 6.204015 19 C 4.152606 4.118520 4.506033 2.419794 2.718212 20 H 4.988669 4.550828 4.698669 2.573940 2.401281 21 H 3.772747 3.652588 4.178443 2.888153 3.114043 22 H 4.660579 5.017973 5.500759 3.229202 3.679104 11 12 13 14 15 11 O 0.000000 12 C 4.130673 0.000000 13 O 4.240739 1.210395 0.000000 14 O 5.131406 1.377578 2.267870 0.000000 15 C 6.052284 2.413877 2.701526 1.451774 0.000000 16 H 6.296073 2.577245 2.404147 2.109837 1.095951 17 H 5.830874 2.862779 3.054783 2.065379 1.094532 18 H 6.968157 3.233363 3.681119 2.007080 1.095022 19 C 1.453464 4.284688 4.164050 5.162801 5.766129 20 H 2.112343 4.731093 4.773081 5.366491 5.909669 21 H 2.063383 3.486371 3.200956 4.380575 4.849771 22 H 2.009243 5.153277 4.854669 6.125169 6.661756 16 17 18 19 20 16 H 0.000000 17 H 1.805835 0.000000 18 H 1.815341 1.813013 0.000000 19 C 5.967891 5.327726 6.752318 0.000000 20 H 6.269757 5.321616 6.824545 1.095450 0.000000 21 H 4.954046 4.443510 5.882155 1.095820 1.808663 22 H 6.745825 6.222082 7.686641 1.094884 1.814840 21 22 21 H 0.000000 22 H 1.813281 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3941583 0.5687484 0.5012185 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6504054239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000149 0.000038 -0.000068 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219372562032 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=4.31D-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 0.000196243 0.000125275 -0.000307697 2 1 0.000023084 0.000032738 -0.000055191 3 6 -0.000198685 -0.000080806 -0.000109510 4 1 -0.000032293 -0.000003303 -0.000017502 5 6 -0.000333512 -0.000144262 0.000185476 6 1 -0.000064912 0.000040941 0.000025721 7 6 -0.000025051 -0.000699230 0.000231005 8 1 0.000028664 -0.000125986 0.000007008 9 6 0.000589830 0.000027114 0.000061706 10 8 0.001668725 0.000064367 0.000525171 11 8 0.000192041 -0.000125884 0.000033965 12 6 -0.000349109 -0.000042356 -0.000048319 13 8 -0.000985329 0.001108958 -0.000485896 14 8 -0.000336869 -0.000498694 0.000044661 15 6 -0.000793327 0.000527598 -0.000612557 16 1 -0.000045301 0.000103508 -0.000043267 17 1 -0.000128636 0.000030891 -0.000095302 18 1 -0.000052555 0.000061810 -0.000048496 19 6 0.000501735 -0.000313130 0.000543619 20 1 0.000054610 0.000004994 0.000061084 21 1 0.000042254 -0.000058439 0.000045289 22 1 0.000048390 -0.000036107 0.000059030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668725 RMS 0.000376244 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 = 0.006719499 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.06049 # 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 2.348436 1.099555 0.725591 2 1 0 3.280298 1.336266 1.238741 3 6 0 1.600192 1.991350 0.066397 4 1 0 1.861869 3.048602 -0.011063 5 6 0 0.365330 1.551764 -0.610795 6 1 0 0.386910 1.565284 -1.707280 7 6 0 -0.663514 1.067345 0.093918 8 1 0 -0.703213 1.108376 1.191086 9 6 0 1.925760 -0.327057 0.801387 10 8 0 1.423061 -0.925659 1.720727 11 8 0 2.172566 -0.910355 -0.420867 12 6 0 -1.773473 0.321242 -0.527291 13 8 0 -1.840308 -0.188562 -1.623055 14 8 0 -2.774336 0.184972 0.409406 15 6 0 -3.863664 -0.718724 0.086215 16 1 0 -4.102044 -0.681518 -0.982879 17 1 0 -3.557440 -1.725869 0.385980 18 1 0 -4.688311 -0.344390 0.701758 19 6 0 1.659724 -2.252635 -0.639643 20 1 0 1.666023 -2.834668 0.288410 21 1 0 0.643968 -2.150953 -1.037928 22 1 0 2.347956 -2.664746 -1.384804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089827 0.000000 3 C 1.337798 2.150879 0.000000 4 H 2.139671 2.550695 1.091906 0.000000 5 C 2.433748 3.458940 1.475368 2.199963 0.000000 6 H 3.159644 4.135600 2.190780 2.693120 1.096781 7 C 3.077643 4.115409 2.445180 3.211536 1.337834 8 H 3.086960 3.990309 2.711133 3.433553 2.141296 9 C 1.489839 2.189222 2.453817 3.472641 2.821200 10 O 2.438873 2.966132 3.358143 4.357339 3.562641 11 O 2.320568 3.004776 2.997488 3.992220 3.060099 12 C 4.377856 5.448830 3.810950 4.573915 2.468934 13 O 4.972018 6.060989 4.409456 5.175314 2.986343 14 O 5.213370 6.218671 4.745224 5.465489 3.573014 15 C 6.504239 7.522466 6.099067 6.854484 4.850291 16 H 6.906503 7.969067 6.384411 7.101161 5.008335 17 H 6.555740 7.540460 6.365612 7.233404 5.208124 18 H 7.183408 8.161598 6.738296 7.411166 5.554951 19 C 3.684476 4.362888 4.302725 5.342199 4.018673 20 H 4.016830 4.572275 4.831570 5.894142 4.662741 21 H 4.071979 4.928910 4.392331 5.438117 3.737672 22 H 4.315522 4.874458 4.934001 5.896253 4.723225 6 7 8 9 10 6 H 0.000000 7 C 2.143746 0.000000 8 H 3.130121 1.098653 0.000000 9 C 3.498918 3.024766 3.020569 0.000000 10 O 4.362297 3.312457 2.989793 1.206738 0.000000 11 O 3.312433 3.495662 3.865718 1.376610 2.269013 12 C 2.758128 1.474646 2.172063 3.983718 4.101973 13 O 2.836118 2.431078 3.300670 4.481113 4.730092 14 O 4.047109 2.309477 2.398593 4.744126 4.535550 15 C 5.147883 3.664842 3.814117 5.846564 5.537502 16 H 5.071842 4.005185 4.413830 6.296322 6.155963 17 H 5.547190 4.032636 4.102164 5.674040 5.217977 18 H 5.933649 4.308301 4.269775 6.614845 6.222945 19 C 4.163701 4.117986 4.497937 2.419750 2.718128 20 H 4.997848 4.548656 4.687825 2.572687 2.398932 21 H 3.784776 3.653495 4.172125 2.890098 3.117452 22 H 4.673633 5.018374 5.493751 3.228385 3.677523 11 12 13 14 15 11 O 0.000000 12 C 4.135140 0.000000 13 O 4.250812 1.210399 0.000000 14 O 5.134290 1.377569 2.267781 0.000000 15 C 6.060523 2.413880 2.701230 1.451811 0.000000 16 H 6.303884 2.575914 2.401724 2.109993 1.095979 17 H 5.843718 2.864833 3.057463 2.065215 1.094520 18 H 6.975116 3.232632 3.679695 2.007236 1.095017 19 C 1.453473 4.292355 4.180637 5.167525 5.778198 20 H 2.112496 4.738699 4.790609 5.371187 5.924149 21 H 2.063118 3.495215 3.219470 4.385901 4.861454 22 H 2.009433 5.161166 4.871326 6.130086 6.673465 16 17 18 19 20 16 H 0.000000 17 H 1.805834 0.000000 18 H 1.815315 1.813027 0.000000 19 C 5.981988 5.343050 6.763009 0.000000 20 H 6.286718 5.340742 6.837390 1.095483 0.000000 21 H 4.968592 4.456461 5.892655 1.095778 1.808655 22 H 6.759973 6.236255 7.697198 1.094881 1.814814 21 22 21 H 0.000000 22 H 1.813251 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3950061 0.5668837 0.4998750 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4907502026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219524176024 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-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=3.69D-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 0.000182105 0.000120776 -0.000295400 2 1 0.000021300 0.000032045 -0.000052953 3 6 -0.000199034 -0.000081806 -0.000105949 4 1 -0.000031962 -0.000003480 -0.000016801 5 6 -0.000326997 -0.000143465 0.000176320 6 1 -0.000063362 0.000039864 0.000025308 7 6 -0.000026384 -0.000686210 0.000213841 8 1 0.000027720 -0.000123368 0.000005075 9 6 0.000573485 0.000024402 0.000062300 10 8 0.001636210 0.000057295 0.000510293 11 8 0.000186098 -0.000122849 0.000036573 12 6 -0.000344419 -0.000040075 -0.000054291 13 8 -0.000974100 0.001098976 -0.000475695 14 8 -0.000326176 -0.000492027 0.000040582 15 6 -0.000774110 0.000524920 -0.000588050 16 1 -0.000045120 0.000102832 -0.000040405 17 1 -0.000125656 0.000031711 -0.000093811 18 1 -0.000050158 0.000060691 -0.000044995 19 6 0.000511664 -0.000311201 0.000535294 20 1 0.000056577 0.000004487 0.000059730 21 1 0.000043031 -0.000059020 0.000045542 22 1 0.000049286 -0.000034497 0.000057493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636210 RMS 0.000369536 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 = 0.006862420 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.23769 # 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 2.350102 1.100646 0.722910 2 1 0 3.282962 1.339855 1.233221 3 6 0 1.598305 1.990630 0.065409 4 1 0 1.858346 3.048335 -0.012903 5 6 0 0.362390 1.550467 -0.609226 6 1 0 0.380168 1.569735 -1.705762 7 6 0 -0.663805 1.061024 0.095881 8 1 0 -0.700219 1.094945 1.193355 9 6 0 1.931092 -0.326750 0.801841 10 8 0 1.434285 -0.925376 1.724392 11 8 0 2.173878 -0.911169 -0.420645 12 6 0 -1.776654 0.321014 -0.527559 13 8 0 -1.847085 -0.181074 -1.626659 14 8 0 -2.776486 0.181679 0.409776 15 6 0 -3.870872 -0.713853 0.080842 16 1 0 -4.107701 -0.670219 -0.988382 17 1 0 -3.570899 -1.724164 0.376196 18 1 0 -4.694137 -0.337624 0.697070 19 6 0 1.664521 -2.255542 -0.634713 20 1 0 1.672409 -2.834512 0.295280 21 1 0 0.648469 -2.157554 -1.033054 22 1 0 2.353516 -2.668594 -1.378645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089893 0.000000 3 C 1.337751 2.150665 0.000000 4 H 2.139332 2.549757 1.092014 0.000000 5 C 2.434733 3.459583 1.475251 2.199340 0.000000 6 H 3.162140 4.137231 2.190447 2.690175 1.096849 7 C 3.078696 4.116826 2.445861 3.212862 1.337836 8 H 3.086391 3.990902 2.712513 3.437593 2.141479 9 C 1.489717 2.188884 2.454247 3.472794 2.824160 10 O 2.438534 2.964815 3.358901 4.357568 3.567146 11 O 2.320812 3.005403 2.997994 3.992930 3.062141 12 C 4.381964 5.453265 3.811769 4.573443 2.468549 13 O 4.977916 6.067085 4.410227 5.173346 2.985830 14 O 5.217706 6.223853 4.746545 5.466081 3.572742 15 C 6.511926 7.531470 6.101342 6.854691 4.850139 16 H 6.911418 7.974824 6.383502 7.097388 5.005688 17 H 6.569476 7.556329 6.373143 7.239119 5.212008 18 H 7.189617 8.169180 6.739035 7.409711 5.553356 19 C 3.684719 4.362958 4.304013 5.343719 4.022673 20 H 4.015918 4.571537 4.831183 5.893848 4.665011 21 H 4.073675 4.930357 4.395024 5.441120 3.743112 22 H 4.315519 4.873743 4.935990 5.898620 4.728326 6 7 8 9 10 6 H 0.000000 7 C 2.143498 0.000000 8 H 3.130102 1.098601 0.000000 9 C 3.505723 3.026183 3.016338 0.000000 10 O 4.370663 3.316597 2.986604 1.206760 0.000000 11 O 3.320211 3.494108 3.858746 1.376577 2.269005 12 C 2.756692 1.474696 2.172378 3.991777 4.115204 13 O 2.834122 2.431070 3.300909 4.493713 4.748780 14 O 4.045573 2.309805 2.399778 4.751158 4.548008 15 C 5.145685 3.665474 3.816082 5.859392 5.557940 16 H 5.066853 4.004154 4.414375 6.307923 6.175585 17 H 5.549347 4.035721 4.105597 5.692613 5.244765 18 H 5.929603 4.308274 4.271995 6.626067 6.241667 19 C 4.174859 4.117582 4.489943 2.419708 2.718037 20 H 5.007140 4.546742 4.677236 2.571457 2.396636 21 H 3.796999 3.654559 4.165886 2.892024 3.120781 22 H 4.686634 5.018815 5.486775 3.227567 3.675953 11 12 13 14 15 11 O 0.000000 12 C 4.139615 0.000000 13 O 4.260945 1.210402 0.000000 14 O 5.137121 1.377561 2.267695 0.000000 15 C 6.068726 2.413887 2.700949 1.451846 0.000000 16 H 6.311784 2.574622 2.399384 2.110144 1.096007 17 H 5.856482 2.866852 3.060080 2.065056 1.094508 18 H 6.981968 3.231908 3.678305 2.007387 1.095011 19 C 1.453482 4.300210 4.197470 5.172382 5.790458 20 H 2.112645 4.746625 4.808474 5.376168 5.938952 21 H 2.062860 3.504289 3.238306 4.391364 4.873344 22 H 2.009621 5.169178 4.888181 6.135097 6.685366 16 17 18 19 20 16 H 0.000000 17 H 1.805832 0.000000 18 H 1.815289 1.813041 0.000000 19 C 5.996405 5.358537 6.773816 0.000000 20 H 6.304096 5.360196 6.850460 1.095517 0.000000 21 H 4.983504 4.469550 5.903297 1.095737 1.808645 22 H 6.774447 6.250608 7.707881 1.094879 1.814789 21 22 21 H 0.000000 22 H 1.813224 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3958425 0.5650263 0.4985344 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3310282132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219673032165 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=1.56D-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 0.000168712 0.000116277 -0.000283419 2 1 0.000019599 0.000031357 -0.000050781 3 6 -0.000199127 -0.000082916 -0.000102521 4 1 -0.000031627 -0.000003662 -0.000016130 5 6 -0.000320404 -0.000142981 0.000167370 6 1 -0.000061781 0.000038684 0.000024856 7 6 -0.000028066 -0.000672672 0.000197214 8 1 0.000026715 -0.000120645 0.000003247 9 6 0.000557671 0.000021752 0.000062918 10 8 0.001603653 0.000050756 0.000495657 11 8 0.000181092 -0.000120307 0.000039370 12 6 -0.000339948 -0.000037537 -0.000060036 13 8 -0.000962691 0.001088963 -0.000465349 14 8 -0.000316104 -0.000485159 0.000036362 15 6 -0.000754991 0.000521353 -0.000564064 16 1 -0.000044895 0.000102058 -0.000037596 17 1 -0.000122646 0.000032455 -0.000092302 18 1 -0.000047828 0.000059446 -0.000041604 19 6 0.000520508 -0.000308866 0.000526759 20 1 0.000058395 0.000003998 0.000058347 21 1 0.000043736 -0.000059439 0.000045787 22 1 0.000050028 -0.000032918 0.000055916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603653 RMS 0.000362870 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 = 0.007003926 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.41489 # 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 2.351675 1.101716 0.720288 2 1 0 3.285478 1.343434 1.227831 3 6 0 1.596384 1.989884 0.064435 4 1 0 1.854794 3.048040 -0.014704 5 6 0 0.359457 1.549149 -0.607711 6 1 0 0.373474 1.574138 -1.704254 7 6 0 -0.664117 1.054716 0.097727 8 1 0 -0.697277 1.081563 1.195448 9 6 0 1.936376 -0.326462 0.802308 10 8 0 1.445489 -0.925133 1.728023 11 8 0 2.175183 -0.911979 -0.420399 12 6 0 -1.779852 0.320805 -0.527882 13 8 0 -1.853908 -0.173516 -1.630261 14 8 0 -2.778606 0.178372 0.410126 15 6 0 -3.878035 -0.708927 0.075593 16 1 0 -4.113442 -0.658794 -0.993687 17 1 0 -3.584273 -1.722367 0.366391 18 1 0 -4.699813 -0.330865 0.692674 19 6 0 1.669489 -2.258482 -0.629773 20 1 0 1.679115 -2.834415 0.302126 21 1 0 0.653102 -2.164320 -1.028072 22 1 0 2.359252 -2.672336 -1.372542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089961 0.000000 3 C 1.337703 2.150448 0.000000 4 H 2.138991 2.548810 1.092123 0.000000 5 C 2.435717 3.460222 1.475133 2.198719 0.000000 6 H 3.164628 4.138854 2.190118 2.687243 1.096917 7 C 3.079739 4.118227 2.446531 3.214170 1.337838 8 H 3.085821 3.991486 2.713875 3.441593 2.141660 9 C 1.489595 2.188538 2.454691 3.472956 2.827144 10 O 2.438200 2.963469 3.359705 4.357835 3.571721 11 O 2.321052 3.006044 2.998480 3.993618 3.064164 12 C 4.386031 5.457642 3.812562 4.572943 2.468165 13 O 4.983797 6.073147 4.410987 5.171355 2.985325 14 O 5.221930 6.228895 4.747802 5.466614 3.572459 15 C 6.519459 7.540275 6.103521 6.854799 4.849963 16 H 6.916274 7.980481 6.382573 7.093579 5.003080 17 H 6.583021 7.571968 6.380533 7.244685 5.215812 18 H 7.195591 8.176462 6.739633 7.408120 5.551726 19 C 3.684966 4.363016 4.305331 5.345261 4.026751 20 H 4.015013 4.570750 4.830860 5.893600 4.667434 21 H 4.075403 4.931819 4.397814 5.444233 3.748704 22 H 4.315491 4.873011 4.937931 5.900923 4.733401 6 7 8 9 10 6 H 0.000000 7 C 2.143252 0.000000 8 H 3.130082 1.098550 0.000000 9 C 3.512520 3.027647 3.012178 0.000000 10 O 4.379052 3.320859 2.983606 1.206783 0.000000 11 O 3.327945 3.492559 3.851778 1.376543 2.268996 12 C 2.755268 1.474746 2.172691 3.999838 4.128473 13 O 2.832137 2.431069 3.301159 4.506333 4.767496 14 O 4.044054 2.310116 2.400920 4.758122 4.560434 15 C 5.143497 3.666087 3.818003 5.872117 5.578277 16 H 5.061947 4.003142 4.414900 6.319520 6.195188 17 H 5.551421 4.038773 4.109027 5.711054 5.271445 18 H 5.925583 4.308206 4.274111 6.637095 6.260178 19 C 4.186064 4.117311 4.482065 2.419666 2.717940 20 H 5.016533 4.545092 4.666921 2.570252 2.394394 21 H 3.809394 3.655774 4.159726 2.893926 3.124024 22 H 4.699562 5.019299 5.479844 3.226751 3.674396 11 12 13 14 15 11 O 0.000000 12 C 4.144105 0.000000 13 O 4.271144 1.210404 0.000000 14 O 5.139909 1.377555 2.267613 0.000000 15 C 6.076897 2.413898 2.700683 1.451879 0.000000 16 H 6.319776 2.573370 2.397126 2.110290 1.096034 17 H 5.869165 2.868835 3.062633 2.064902 1.094496 18 H 6.988719 3.231192 3.676949 2.007533 1.095007 19 C 1.453490 4.308254 4.214544 5.177373 5.802902 20 H 2.112791 4.754869 4.826672 5.381434 5.954069 21 H 2.062609 3.513588 3.257458 4.396958 4.885432 22 H 2.009804 5.177308 4.905226 6.140197 6.697448 16 17 18 19 20 16 H 0.000000 17 H 1.805829 0.000000 18 H 1.815264 1.813055 0.000000 19 C 6.011133 5.374177 6.784731 0.000000 20 H 6.321881 5.379966 6.863746 1.095549 0.000000 21 H 4.998773 4.482767 5.914070 1.095696 1.808634 22 H 6.789230 6.265127 7.718678 1.094876 1.814764 21 22 21 H 0.000000 22 H 1.813198 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3966689 0.5631759 0.4971964 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1712160040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219819141438 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 0.000156030 0.000111806 -0.000271756 2 1 0.000017982 0.000030674 -0.000048670 3 6 -0.000198966 -0.000084122 -0.000099230 4 1 -0.000031286 -0.000003850 -0.000015488 5 6 -0.000313727 -0.000142769 0.000158603 6 1 -0.000060172 0.000037413 0.000024362 7 6 -0.000030078 -0.000658651 0.000181130 8 1 0.000025654 -0.000117822 0.000001526 9 6 0.000542341 0.000019136 0.000063547 10 8 0.001571059 0.000044712 0.000481268 11 8 0.000176912 -0.000118197 0.000042316 12 6 -0.000335653 -0.000034753 -0.000065521 13 8 -0.000951083 0.001078892 -0.000454850 14 8 -0.000306607 -0.000478105 0.000032031 15 6 -0.000735983 0.000516944 -0.000540616 16 1 -0.000044628 0.000101190 -0.000034841 17 1 -0.000119613 0.000033126 -0.000090778 18 1 -0.000045563 0.000058083 -0.000038327 19 6 0.000528313 -0.000306157 0.000518031 20 1 0.000060074 0.000003529 0.000056937 21 1 0.000044370 -0.000059709 0.000046022 22 1 0.000050625 -0.000031370 0.000054303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571059 RMS 0.000356239 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 = 0.007144818 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.59208 # 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 2.353159 1.102765 0.717727 2 1 0 3.287850 1.347002 1.222570 3 6 0 1.594430 1.989110 0.063474 4 1 0 1.851212 3.047714 -0.016467 5 6 0 0.356532 1.547807 -0.606251 6 1 0 0.366832 1.578480 -1.702758 7 6 0 -0.664454 1.048426 0.099456 8 1 0 -0.694395 1.068243 1.197368 9 6 0 1.941614 -0.326194 0.802789 10 8 0 1.456671 -0.924927 1.731621 11 8 0 2.176486 -0.912789 -0.420126 12 6 0 -1.783068 0.320621 -0.528259 13 8 0 -1.860778 -0.165885 -1.633859 14 8 0 -2.780701 0.175052 0.410453 15 6 0 -3.885150 -0.703952 0.070467 16 1 0 -4.119266 -0.647252 -0.998796 17 1 0 -3.597556 -1.720481 0.356566 18 1 0 -4.705339 -0.324126 0.688570 19 6 0 1.674623 -2.261451 -0.624824 20 1 0 1.686137 -2.834377 0.308944 21 1 0 0.657865 -2.171242 -1.022980 22 1 0 2.365155 -2.675971 -1.366503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090029 0.000000 3 C 1.337656 2.150227 0.000000 4 H 2.138648 2.547854 1.092231 0.000000 5 C 2.436699 3.460858 1.475016 2.198099 0.000000 6 H 3.167104 4.140468 2.189792 2.684327 1.096984 7 C 3.080779 4.119616 2.447190 3.215457 1.337840 8 H 3.085261 3.992069 2.715222 3.445550 2.141838 9 C 1.489473 2.188185 2.455149 3.473126 2.830151 10 O 2.437870 2.962096 3.360551 4.358136 3.576362 11 O 2.321289 3.006698 2.998946 3.994287 3.066171 12 C 4.390058 5.461965 3.813331 4.572413 2.467783 13 O 4.989659 6.079176 4.411735 5.169337 2.984825 14 O 5.226049 6.233804 4.748997 5.467089 3.572166 15 C 6.526843 7.548886 6.105606 6.854809 4.849765 16 H 6.921076 7.986042 6.381625 7.089735 5.000513 17 H 6.596376 7.587373 6.387777 7.250098 5.219534 18 H 7.201338 8.183452 6.740096 7.406398 5.550065 19 C 3.685215 4.363061 4.306676 5.346823 4.030900 20 H 4.014114 4.569916 4.830600 5.893398 4.670007 21 H 4.077157 4.933291 4.400689 5.447444 3.754436 22 H 4.315438 4.872266 4.939821 5.903161 4.738444 6 7 8 9 10 6 H 0.000000 7 C 2.143008 0.000000 8 H 3.130060 1.098499 0.000000 9 C 3.519302 3.029165 3.008104 0.000000 10 O 4.387454 3.325245 2.980812 1.206806 0.000000 11 O 3.335628 3.491026 3.844832 1.376509 2.268985 12 C 2.753857 1.474796 2.173002 4.007906 4.141781 13 O 2.830159 2.431075 3.301420 4.518975 4.786237 14 O 4.042553 2.310412 2.402019 4.765022 4.572829 15 C 5.141319 3.666681 3.819882 5.884741 5.598510 16 H 5.057125 4.002150 4.415404 6.331117 6.214769 17 H 5.553407 4.041787 4.112454 5.729360 5.298009 18 H 5.921593 4.308098 4.276124 6.647934 6.278478 19 C 4.197300 4.117177 4.474315 2.419624 2.717836 20 H 5.026014 4.543712 4.656895 2.569073 2.392209 21 H 3.821938 3.657137 4.153651 2.895798 3.127174 22 H 4.712400 5.019831 5.472972 3.225937 3.672856 11 12 13 14 15 11 O 0.000000 12 C 4.148621 0.000000 13 O 4.281414 1.210405 0.000000 14 O 5.142661 1.377549 2.267534 0.000000 15 C 6.085041 2.413912 2.700431 1.451911 0.000000 16 H 6.327863 2.572159 2.394950 2.110432 1.096060 17 H 5.881767 2.870780 3.065120 2.064753 1.094484 18 H 6.995373 3.230486 3.675629 2.007675 1.095002 19 C 1.453498 4.316485 4.231856 5.182496 5.815523 20 H 2.112933 4.763434 4.845197 5.386985 5.969491 21 H 2.062364 3.523107 3.276917 4.402677 4.897709 22 H 2.009985 5.185554 4.922451 6.145384 6.709699 16 17 18 19 20 16 H 0.000000 17 H 1.805826 0.000000 18 H 1.815240 1.813069 0.000000 19 C 6.026163 5.389958 6.795745 0.000000 20 H 6.340063 5.400041 6.877241 1.095582 0.000000 21 H 5.014390 4.496103 5.924964 1.095657 1.808622 22 H 6.804309 6.279798 7.729579 1.094874 1.814740 21 22 21 H 0.000000 22 H 1.813174 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3974863 0.5613321 0.4958608 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0112908784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000124 0.000040 -0.000048 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219962513410 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 0.000144019 0.000107346 -0.000260402 2 1 0.000016442 0.000029995 -0.000046622 3 6 -0.000198555 -0.000085406 -0.000096087 4 1 -0.000030936 -0.000004043 -0.000014877 5 6 -0.000306967 -0.000142793 0.000150009 6 1 -0.000058536 0.000036060 0.000023827 7 6 -0.000032380 -0.000644169 0.000165605 8 1 0.000024545 -0.000114906 -0.000000087 9 6 0.000527456 0.000016577 0.000064181 10 8 0.001538440 0.000039121 0.000467130 11 8 0.000173459 -0.000116468 0.000045365 12 6 -0.000331516 -0.000031753 -0.000070745 13 8 -0.000939255 0.001068738 -0.000444187 14 8 -0.000297647 -0.000470873 0.000027620 15 6 -0.000717095 0.000511732 -0.000517725 16 1 -0.000044319 0.000100231 -0.000032140 17 1 -0.000116559 0.000033727 -0.000089242 18 1 -0.000043364 0.000056608 -0.000035168 19 6 0.000535126 -0.000303108 0.000509131 20 1 0.000061619 0.000003081 0.000055505 21 1 0.000044938 -0.000059840 0.000046245 22 1 0.000051085 -0.000029857 0.000052662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538440 RMS 0.000349638 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 = 0.007285738 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.76928 # 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 2.354556 1.103793 0.715226 2 1 0 3.290081 1.350560 1.217437 3 6 0 1.592444 1.988307 0.062525 4 1 0 1.847602 3.047357 -0.018193 5 6 0 0.353616 1.546436 -0.604845 6 1 0 0.360247 1.582748 -1.701275 7 6 0 -0.664819 1.042159 0.101070 8 1 0 -0.691582 1.055000 1.199116 9 6 0 1.946808 -0.325946 0.803285 10 8 0 1.467830 -0.924758 1.735186 11 8 0 2.177791 -0.913601 -0.419824 12 6 0 -1.786305 0.320462 -0.528689 13 8 0 -1.867693 -0.158182 -1.637453 14 8 0 -2.782773 0.171721 0.410756 15 6 0 -3.892217 -0.698934 0.065464 16 1 0 -4.125169 -0.635597 -1.003706 17 1 0 -3.610743 -1.718511 0.346721 18 1 0 -4.710718 -0.317420 0.684757 19 6 0 1.679921 -2.264448 -0.619867 20 1 0 1.693470 -2.834398 0.315731 21 1 0 0.662754 -2.178310 -1.017775 22 1 0 2.371217 -2.679500 -1.360533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090099 0.000000 3 C 1.337609 2.150003 0.000000 4 H 2.138304 2.546890 1.092340 0.000000 5 C 2.437680 3.461489 1.474899 2.197480 0.000000 6 H 3.169566 4.142067 2.189470 2.681430 1.097051 7 C 3.081820 4.120997 2.447839 3.216722 1.337842 8 H 3.084719 3.992660 2.716555 3.449461 2.142014 9 C 1.489351 2.187824 2.455619 3.473303 2.833180 10 O 2.437544 2.960698 3.361438 4.358470 3.581064 11 O 2.321522 3.007364 2.999393 3.994936 3.068164 12 C 4.394049 5.466237 3.814077 4.571853 2.467402 13 O 4.995505 6.085173 4.412469 5.167291 2.984328 14 O 5.230068 6.238585 4.750133 5.467508 3.571865 15 C 6.534080 7.557306 6.107600 6.854722 4.849546 16 H 6.925825 7.991510 6.380660 7.085858 4.997987 17 H 6.609538 7.602546 6.394874 7.255355 5.223169 18 H 7.206863 8.190158 6.740430 7.404554 5.548379 19 C 3.685465 4.363094 4.308043 5.348401 4.035115 20 H 4.013226 4.569039 4.830404 5.893242 4.672727 21 H 4.078931 4.934768 4.403642 5.450744 3.760294 22 H 4.315363 4.871511 4.941660 5.905331 4.743450 6 7 8 9 10 6 H 0.000000 7 C 2.142766 0.000000 8 H 3.130037 1.098448 0.000000 9 C 3.526061 3.030744 3.004130 0.000000 10 O 4.395861 3.329758 2.978233 1.206829 0.000000 11 O 3.343253 3.489521 3.837924 1.376476 2.268973 12 C 2.752455 1.474847 2.173310 4.015984 4.155129 13 O 2.828184 2.431087 3.301693 4.531641 4.805003 14 O 4.041070 2.310692 2.403075 4.771864 4.585194 15 C 5.139152 3.667257 3.821717 5.897264 5.618637 16 H 5.052387 4.001178 4.415888 6.342713 6.234324 17 H 5.555300 4.044763 4.115877 5.747526 5.324452 18 H 5.917641 4.307951 4.278032 6.658587 6.296564 19 C 4.208551 4.117184 4.466706 2.419583 2.717725 20 H 5.035571 4.542609 4.647178 2.567922 2.390082 21 H 3.834610 3.658644 4.147665 2.897638 3.130229 22 H 4.725131 5.020412 5.466172 3.225127 3.671335 11 12 13 14 15 11 O 0.000000 12 C 4.153170 0.000000 13 O 4.291762 1.210405 0.000000 14 O 5.145384 1.377545 2.267459 0.000000 15 C 6.093159 2.413929 2.700192 1.451942 0.000000 16 H 6.336049 2.570988 2.392856 2.110568 1.096085 17 H 5.894285 2.872686 3.067539 2.064609 1.094472 18 H 7.001935 3.229789 3.674344 2.007812 1.094998 19 C 1.453506 4.324904 4.249401 5.187749 5.828313 20 H 2.113071 4.772318 4.864046 5.392822 5.985210 21 H 2.062127 3.532839 3.296678 4.408515 4.910165 22 H 2.010161 5.193913 4.939848 6.150654 6.722107 16 17 18 19 20 16 H 0.000000 17 H 1.805821 0.000000 18 H 1.815217 1.813083 0.000000 19 C 6.041487 5.405873 6.806852 0.000000 20 H 6.358632 5.420409 6.890935 1.095614 0.000000 21 H 5.030345 4.509550 5.935969 1.095618 1.808608 22 H 6.819671 6.294606 7.740571 1.094872 1.814716 21 22 21 H 0.000000 22 H 1.813152 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3982959 0.5594944 0.4945272 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8512309727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000117 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220103156626 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=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-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=2.11D-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 0.000132646 0.000102907 -0.000249361 2 1 0.000014975 0.000029319 -0.000044632 3 6 -0.000197890 -0.000086755 -0.000093093 4 1 -0.000030575 -0.000004239 -0.000014295 5 6 -0.000300126 -0.000143021 0.000141576 6 1 -0.000056877 0.000034634 0.000023249 7 6 -0.000034939 -0.000629247 0.000150646 8 1 0.000023392 -0.000111907 -0.000001590 9 6 0.000512982 0.000014068 0.000064809 10 8 0.001505804 0.000033952 0.000453247 11 8 0.000170643 -0.000115072 0.000048482 12 6 -0.000327512 -0.000028542 -0.000075692 13 8 -0.000927197 0.001058473 -0.000433364 14 8 -0.000289178 -0.000463476 0.000023158 15 6 -0.000698338 0.000505753 -0.000495407 16 1 -0.000043968 0.000099188 -0.000029493 17 1 -0.000113493 0.000034256 -0.000087698 18 1 -0.000041229 0.000055030 -0.000032127 19 6 0.000540991 -0.000299753 0.000500077 20 1 0.000063036 0.000002656 0.000054053 21 1 0.000045442 -0.000059846 0.000046455 22 1 0.000051415 -0.000028378 0.000050998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505804 RMS 0.000343065 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 = 0.007426905 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 15.94647 # 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 2.355869 1.104798 0.712783 2 1 0 3.292175 1.354107 1.212431 3 6 0 1.590426 1.987472 0.061587 4 1 0 1.843963 3.046966 -0.019886 5 6 0 0.350710 1.545035 -0.603495 6 1 0 0.353724 1.586930 -1.699809 7 6 0 -0.665215 1.035921 0.102568 8 1 0 -0.688845 1.041848 1.200694 9 6 0 1.951961 -0.325718 0.803796 10 8 0 1.478965 -0.924622 1.738718 11 8 0 2.179103 -0.914417 -0.419493 12 6 0 -1.789564 0.320332 -0.529172 13 8 0 -1.874655 -0.150402 -1.641040 14 8 0 -2.784824 0.168379 0.411035 15 6 0 -3.899235 -0.693880 0.060583 16 1 0 -4.131152 -0.623836 -1.008419 17 1 0 -3.623826 -1.716458 0.336856 18 1 0 -4.715952 -0.310762 0.681233 19 6 0 1.685379 -2.267471 -0.614904 20 1 0 1.701111 -2.834477 0.322483 21 1 0 0.667768 -2.185514 -1.012453 22 1 0 2.377430 -2.682922 -1.354638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090170 0.000000 3 C 1.337562 2.149777 0.000000 4 H 2.137959 2.545918 1.092450 0.000000 5 C 2.438660 3.462118 1.474782 2.196862 0.000000 6 H 3.172008 4.143651 2.189151 2.678555 1.097118 7 C 3.082865 4.122375 2.448479 3.217961 1.337844 8 H 3.084202 3.993265 2.717875 3.453321 2.142188 9 C 1.489228 2.187457 2.456100 3.473487 2.836228 10 O 2.437222 2.959277 3.362363 4.358833 3.585823 11 O 2.321751 3.008041 2.999824 3.995568 3.070144 12 C 4.398006 5.470461 3.814799 4.571261 2.467021 13 O 5.001335 6.091139 4.413189 5.165213 2.983832 14 O 5.233991 6.243245 4.751213 5.467872 3.571558 15 C 6.541173 7.565539 6.109504 6.854541 4.849306 16 H 6.930523 7.996888 6.379679 7.081947 4.995503 17 H 6.622505 7.617485 6.401821 7.260454 5.226714 18 H 7.212175 8.196589 6.740642 7.402594 5.546672 19 C 3.685717 4.363115 4.309431 5.349994 4.039390 20 H 4.012348 4.568121 4.830271 5.893132 4.675591 21 H 4.080720 4.936247 4.406663 5.454124 3.766267 22 H 4.315265 4.870750 4.943445 5.907433 4.748413 6 7 8 9 10 6 H 0.000000 7 C 2.142525 0.000000 8 H 3.130013 1.098396 0.000000 9 C 3.532792 3.032390 3.000270 0.000000 10 O 4.404263 3.334400 2.975882 1.206852 0.000000 11 O 3.350815 3.488053 3.831072 1.376444 2.268959 12 C 2.751062 1.474898 2.173616 4.024077 4.168516 13 O 2.826208 2.431106 3.301978 4.544331 4.823790 14 O 4.039608 2.310957 2.404088 4.778653 4.597531 15 C 5.136997 3.667814 3.823508 5.909687 5.638654 16 H 5.047734 4.000225 4.416351 6.354310 6.253850 17 H 5.557093 4.047698 4.119295 5.765552 5.350766 18 H 5.913731 4.307769 4.279835 6.669056 6.314436 19 C 4.219802 4.117336 4.459252 2.419541 2.717607 20 H 5.045192 4.541789 4.637785 2.566800 2.388015 21 H 3.847391 3.660295 4.141773 2.899440 3.133182 22 H 4.737738 5.021048 5.459457 3.224325 3.669837 11 12 13 14 15 11 O 0.000000 12 C 4.157759 0.000000 13 O 4.302192 1.210405 0.000000 14 O 5.148087 1.377542 2.267386 0.000000 15 C 6.101255 2.413949 2.699965 1.451971 0.000000 16 H 6.344335 2.569856 2.390842 2.110699 1.096109 17 H 5.906719 2.874550 3.069887 2.064471 1.094461 18 H 7.008409 3.229103 3.673096 2.007944 1.094994 19 C 1.453514 4.333510 4.267174 5.193133 5.841266 20 H 2.113205 4.781523 4.883215 5.398945 6.001219 21 H 2.061898 3.542782 3.316732 4.414467 4.922794 22 H 2.010332 5.202381 4.957409 6.156004 6.734661 16 17 18 19 20 16 H 0.000000 17 H 1.805815 0.000000 18 H 1.815194 1.813096 0.000000 19 C 6.057097 5.421911 6.818044 0.000000 20 H 6.377580 5.441060 6.904821 1.095645 0.000000 21 H 5.046631 4.523100 5.947076 1.095580 1.808593 22 H 6.835301 6.309539 7.751644 1.094870 1.814693 21 22 21 H 0.000000 22 H 1.813132 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3990986 0.5576627 0.4931953 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6910150855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220241078987 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=1.94D-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 0.000121877 0.000098487 -0.000238624 2 1 0.000013579 0.000028644 -0.000042699 3 6 -0.000196978 -0.000088149 -0.000090252 4 1 -0.000030205 -0.000004438 -0.000013745 5 6 -0.000293210 -0.000143415 0.000133295 6 1 -0.000055196 0.000033143 0.000022628 7 6 -0.000037722 -0.000613919 0.000136263 8 1 0.000022203 -0.000108830 -0.000002982 9 6 0.000498881 0.000011613 0.000065427 10 8 0.001473166 0.000029172 0.000439619 11 8 0.000168379 -0.000113968 0.000051629 12 6 -0.000323623 -0.000025146 -0.000080352 13 8 -0.000914897 0.001048079 -0.000422377 14 8 -0.000281164 -0.000455923 0.000018665 15 6 -0.000679721 0.000499050 -0.000473676 16 1 -0.000043577 0.000098063 -0.000026900 17 1 -0.000110418 0.000034719 -0.000086150 18 1 -0.000039158 0.000053355 -0.000029207 19 6 0.000545946 -0.000296120 0.000490887 20 1 0.000064330 0.000002256 0.000052584 21 1 0.000045886 -0.000059736 0.000046650 22 1 0.000051622 -0.000026935 0.000049317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473166 RMS 0.000336515 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 = 0.007569668 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.12367 # 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 2.357101 1.105780 0.710399 2 1 0 3.294136 1.357643 1.207550 3 6 0 1.588380 1.986605 0.060660 4 1 0 1.840296 3.046542 -0.021547 5 6 0 0.347815 1.543600 -0.602201 6 1 0 0.347268 1.591016 -1.698360 7 6 0 -0.665646 1.029717 0.103953 8 1 0 -0.686191 1.028801 1.202105 9 6 0 1.957073 -0.325511 0.804323 10 8 0 1.490073 -0.924520 1.742218 11 8 0 2.180427 -0.915241 -0.419131 12 6 0 -1.792848 0.320235 -0.529708 13 8 0 -1.881662 -0.142546 -1.644618 14 8 0 -2.786857 0.165027 0.411287 15 6 0 -3.906203 -0.688795 0.055824 16 1 0 -4.137210 -0.611973 -1.012933 17 1 0 -3.636801 -1.714329 0.326972 18 1 0 -4.721044 -0.304164 0.677997 19 6 0 1.690994 -2.270517 -0.609936 20 1 0 1.709059 -2.834616 0.329198 21 1 0 0.672903 -2.192846 -1.007013 22 1 0 2.383784 -2.686237 -1.348824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090242 0.000000 3 C 1.337515 2.149547 0.000000 4 H 2.137613 2.544938 1.092559 0.000000 5 C 2.439638 3.462742 1.474666 2.196245 0.000000 6 H 3.174429 4.145214 2.188835 2.675704 1.097185 7 C 3.083920 4.123752 2.449110 3.219173 1.337846 8 H 3.083719 3.993891 2.719183 3.457128 2.142360 9 C 1.489106 2.187084 2.456594 3.473678 2.839295 10 O 2.436904 2.957833 3.363324 4.359226 3.590636 11 O 2.321977 3.008727 3.000238 3.996184 3.072113 12 C 4.401934 5.474640 3.815498 4.570636 2.466640 13 O 5.007148 6.097074 4.413893 5.163101 2.983336 14 O 5.237823 6.247787 4.752240 5.468183 3.571245 15 C 6.548125 7.573590 6.111320 6.854267 4.849047 16 H 6.935173 8.002177 6.378683 7.078005 4.993060 17 H 6.635276 7.632189 6.408615 7.265394 5.230165 18 H 7.217280 8.202751 6.740738 7.400525 5.544950 19 C 3.685969 4.363126 4.310838 5.351599 4.043722 20 H 4.011482 4.567166 4.830202 5.893069 4.678596 21 H 4.082519 4.937725 4.409744 5.457576 3.772345 22 H 4.315147 4.869985 4.945176 5.909466 4.753329 6 7 8 9 10 6 H 0.000000 7 C 2.142285 0.000000 8 H 3.129987 1.098344 0.000000 9 C 3.539487 3.034109 2.996537 0.000000 10 O 4.412652 3.339173 2.973770 1.206874 0.000000 11 O 3.358306 3.486633 3.824291 1.376412 2.268943 12 C 2.749678 1.474949 2.173921 4.032187 4.181941 13 O 2.824226 2.431131 3.302278 4.557047 4.842596 14 O 4.038168 2.311208 2.405057 4.785392 4.609840 15 C 5.134853 3.668353 3.825255 5.922012 5.658559 16 H 5.043165 3.999293 4.416794 6.365907 6.273345 17 H 5.558784 4.050591 4.122708 5.783433 5.376947 18 H 5.909870 4.307553 4.281533 6.679345 6.332091 19 C 4.231040 4.117638 4.451966 2.419499 2.717482 20 H 5.054867 4.541258 4.628734 2.565708 2.386010 21 H 3.860260 3.662086 4.135982 2.901202 3.136031 22 H 4.750206 5.021743 5.452842 3.223531 3.668366 11 12 13 14 15 11 O 0.000000 12 C 4.162396 0.000000 13 O 4.312707 1.210405 0.000000 14 O 5.150775 1.377540 2.267317 0.000000 15 C 6.109331 2.413972 2.699751 1.451999 0.000000 16 H 6.352725 2.568765 2.388909 2.110826 1.096133 17 H 5.919067 2.876372 3.072162 2.064338 1.094450 18 H 7.014799 3.228429 3.671886 2.008071 1.094991 19 C 1.453522 4.342303 4.285172 5.198647 5.854375 20 H 2.113335 4.791050 4.902700 5.405355 6.017512 21 H 2.061677 3.552932 3.337076 4.420530 4.935585 22 H 2.010500 5.210958 4.975127 6.161431 6.747351 16 17 18 19 20 16 H 0.000000 17 H 1.805809 0.000000 18 H 1.815173 1.813110 0.000000 19 C 6.072985 5.438064 6.829315 0.000000 20 H 6.396899 5.461983 6.918892 1.095676 0.000000 21 H 5.063238 4.536743 5.958275 1.095542 1.808576 22 H 6.851187 6.324582 7.762786 1.094868 1.814671 21 22 21 H 0.000000 22 H 1.813114 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3998955 0.5558365 0.4918648 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5306229853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220376288049 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=1.95D-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=5.40D-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 0.000111685 0.000094095 -0.000228191 2 1 0.000012250 0.000027972 -0.000040824 3 6 -0.000195824 -0.000089577 -0.000087568 4 1 -0.000029821 -0.000004639 -0.000013223 5 6 -0.000286217 -0.000143945 0.000125160 6 1 -0.000053498 0.000031599 0.000021963 7 6 -0.000040702 -0.000598215 0.000122460 8 1 0.000020983 -0.000105686 -0.000004263 9 6 0.000485129 0.000009209 0.000066027 10 8 0.001440533 0.000024750 0.000426248 11 8 0.000166588 -0.000113113 0.000054775 12 6 -0.000319820 -0.000021582 -0.000084722 13 8 -0.000902348 0.001037535 -0.000411231 14 8 -0.000273572 -0.000448221 0.000014168 15 6 -0.000661254 0.000491660 -0.000452540 16 1 -0.000043146 0.000096861 -0.000024361 17 1 -0.000107338 0.000035117 -0.000084600 18 1 -0.000037150 0.000051589 -0.000026410 19 6 0.000550030 -0.000292240 0.000481579 20 1 0.000065509 0.000001881 0.000051099 21 1 0.000046273 -0.000059520 0.000046830 22 1 0.000051712 -0.000025530 0.000047622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440533 RMS 0.000329988 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 15 Maximum DWI gradient std dev = 0.007714582 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.30086 # 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 2.358254 1.106737 0.708072 2 1 0 3.295966 1.361168 1.202793 3 6 0 1.586305 1.985704 0.059740 4 1 0 1.836602 3.046082 -0.023178 5 6 0 0.344932 1.542129 -0.600964 6 1 0 0.340885 1.594992 -1.696933 7 6 0 -0.666115 1.023555 0.105225 8 1 0 -0.683627 1.015872 1.203351 9 6 0 1.962146 -0.325325 0.804867 10 8 0 1.501154 -0.924448 1.745685 11 8 0 2.181766 -0.916073 -0.418737 12 6 0 -1.796157 0.320173 -0.530295 13 8 0 -1.888714 -0.134611 -1.648186 14 8 0 -2.788875 0.161666 0.411512 15 6 0 -3.913120 -0.683685 0.051186 16 1 0 -4.143343 -0.600014 -1.017250 17 1 0 -3.649660 -1.712127 0.317068 18 1 0 -4.725995 -0.297639 0.675046 19 6 0 1.696764 -2.273586 -0.604965 20 1 0 1.717311 -2.834812 0.335873 21 1 0 0.678157 -2.200300 -1.001450 22 1 0 2.390272 -2.689444 -1.343097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090315 0.000000 3 C 1.337469 2.149315 0.000000 4 H 2.137266 2.543950 1.092669 0.000000 5 C 2.440616 3.463363 1.474549 2.195629 0.000000 6 H 3.176826 4.146756 2.188522 2.672880 1.097251 7 C 3.084987 4.125132 2.449734 3.220356 1.337848 8 H 3.083277 3.994545 2.720480 3.460879 2.142529 9 C 1.488984 2.186705 2.457097 3.473875 2.842380 10 O 2.436590 2.956370 3.364319 4.359645 3.595498 11 O 2.322199 3.009423 3.000638 3.996783 3.074072 12 C 4.405833 5.478775 3.816174 4.569977 2.466259 13 O 5.012947 6.102978 4.414579 5.160954 2.982836 14 O 5.241569 6.252217 4.753216 5.468442 3.570929 15 C 6.554940 7.581460 6.113050 6.853903 4.848768 16 H 6.939777 8.007380 6.377673 7.074033 4.990660 17 H 6.647850 7.646658 6.415256 7.270171 5.233520 18 H 7.222184 8.208654 6.740726 7.398356 5.543216 19 C 3.686220 4.363126 4.312260 5.353213 4.048104 20 H 4.010629 4.566174 4.830195 5.893052 4.681741 21 H 4.084322 4.939197 4.412878 5.461093 3.778519 22 H 4.315010 4.869219 4.946850 5.911429 4.758192 6 7 8 9 10 6 H 0.000000 7 C 2.142046 0.000000 8 H 3.129960 1.098292 0.000000 9 C 3.546140 3.035907 2.992944 0.000000 10 O 4.421020 3.344080 2.971908 1.206897 0.000000 11 O 3.365721 3.485271 3.817598 1.376380 2.268926 12 C 2.748301 1.475001 2.174223 4.040318 4.195405 13 O 2.822236 2.431162 3.302591 4.569788 4.861420 14 O 4.036751 2.311445 2.405982 4.792086 4.622122 15 C 5.132723 3.668873 3.826957 5.934240 5.678349 16 H 5.038683 3.998380 4.417215 6.377504 6.292806 17 H 5.560367 4.053440 4.126115 5.801167 5.402987 18 H 5.906065 4.307305 4.283124 6.689458 6.349530 19 C 4.242252 4.118094 4.444862 2.419457 2.717350 20 H 5.064584 4.541025 4.620042 2.564648 2.384069 21 H 3.873202 3.664019 4.130298 2.902919 3.138770 22 H 4.762519 5.022499 5.446340 3.222747 3.666922 11 12 13 14 15 11 O 0.000000 12 C 4.167088 0.000000 13 O 4.323313 1.210404 0.000000 14 O 5.153456 1.377539 2.267251 0.000000 15 C 6.117390 2.413997 2.699549 1.452025 0.000000 16 H 6.361219 2.567713 2.387055 2.110947 1.096156 17 H 5.931327 2.878149 3.074363 2.064211 1.094438 18 H 7.021109 3.227768 3.670715 2.008194 1.094988 19 C 1.453529 4.351282 4.303391 5.204290 5.867632 20 H 2.113460 4.800899 4.922498 5.412052 6.034081 21 H 2.061464 3.563285 3.357702 4.426698 4.948533 22 H 2.010662 5.219639 4.992992 6.166932 6.760166 16 17 18 19 20 16 H 0.000000 17 H 1.805802 0.000000 18 H 1.815153 1.813124 0.000000 19 C 6.089144 5.454323 6.840659 0.000000 20 H 6.416582 5.483170 6.933142 1.095707 0.000000 21 H 5.080160 4.550473 5.969557 1.095505 1.808558 22 H 6.867315 6.339723 7.773988 1.094866 1.814649 21 22 21 H 0.000000 22 H 1.813098 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4006874 0.5540157 0.4905356 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3700355064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220508791289 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=2.53D-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=1.96D-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 0.000102039 0.000089729 -0.000218060 2 1 0.000010987 0.000027300 -0.000039003 3 6 -0.000194431 -0.000091021 -0.000085038 4 1 -0.000029424 -0.000004841 -0.000012732 5 6 -0.000279154 -0.000144578 0.000117166 6 1 -0.000051785 0.000030009 0.000021258 7 6 -0.000043847 -0.000582168 0.000109243 8 1 0.000019739 -0.000102483 -0.000005434 9 6 0.000471694 0.000006861 0.000066600 10 8 0.001407922 0.000020661 0.000413137 11 8 0.000165198 -0.000112474 0.000057893 12 6 -0.000316090 -0.000017865 -0.000088797 13 8 -0.000889546 0.001026822 -0.000399932 14 8 -0.000266369 -0.000440376 0.000009684 15 6 -0.000642944 0.000483621 -0.000432009 16 1 -0.000042676 0.000095585 -0.000021876 17 1 -0.000104259 0.000035453 -0.000083052 18 1 -0.000035204 0.000049740 -0.000023737 19 6 0.000553279 -0.000288136 0.000472172 20 1 0.000066575 0.000001532 0.000049602 21 1 0.000046605 -0.000059208 0.000046995 22 1 0.000051691 -0.000024162 0.000045919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407922 RMS 0.000323481 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 = 0.007862677 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.47806 # 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 2.359330 1.107670 0.705803 2 1 0 3.297669 1.364680 1.198159 3 6 0 1.584204 1.984768 0.058829 4 1 0 1.832882 3.045585 -0.024783 5 6 0 0.342063 1.540619 -0.599784 6 1 0 0.334578 1.598850 -1.695530 7 6 0 -0.666623 1.017438 0.106386 8 1 0 -0.681160 1.003074 1.204436 9 6 0 1.967182 -0.325161 0.805428 10 8 0 1.512205 -0.924406 1.749121 11 8 0 2.183123 -0.916916 -0.418310 12 6 0 -1.799494 0.320149 -0.530932 13 8 0 -1.895811 -0.126597 -1.651742 14 8 0 -2.790880 0.158296 0.411708 15 6 0 -3.919984 -0.678557 0.046667 16 1 0 -4.149548 -0.587965 -1.021368 17 1 0 -3.662400 -1.709855 0.307142 18 1 0 -4.730807 -0.291202 0.672379 19 6 0 1.702685 -2.276674 -0.599991 20 1 0 1.725864 -2.835066 0.342505 21 1 0 0.683527 -2.207867 -0.995763 22 1 0 2.396887 -2.692545 -1.337463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090389 0.000000 3 C 1.337422 2.149080 0.000000 4 H 2.136918 2.542956 1.092779 0.000000 5 C 2.441591 3.463980 1.474433 2.195015 0.000000 6 H 3.179194 4.148274 2.188212 2.670085 1.097317 7 C 3.086071 4.126519 2.450349 3.221508 1.337850 8 H 3.082881 3.995232 2.721766 3.464569 2.142697 9 C 1.488862 2.186321 2.457611 3.474078 2.845482 10 O 2.436281 2.954886 3.365347 4.360091 3.600407 11 O 2.322419 3.010128 3.001022 3.997368 3.076022 12 C 4.409707 5.482870 3.816829 4.569283 2.465878 13 O 5.018730 6.108851 4.415247 5.158767 2.982332 14 O 5.245233 6.256540 4.754144 5.468651 3.570612 15 C 6.561619 7.589154 6.114697 6.853452 4.848472 16 H 6.944335 8.012500 6.376652 7.070031 4.988304 17 H 6.660226 7.660890 6.421740 7.274786 5.236776 18 H 7.226894 8.214305 6.740611 7.396093 5.541478 19 C 3.686470 4.363116 4.313695 5.354835 4.052532 20 H 4.009792 4.565149 4.830252 5.893081 4.685022 21 H 4.086126 4.940660 4.416058 5.464666 3.784778 22 H 4.314855 4.868456 4.948468 5.913321 4.762997 6 7 8 9 10 6 H 0.000000 7 C 2.141809 0.000000 8 H 3.129932 1.098239 0.000000 9 C 3.552746 3.037789 2.989504 0.000000 10 O 4.429361 3.349123 2.970305 1.206919 0.000000 11 O 3.373053 3.483976 3.811008 1.376350 2.268908 12 C 2.746931 1.475053 2.174525 4.048472 4.208908 13 O 2.820234 2.431199 3.302920 4.582556 4.880260 14 O 4.035361 2.311669 2.406862 4.798739 4.634378 15 C 5.130607 3.669376 3.828614 5.946371 5.698023 16 H 5.034287 3.997488 4.417615 6.389103 6.312231 17 H 5.561840 4.056243 4.129517 5.818751 5.428883 18 H 5.902323 4.307026 4.284609 6.699396 6.366751 19 C 4.253423 4.118709 4.437953 2.419413 2.717211 20 H 5.074335 4.541094 4.611726 2.563621 2.382192 21 H 3.886198 3.666092 4.124729 2.904589 3.141396 22 H 4.774662 5.023322 5.439965 3.221976 3.665511 11 12 13 14 15 11 O 0.000000 12 C 4.171840 0.000000 13 O 4.334012 1.210402 0.000000 14 O 5.156134 1.377539 2.267187 0.000000 15 C 6.125433 2.414024 2.699357 1.452051 0.000000 16 H 6.369820 2.566701 2.385281 2.111064 1.096178 17 H 5.943498 2.879879 3.076487 2.064090 1.094428 18 H 7.027343 3.227120 3.669582 2.008311 1.094985 19 C 1.453537 4.360449 4.321827 5.210062 5.881033 20 H 2.113581 4.811073 4.942606 5.419039 6.050922 21 H 2.061260 3.573839 3.378606 4.432968 4.961629 22 H 2.010819 5.228425 5.010999 6.172504 6.773095 16 17 18 19 20 16 H 0.000000 17 H 1.805793 0.000000 18 H 1.815133 1.813137 0.000000 19 C 6.105566 5.470678 6.852069 0.000000 20 H 6.436621 5.504611 6.947566 1.095737 0.000000 21 H 5.097387 4.564281 5.980913 1.095469 1.808538 22 H 6.883675 6.354948 7.785238 1.094864 1.814628 21 22 21 H 0.000000 22 H 1.813083 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4014751 0.5521999 0.4892075 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2092345768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220638596356 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 0.000092916 0.000085395 -0.000208229 2 1 0.000009785 0.000026628 -0.000037237 3 6 -0.000192807 -0.000092471 -0.000082665 4 1 -0.000029013 -0.000005042 -0.000012270 5 6 -0.000272030 -0.000145283 0.000109311 6 1 -0.000050061 0.000028382 0.000020512 7 6 -0.000047125 -0.000565811 0.000096618 8 1 0.000018476 -0.000099229 -0.000006495 9 6 0.000458559 0.000004569 0.000067142 10 8 0.001375344 0.000016883 0.000400279 11 8 0.000164141 -0.000112018 0.000060958 12 6 -0.000312418 -0.000014015 -0.000092567 13 8 -0.000876488 0.001015924 -0.000388488 14 8 -0.000259522 -0.000432397 0.000005228 15 6 -0.000624800 0.000474969 -0.000412088 16 1 -0.000042168 0.000094239 -0.000019445 17 1 -0.000101183 0.000035729 -0.000081508 18 1 -0.000033319 0.000047815 -0.000021187 19 6 0.000555725 -0.000283837 0.000462681 20 1 0.000067535 0.000001212 0.000048094 21 1 0.000046886 -0.000058808 0.000047143 22 1 0.000051565 -0.000022832 0.000044214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375344 RMS 0.000316994 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 = 0.008014994 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.65526 # 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 2.360332 1.108576 0.703590 2 1 0 3.299247 1.368180 1.193647 3 6 0 1.582077 1.983794 0.057923 4 1 0 1.829138 3.045049 -0.026362 5 6 0 0.339208 1.539068 -0.598663 6 1 0 0.328354 1.602578 -1.694154 7 6 0 -0.667175 1.011373 0.107438 8 1 0 -0.678797 0.990422 1.205363 9 6 0 1.972182 -0.325020 0.806006 10 8 0 1.523226 -0.924393 1.752525 11 8 0 2.184502 -0.917772 -0.417849 12 6 0 -1.802859 0.320166 -0.531618 13 8 0 -1.902951 -0.118500 -1.655283 14 8 0 -2.792874 0.154918 0.411875 15 6 0 -3.926794 -0.673416 0.042268 16 1 0 -4.155823 -0.575830 -1.025289 17 1 0 -3.675014 -1.707519 0.297194 18 1 0 -4.735483 -0.284865 0.669992 19 6 0 1.708756 -2.279781 -0.595016 20 1 0 1.734719 -2.835378 0.349093 21 1 0 0.689012 -2.215542 -0.989948 22 1 0 2.403620 -2.695539 -1.331925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090464 0.000000 3 C 1.337375 2.148842 0.000000 4 H 2.136568 2.541955 1.092889 0.000000 5 C 2.442566 3.464593 1.474317 2.194401 0.000000 6 H 3.181533 4.149764 2.187904 2.667322 1.097384 7 C 3.087174 4.127913 2.450957 3.222627 1.337853 8 H 3.082538 3.995957 2.723042 3.468195 2.142862 9 C 1.488740 2.185931 2.458135 3.474286 2.848599 10 O 2.435975 2.953385 3.366406 4.360561 3.605360 11 O 2.322635 3.010840 3.001393 3.997937 3.077964 12 C 4.413557 5.486926 3.817461 4.568552 2.465496 13 O 5.024498 6.114694 4.415896 5.156540 2.981820 14 O 5.248818 6.260759 4.755025 5.468812 3.570294 15 C 6.568166 7.596674 6.116263 6.852915 4.848160 16 H 6.948851 8.017538 6.375620 7.066002 4.985992 17 H 6.672402 7.674886 6.428067 7.279236 5.239930 18 H 7.231417 8.219712 6.740401 7.393746 5.539739 19 C 3.686719 4.363095 4.315142 5.356461 4.057004 20 H 4.008969 4.564090 4.830372 5.893157 4.688439 21 H 4.087926 4.942112 4.419278 5.468290 3.791116 22 H 4.314683 4.867697 4.950027 5.915140 4.767742 6 7 8 9 10 6 H 0.000000 7 C 2.141573 0.000000 8 H 3.129902 1.098186 0.000000 9 C 3.559298 3.039761 2.986228 0.000000 10 O 4.437668 3.354304 2.968974 1.206942 0.000000 11 O 3.380297 3.482756 3.804537 1.376320 2.268888 12 C 2.745567 1.475105 2.174824 4.056653 4.222449 13 O 2.818216 2.431242 3.303264 4.595350 4.899113 14 O 4.033998 2.311880 2.407698 4.805355 4.646609 15 C 5.128508 3.669860 3.830226 5.958405 5.717577 16 H 5.029979 3.996617 4.417993 6.400702 6.331615 17 H 5.563197 4.058999 4.132913 5.836182 5.454629 18 H 5.898650 4.306719 4.285987 6.709164 6.383754 19 C 4.264543 4.119489 4.431252 2.419369 2.717066 20 H 5.084110 4.541474 4.603802 2.562627 2.380381 21 H 3.899233 3.668307 4.119283 2.906209 3.143905 22 H 4.786622 5.024216 5.433730 3.221218 3.664135 11 12 13 14 15 11 O 0.000000 12 C 4.176659 0.000000 13 O 4.344807 1.210400 0.000000 14 O 5.158815 1.377540 2.267126 0.000000 15 C 6.133462 2.414053 2.699176 1.452075 0.000000 16 H 6.378529 2.565728 2.383585 2.111176 1.096200 17 H 5.955578 2.881562 3.078531 2.063975 1.094417 18 H 7.033503 3.226486 3.668490 2.008423 1.094983 19 C 1.453544 4.369803 4.340476 5.215962 5.894571 20 H 2.113697 4.821573 4.963022 5.426316 6.068027 21 H 2.061066 3.584592 3.399783 4.439337 4.974866 22 H 2.010970 5.237311 5.029139 6.178146 6.786128 16 17 18 19 20 16 H 0.000000 17 H 1.805784 0.000000 18 H 1.815115 1.813151 0.000000 19 C 6.122245 5.487122 6.863538 0.000000 20 H 6.457010 5.526299 6.962156 1.095766 0.000000 21 H 5.114913 4.578160 5.992334 1.095434 1.808516 22 H 6.900253 6.370244 7.796526 1.094863 1.814608 21 22 21 H 0.000000 22 H 1.813070 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4022592 0.5503890 0.4878801 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0482034761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220765711245 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=1.97D-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 0.000084291 0.000081092 -0.000198695 2 1 0.000008644 0.000025956 -0.000035525 3 6 -0.000190953 -0.000093908 -0.000080446 4 1 -0.000028587 -0.000005242 -0.000011836 5 6 -0.000264853 -0.000146035 0.000101596 6 1 -0.000048329 0.000026727 0.000019727 7 6 -0.000050505 -0.000549175 0.000084584 8 1 0.000017200 -0.000095935 -0.000007448 9 6 0.000445698 0.000002340 0.000067641 10 8 0.001342812 0.000013394 0.000387683 11 8 0.000163362 -0.000111721 0.000063947 12 6 -0.000308786 -0.000010054 -0.000096037 13 8 -0.000863174 0.001004827 -0.000376912 14 8 -0.000253005 -0.000424289 0.000000823 15 6 -0.000606830 0.000465743 -0.000392787 16 1 -0.000041624 0.000092827 -0.000017067 17 1 -0.000098114 0.000035947 -0.000079971 18 1 -0.000031493 0.000045818 -0.000018762 19 6 0.000557399 -0.000279362 0.000453125 20 1 0.000068391 0.000000919 0.000046575 21 1 0.000047119 -0.000058328 0.000047276 22 1 0.000051338 -0.000021542 0.000042509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342812 RMS 0.000310526 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 = 0.008172667 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 16.83245 # 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 2.361261 1.109457 0.701434 2 1 0 3.300703 1.371667 1.189256 3 6 0 1.579927 1.982782 0.057022 4 1 0 1.825369 3.044474 -0.027919 5 6 0 0.336369 1.537473 -0.597602 6 1 0 0.322216 1.606167 -1.692809 7 6 0 -0.667773 1.005365 0.108382 8 1 0 -0.676543 0.977927 1.206136 9 6 0 1.977146 -0.324900 0.806602 10 8 0 1.534214 -0.924407 1.755898 11 8 0 2.185905 -0.918643 -0.417353 12 6 0 -1.806254 0.320226 -0.532352 13 8 0 -1.910134 -0.110321 -1.658807 14 8 0 -2.794859 0.151533 0.412012 15 6 0 -3.933551 -0.668269 0.037985 16 1 0 -4.162167 -0.563614 -1.029011 17 1 0 -3.687497 -1.705122 0.287222 18 1 0 -4.740026 -0.278641 0.667883 19 6 0 1.714974 -2.282906 -0.590040 20 1 0 1.743874 -2.835746 0.355633 21 1 0 0.694610 -2.223317 -0.984002 22 1 0 2.410464 -2.698427 -1.326489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.337328 2.148601 0.000000 4 H 2.136218 2.540947 1.092999 0.000000 5 C 2.443538 3.465203 1.474201 2.193789 0.000000 6 H 3.183838 4.151226 2.187598 2.664593 1.097451 7 C 3.088300 4.129319 2.451559 3.223710 1.337855 8 H 3.082252 3.996724 2.724308 3.471754 2.143025 9 C 1.488618 2.185536 2.458668 3.474499 2.851731 10 O 2.435673 2.951867 3.367494 4.361054 3.610353 11 O 2.322848 3.011559 3.001751 3.998492 3.079899 12 C 4.417385 5.490944 3.818072 4.567785 2.465113 13 O 5.030249 6.120504 4.416523 5.154271 2.981301 14 O 5.252329 6.264879 4.755864 5.468926 3.569978 15 C 6.574582 7.604025 6.117750 6.852296 4.847833 16 H 6.953325 8.022497 6.374578 7.061946 4.983725 17 H 6.684378 7.688643 6.434236 7.283521 5.242980 18 H 7.235760 8.224881 6.740103 7.391322 5.538006 19 C 3.686966 4.363065 4.316598 5.358092 4.061515 20 H 4.008163 4.563000 4.830555 5.893280 4.691990 21 H 4.089719 4.943550 4.422532 5.471959 3.797524 22 H 4.314495 4.866946 4.951527 5.916886 4.772420 6 7 8 9 10 6 H 0.000000 7 C 2.141339 0.000000 8 H 3.129871 1.098132 0.000000 9 C 3.565791 3.041827 2.983128 0.000000 10 O 4.445934 3.359625 2.967922 1.206964 0.000000 11 O 3.387446 3.481621 3.798197 1.376291 2.268867 12 C 2.744209 1.475158 2.175122 4.064861 4.236027 13 O 2.816180 2.431290 3.303624 4.608170 4.917976 14 O 4.032665 2.312080 2.408490 4.811935 4.658815 15 C 5.126427 3.670328 3.831793 5.970344 5.737010 16 H 5.025760 3.995766 4.418349 6.412303 6.350957 17 H 5.564436 4.061706 4.136303 5.853457 5.480219 18 H 5.895054 4.306385 4.287257 6.718763 6.400538 19 C 4.275601 4.120437 4.424775 2.419324 2.716914 20 H 5.093900 4.542170 4.596289 2.561667 2.378638 21 H 3.912293 3.670665 4.113968 2.907774 3.146293 22 H 4.798385 5.025184 5.427650 3.220477 3.662796 11 12 13 14 15 11 O 0.000000 12 C 4.181549 0.000000 13 O 4.355701 1.210398 0.000000 14 O 5.161505 1.377542 2.267068 0.000000 15 C 6.141478 2.414084 2.699005 1.452098 0.000000 16 H 6.387346 2.564795 2.381968 2.111283 1.096220 17 H 5.967565 2.883195 3.080494 2.063866 1.094407 18 H 7.039592 3.225868 3.667439 2.008530 1.094981 19 C 1.453551 4.379345 4.359334 5.221991 5.908240 20 H 2.113808 4.832399 4.983742 5.433886 6.085393 21 H 2.060881 3.595541 3.421229 4.445803 4.988236 22 H 2.011116 5.246297 5.047405 6.183854 6.799254 16 17 18 19 20 16 H 0.000000 17 H 1.805774 0.000000 18 H 1.815098 1.813165 0.000000 19 C 6.139173 5.503646 6.875061 0.000000 20 H 6.477742 5.548223 6.976908 1.095794 0.000000 21 H 5.132730 4.592102 6.003812 1.095399 1.808493 22 H 6.917037 6.385597 7.807842 1.094862 1.814589 21 22 21 H 0.000000 22 H 1.813059 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4030406 0.5485828 0.4865533 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8869267249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220890144465 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=5.27D-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 0.000076145 0.000076827 -0.000189462 2 1 0.000007560 0.000025284 -0.000033865 3 6 -0.000188884 -0.000095322 -0.000078375 4 1 -0.000028146 -0.000005441 -0.000011430 5 6 -0.000257628 -0.000146801 0.000094020 6 1 -0.000046592 0.000025054 0.000018906 7 6 -0.000053966 -0.000532302 0.000073142 8 1 0.000015916 -0.000092606 -0.000008295 9 6 0.000433092 0.000000168 0.000068100 10 8 0.001310341 0.000010175 0.000375339 11 8 0.000162803 -0.000111553 0.000066840 12 6 -0.000305177 -0.000005990 -0.000099199 13 8 -0.000849607 0.000993515 -0.000365214 14 8 -0.000246787 -0.000416061 -0.000003524 15 6 -0.000589043 0.000455980 -0.000374106 16 1 -0.000041047 0.000091351 -0.000014742 17 1 -0.000095057 0.000036112 -0.000078444 18 1 -0.000029725 0.000043757 -0.000016463 19 6 0.000558329 -0.000274736 0.000443520 20 1 0.000069150 0.000000656 0.000045049 21 1 0.000047306 -0.000057776 0.000047393 22 1 0.000051016 -0.000020291 0.000040810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310341 RMS 0.000304077 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 = 0.008337183 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.00965 # 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 2.362121 1.110309 0.699332 2 1 0 3.302040 1.375139 1.184985 3 6 0 1.577755 1.981731 0.056124 4 1 0 1.821578 3.043858 -0.029457 5 6 0 0.333547 1.535833 -0.596602 6 1 0 0.316169 1.609606 -1.691499 7 6 0 -0.668420 0.999419 0.109220 8 1 0 -0.674405 0.965602 1.206760 9 6 0 1.982076 -0.324803 0.807216 10 8 0 1.545169 -0.924447 1.759241 11 8 0 2.187335 -0.919530 -0.416822 12 6 0 -1.809679 0.320333 -0.533133 13 8 0 -1.917359 -0.102057 -1.662313 14 8 0 -2.796838 0.148142 0.412118 15 6 0 -3.940252 -0.663121 0.033818 16 1 0 -4.168577 -0.551322 -1.032536 17 1 0 -3.699844 -1.702669 0.277224 18 1 0 -4.744437 -0.272545 0.666049 19 6 0 1.721336 -2.286047 -0.585064 20 1 0 1.753328 -2.836171 0.362124 21 1 0 0.700317 -2.231190 -0.977921 22 1 0 2.417412 -2.701210 -1.321160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090616 0.000000 3 C 1.337282 2.148358 0.000000 4 H 2.135868 2.539934 1.093109 0.000000 5 C 2.444509 3.465809 1.474086 2.193178 0.000000 6 H 3.186109 4.152658 2.187296 2.661901 1.097518 7 C 3.089450 4.130737 2.452153 3.224756 1.337857 8 H 3.082031 3.997539 2.725565 3.475243 2.143186 9 C 1.488496 2.185136 2.459210 3.474717 2.854876 10 O 2.435375 2.950333 3.368611 4.361570 3.615384 11 O 2.323057 3.012284 3.002096 3.999034 3.081827 12 C 4.421193 5.494927 3.818662 4.566980 2.464729 13 O 5.035985 6.126283 4.417128 5.151956 2.980772 14 O 5.255769 6.268904 4.756662 5.468996 3.569665 15 C 6.580871 7.611208 6.119161 6.851597 4.847492 16 H 6.957758 8.027377 6.373529 7.057865 4.981504 17 H 6.696151 7.702163 6.440244 7.287639 5.245923 18 H 7.239928 8.229821 6.739724 7.388830 5.536284 19 C 3.687209 4.363024 4.318063 5.359723 4.066062 20 H 4.007374 4.561879 4.830802 5.893449 4.695674 21 H 4.091501 4.944970 4.425816 5.475668 3.803996 22 H 4.314293 4.866205 4.952966 5.918557 4.777030 6 7 8 9 10 6 H 0.000000 7 C 2.141105 0.000000 8 H 3.129838 1.098078 0.000000 9 C 3.572221 3.043993 2.980214 0.000000 10 O 4.454153 3.365087 2.967159 1.206985 0.000000 11 O 3.394495 3.480578 3.792005 1.376263 2.268844 12 C 2.742858 1.475211 2.175419 4.073100 4.249643 13 O 2.814124 2.431343 3.304000 4.621015 4.936847 14 O 4.031363 2.312268 2.409236 4.818485 4.670997 15 C 5.124366 3.670778 3.833313 5.982188 5.756319 16 H 5.021633 3.994935 4.418682 6.423903 6.370254 17 H 5.565555 4.064362 4.139685 5.870572 5.505648 18 H 5.891541 4.306027 4.288419 6.728197 6.417101 19 C 4.286584 4.121559 4.418533 2.419278 2.716755 20 H 5.103698 4.543190 4.589203 2.560742 2.376963 21 H 3.925363 3.673166 4.108792 2.909283 3.148557 22 H 4.809939 5.026231 5.421737 3.219753 3.661498 11 12 13 14 15 11 O 0.000000 12 C 4.186516 0.000000 13 O 4.366695 1.210395 0.000000 14 O 5.164208 1.377545 2.267012 0.000000 15 C 6.149483 2.414115 2.698842 1.452121 0.000000 16 H 6.396273 2.563901 2.380429 2.111385 1.096240 17 H 5.979455 2.884777 3.082372 2.063764 1.094396 18 H 7.045613 3.225267 3.666430 2.008632 1.094980 19 C 1.453558 4.389075 4.378399 5.228149 5.922033 20 H 2.113914 4.843555 5.004765 5.441749 6.103014 21 H 2.060706 3.606686 3.442938 4.452361 5.001733 22 H 2.011255 5.255379 5.065789 6.189625 6.812464 16 17 18 19 20 16 H 0.000000 17 H 1.805763 0.000000 18 H 1.815082 1.813179 0.000000 19 C 6.156345 5.520241 6.886632 0.000000 20 H 6.498813 5.570379 6.991817 1.095822 0.000000 21 H 5.150832 4.606098 6.015337 1.095365 1.808468 22 H 6.934016 6.400995 7.819175 1.094861 1.814572 21 22 21 H 0.000000 22 H 1.813049 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4038197 0.5467812 0.4852271 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.7253904322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221011905198 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 0.000068454 0.000072613 -0.000180524 2 1 0.000006534 0.000024612 -0.000032258 3 6 -0.000186600 -0.000096702 -0.000076453 4 1 -0.000027691 -0.000005635 -0.000011050 5 6 -0.000250367 -0.000147559 0.000086587 6 1 -0.000044855 0.000023369 0.000018051 7 6 -0.000057480 -0.000515227 0.000062294 8 1 0.000014631 -0.000089253 -0.000009039 9 6 0.000420728 -0.000001951 0.000068506 10 8 0.001277945 0.000007212 0.000363248 11 8 0.000162412 -0.000111492 0.000069620 12 6 -0.000301573 -0.000001851 -0.000102065 13 8 -0.000835787 0.000981983 -0.000353400 14 8 -0.000240847 -0.000407717 -0.000007792 15 6 -0.000571449 0.000445715 -0.000356052 16 1 -0.000040437 0.000089816 -0.000012468 17 1 -0.000092013 0.000036225 -0.000076928 18 1 -0.000028013 0.000041638 -0.000014287 19 6 0.000558543 -0.000269978 0.000433885 20 1 0.000069812 0.000000424 0.000043511 21 1 0.000047453 -0.000057157 0.000047495 22 1 0.000050599 -0.000019083 0.000039119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277945 RMS 0.000297647 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 = 0.008510226 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.18684 # 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 2.362912 1.111134 0.697284 2 1 0 3.303261 1.378595 1.180832 3 6 0 1.575562 1.980639 0.055228 4 1 0 1.817766 3.043200 -0.030978 5 6 0 0.330742 1.534146 -0.595663 6 1 0 0.310218 1.612888 -1.690227 7 6 0 -0.669117 0.993543 0.109954 8 1 0 -0.672389 0.953461 1.207240 9 6 0 1.986972 -0.324730 0.807848 10 8 0 1.556087 -0.924513 1.762554 11 8 0 2.188795 -0.920434 -0.416255 12 6 0 -1.813137 0.320489 -0.533959 13 8 0 -1.924626 -0.093709 -1.665798 14 8 0 -2.798811 0.144746 0.412192 15 6 0 -3.946896 -0.657979 0.029765 16 1 0 -4.175052 -0.538959 -1.035863 17 1 0 -3.712049 -1.700166 0.267197 18 1 0 -4.748719 -0.266589 0.664487 19 6 0 1.727840 -2.289203 -0.580090 20 1 0 1.763081 -2.836651 0.368564 21 1 0 0.706133 -2.239153 -0.971703 22 1 0 2.424457 -2.703887 -1.315943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090693 0.000000 3 C 1.337235 2.148112 0.000000 4 H 2.135517 2.538915 1.093220 0.000000 5 C 2.445479 3.466410 1.473971 2.192568 0.000000 6 H 3.188342 4.154056 2.186996 2.659249 1.097585 7 C 3.090628 4.132171 2.452741 3.225763 1.337859 8 H 3.081877 3.998403 2.726813 3.478658 2.143345 9 C 1.488374 2.184731 2.459761 3.474941 2.858034 10 O 2.435081 2.948784 3.369756 4.362107 3.620451 11 O 2.323263 3.013015 3.002428 3.999562 3.083749 12 C 4.424982 5.498875 3.819231 4.566137 2.464344 13 O 5.041704 6.132030 4.417710 5.149595 2.980232 14 O 5.259141 6.272837 4.757423 5.469024 3.569357 15 C 6.587034 7.618226 6.120498 6.850821 4.847140 16 H 6.962153 8.032181 6.372474 7.053760 4.979330 17 H 6.707721 7.715444 6.446091 7.291590 5.248758 18 H 7.243927 8.234539 6.739270 7.386278 5.534578 19 C 3.687450 4.362974 4.319534 5.361356 4.070642 20 H 4.006602 4.560728 4.831111 5.893664 4.699489 21 H 4.093269 4.946371 4.429124 5.479411 3.810526 22 H 4.314077 4.865475 4.954344 5.920154 4.781566 6 7 8 9 10 6 H 0.000000 7 C 2.140873 0.000000 8 H 3.129804 1.098023 0.000000 9 C 3.578582 3.046261 2.977496 0.000000 10 O 4.462319 3.370691 2.966693 1.207007 0.000000 11 O 3.401438 3.479635 3.785972 1.376236 2.268820 12 C 2.741512 1.475265 2.175714 4.081371 4.263294 13 O 2.812045 2.431401 3.304392 4.633886 4.955724 14 O 4.030095 2.312445 2.409937 4.825005 4.683155 15 C 5.122327 3.671211 3.834786 5.993936 5.775502 16 H 5.017598 3.994126 4.418991 6.435504 6.389503 17 H 5.566549 4.066967 4.143060 5.887526 5.530912 18 H 5.888120 4.305646 4.289472 6.737467 6.433444 19 C 4.297485 4.122861 4.412541 2.419231 2.716590 20 H 5.113496 4.544541 4.582558 2.559853 2.375358 21 H 3.938432 3.675814 4.103766 2.910733 3.150692 22 H 4.821270 5.027362 5.416004 3.219049 3.660244 11 12 13 14 15 11 O 0.000000 12 C 4.191564 0.000000 13 O 4.377792 1.210393 0.000000 14 O 5.166928 1.377548 2.266959 0.000000 15 C 6.157477 2.414148 2.698688 1.452142 0.000000 16 H 6.405309 2.563045 2.378968 2.111481 1.096259 17 H 5.991247 2.886306 3.084162 2.063668 1.094386 18 H 7.051568 3.224682 3.665463 2.008728 1.094978 19 C 1.453564 4.398994 4.397666 5.234435 5.935946 20 H 2.114016 4.855041 5.026087 5.449908 6.120886 21 H 2.060541 3.618026 3.464908 4.459010 5.015350 22 H 2.011388 5.264557 5.084285 6.195458 6.825747 16 17 18 19 20 16 H 0.000000 17 H 1.805752 0.000000 18 H 1.815067 1.813192 0.000000 19 C 6.173753 5.536899 6.898243 0.000000 20 H 6.520218 5.592756 7.006878 1.095850 0.000000 21 H 5.169211 4.620142 6.026901 1.095332 1.808442 22 H 6.951178 6.416424 7.830516 1.094860 1.814555 21 22 21 H 0.000000 22 H 1.813041 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4045970 0.5449840 0.4839011 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5635821937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221131003373 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=1.48D-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=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=5.20D-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 0.000061203 0.000068439 -0.000171887 2 1 0.000005560 0.000023939 -0.000030703 3 6 -0.000184112 -0.000098034 -0.000074670 4 1 -0.000027220 -0.000005827 -0.000010696 5 6 -0.000243079 -0.000148280 0.000079302 6 1 -0.000043120 0.000021677 0.000017169 7 6 -0.000061013 -0.000497984 0.000052032 8 1 0.000013348 -0.000085886 -0.000009682 9 6 0.000408587 -0.000003997 0.000068861 10 8 0.001245641 0.000004489 0.000351407 11 8 0.000162151 -0.000111521 0.000072270 12 6 -0.000297982 0.000002359 -0.000104603 13 8 -0.000821721 0.000970205 -0.000341511 14 8 -0.000235152 -0.000399268 -0.000011980 15 6 -0.000554049 0.000434989 -0.000338620 16 1 -0.000039795 0.000088224 -0.000010245 17 1 -0.000088989 0.000036291 -0.000075427 18 1 -0.000026356 0.000039465 -0.000012237 19 6 0.000558062 -0.000265109 0.000424225 20 1 0.000070383 0.000000222 0.000041970 21 1 0.000047557 -0.000056478 0.000047582 22 1 0.000050096 -0.000017913 0.000037442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245641 RMS 0.000291238 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 = 0.008692068 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.36404 # 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 2.363637 1.111929 0.695291 2 1 0 3.304368 1.382036 1.176797 3 6 0 1.573350 1.979506 0.054332 4 1 0 1.813935 3.042499 -0.032484 5 6 0 0.327957 1.532410 -0.594788 6 1 0 0.304367 1.616004 -1.688998 7 6 0 -0.669867 0.987739 0.110585 8 1 0 -0.670499 0.941515 1.207579 9 6 0 1.991835 -0.324680 0.808499 10 8 0 1.566969 -0.924603 1.765837 11 8 0 2.190286 -0.921357 -0.415652 12 6 0 -1.816628 0.320698 -0.534829 13 8 0 -1.931933 -0.085273 -1.669261 14 8 0 -2.800782 0.141346 0.412233 15 6 0 -3.953484 -0.652848 0.025825 16 1 0 -4.181590 -0.526529 -1.038992 17 1 0 -3.724106 -1.697615 0.257140 18 1 0 -4.752874 -0.260787 0.663194 19 6 0 1.734485 -2.292373 -0.575117 20 1 0 1.773134 -2.837186 0.374951 21 1 0 0.712055 -2.247202 -0.965343 22 1 0 2.431591 -2.706461 -1.310842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090771 0.000000 3 C 1.337188 2.147864 0.000000 4 H 2.135165 2.537891 1.093331 0.000000 5 C 2.446446 3.467008 1.473857 2.191959 0.000000 6 H 3.190535 4.155421 2.186698 2.656637 1.097652 7 C 3.091836 4.133621 2.453322 3.226729 1.337861 8 H 3.081794 3.999322 2.728051 3.481997 2.143501 9 C 1.488253 2.184322 2.460319 3.475168 2.861204 10 O 2.434792 2.947220 3.370926 4.362666 3.625550 11 O 2.323466 3.013750 3.002749 4.000077 3.085666 12 C 4.428753 5.502790 3.819779 4.565254 2.463958 13 O 5.047406 6.137743 4.418268 5.147186 2.979680 14 O 5.262450 6.276682 4.758147 5.469011 3.569056 15 C 6.593074 7.625083 6.121764 6.849971 4.846777 16 H 6.966511 8.036909 6.371413 7.049634 4.977204 17 H 6.719087 7.728484 6.451775 7.295373 5.251482 18 H 7.247765 8.239041 6.738749 7.383674 5.532894 19 C 3.687688 4.362914 4.321009 5.362987 4.075252 20 H 4.005848 4.559547 4.831484 5.893926 4.703435 21 H 4.095020 4.947749 4.432452 5.483184 3.817108 22 H 4.313849 4.864761 4.955660 5.921676 4.786026 6 7 8 9 10 6 H 0.000000 7 C 2.140642 0.000000 8 H 3.129769 1.097967 0.000000 9 C 3.584870 3.048637 2.974985 0.000000 10 O 4.470428 3.376440 2.966531 1.207028 0.000000 11 O 3.408269 3.478801 3.780114 1.376210 2.268795 12 C 2.740172 1.475318 2.176008 4.089674 4.276981 13 O 2.809941 2.431464 3.304802 4.646780 4.974604 14 O 4.028863 2.312612 2.410592 4.831500 4.695289 15 C 5.120312 3.671627 3.836212 6.005588 5.794557 16 H 5.013658 3.993336 4.419276 6.447104 6.408702 17 H 5.567416 4.069519 4.146427 5.904315 5.556005 18 H 5.884797 4.305245 4.290416 6.746577 6.449565 19 C 4.308291 4.124347 4.406811 2.419182 2.716418 20 H 5.123286 4.546229 4.576373 2.559000 2.373825 21 H 3.951487 3.678611 4.098898 2.912121 3.152696 22 H 4.832368 5.028580 5.410465 3.218366 3.659036 11 12 13 14 15 11 O 0.000000 12 C 4.196697 0.000000 13 O 4.388993 1.210390 0.000000 14 O 5.169671 1.377553 2.266908 0.000000 15 C 6.165461 2.414182 2.698541 1.452162 0.000000 16 H 6.414456 2.562229 2.377584 2.111573 1.096277 17 H 6.002938 2.887780 3.085863 2.063579 1.094376 18 H 7.057459 3.224116 3.664541 2.008819 1.094977 19 C 1.453571 4.409101 4.417132 5.240849 5.949972 20 H 2.114112 4.866860 5.047707 5.458366 6.139004 21 H 2.060387 3.629558 3.487134 4.465748 5.029078 22 H 2.011514 5.273827 5.102884 6.201348 6.839092 16 17 18 19 20 16 H 0.000000 17 H 1.805739 0.000000 18 H 1.815054 1.813206 0.000000 19 C 6.191392 5.553612 6.909890 0.000000 20 H 6.541950 5.615350 7.022086 1.095876 0.000000 21 H 5.187861 4.634225 6.038495 1.095299 1.808413 22 H 6.968513 6.431869 7.841854 1.094859 1.814539 21 22 21 H 0.000000 22 H 1.813034 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4053730 0.5431912 0.4825754 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4014916858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221247449731 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 0.000054372 0.000064312 -0.000163541 2 1 0.000004639 0.000023266 -0.000029200 3 6 -0.000181429 -0.000099305 -0.000073025 4 1 -0.000026734 -0.000006013 -0.000010367 5 6 -0.000235779 -0.000148952 0.000072171 6 1 -0.000041392 0.000019992 0.000016259 7 6 -0.000064547 -0.000480608 0.000042359 8 1 0.000012074 -0.000082510 -0.000010226 9 6 0.000396662 -0.000005979 0.000069149 10 8 0.001213440 0.000001992 0.000339816 11 8 0.000161974 -0.000111622 0.000074779 12 6 -0.000294366 0.000006608 -0.000106859 13 8 -0.000807415 0.000958186 -0.000329531 14 8 -0.000229687 -0.000390717 -0.000016062 15 6 -0.000536861 0.000423833 -0.000321819 16 1 -0.000039125 0.000086579 -0.000008071 17 1 -0.000085985 0.000036313 -0.000073942 18 1 -0.000024752 0.000037245 -0.000010310 19 6 0.000556913 -0.000260142 0.000414562 20 1 0.000070865 0.000000052 0.000040422 21 1 0.000047624 -0.000055746 0.000047655 22 1 0.000049507 -0.000016783 0.000035781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213440 RMS 0.000284849 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 = 0.008885771 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.54123 # 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 2.364297 1.112694 0.693349 2 1 0 3.305363 1.385459 1.172877 3 6 0 1.571121 1.978330 0.053434 4 1 0 1.810087 3.041754 -0.033979 5 6 0 0.325192 1.530625 -0.593976 6 1 0 0.298621 1.618945 -1.687814 7 6 0 -0.670673 0.982016 0.111118 8 1 0 -0.668740 0.929776 1.207783 9 6 0 1.996666 -0.324653 0.809169 10 8 0 1.577811 -0.924716 1.769091 11 8 0 2.191811 -0.922301 -0.415013 12 6 0 -1.820153 0.320961 -0.535741 13 8 0 -1.939279 -0.076751 -1.672697 14 8 0 -2.802752 0.137942 0.412241 15 6 0 -3.960013 -0.647734 0.021995 16 1 0 -4.188189 -0.514037 -1.041923 17 1 0 -3.736011 -1.695022 0.247050 18 1 0 -4.756904 -0.255153 0.662165 19 6 0 1.741268 -2.295556 -0.570147 20 1 0 1.783487 -2.837775 0.381283 21 1 0 0.718081 -2.255334 -0.958838 22 1 0 2.438806 -2.708932 -1.305862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090850 0.000000 3 C 1.337141 2.147614 0.000000 4 H 2.134813 2.536861 1.093442 0.000000 5 C 2.447412 3.467603 1.473744 2.191351 0.000000 6 H 3.192686 4.156750 2.186403 2.654069 1.097719 7 C 3.093075 4.135089 2.453897 3.227653 1.337862 8 H 3.081788 4.000296 2.729280 3.485256 2.143655 9 C 1.488131 2.183909 2.460886 3.475400 2.864384 10 O 2.434507 2.945644 3.372122 4.363244 3.630680 11 O 2.323666 3.014490 3.003058 4.000579 3.087578 12 C 4.432508 5.506673 3.820306 4.564331 2.463571 13 O 5.053091 6.143421 4.418801 5.144727 2.979114 14 O 5.265697 6.280441 4.758838 5.468959 3.568763 15 C 6.598994 7.631782 6.122961 6.849051 4.846405 16 H 6.970832 8.041565 6.370350 7.045489 4.975129 17 H 6.730246 7.741284 6.457295 7.298988 5.254093 18 H 7.251447 8.243336 6.738168 7.381028 5.531238 19 C 3.687921 4.362844 4.322489 5.364615 4.079890 20 H 4.005113 4.558337 4.831920 5.894235 4.707512 21 H 4.096751 4.949103 4.435796 5.486983 3.823738 22 H 4.313609 4.864063 4.956913 5.923121 4.790406 6 7 8 9 10 6 H 0.000000 7 C 2.140412 0.000000 8 H 3.129732 1.097911 0.000000 9 C 3.591080 3.051123 2.972688 0.000000 10 O 4.478474 3.382333 2.966681 1.207048 0.000000 11 O 3.414985 3.478081 3.774441 1.376185 2.268769 12 C 2.738839 1.475372 2.176300 4.098012 4.290702 13 O 2.807812 2.431531 3.305228 4.659697 4.993483 14 O 4.027669 2.312768 2.411202 4.837971 4.707400 15 C 5.118324 3.672027 3.837591 6.017146 5.813480 16 H 5.009816 3.992568 4.419536 6.458703 6.427847 17 H 5.568153 4.072015 4.149786 5.920935 5.580921 18 H 5.881580 4.304826 4.291251 6.755527 6.465463 19 C 4.318997 4.126022 4.401357 2.419132 2.716239 20 H 5.133063 4.548262 4.570663 2.558185 2.372363 21 H 3.964517 3.681559 4.094197 2.913444 3.154564 22 H 4.843222 5.029889 5.405132 3.217705 3.657878 11 12 13 14 15 11 O 0.000000 12 C 4.201920 0.000000 13 O 4.400299 1.210387 0.000000 14 O 5.172439 1.377559 2.266859 0.000000 15 C 6.173435 2.414216 2.698401 1.452182 0.000000 16 H 6.423714 2.561452 2.376277 2.111660 1.096295 17 H 6.014524 2.889198 3.087471 2.063497 1.094367 18 H 7.063288 3.223569 3.663662 2.008904 1.094977 19 C 1.453577 4.419396 4.436794 5.247392 5.964105 20 H 2.114203 4.879013 5.069623 5.467124 6.157366 21 H 2.060244 3.641283 3.509613 4.472572 5.042913 22 H 2.011633 5.283188 5.121579 6.207295 6.852490 16 17 18 19 20 16 H 0.000000 17 H 1.805725 0.000000 18 H 1.815041 1.813220 0.000000 19 C 6.209255 5.570371 6.921566 0.000000 20 H 6.564007 5.638152 7.037439 1.095902 0.000000 21 H 5.206775 4.648338 6.050111 1.095267 1.808383 22 H 6.986007 6.447318 7.853178 1.094859 1.814525 21 22 21 H 0.000000 22 H 1.813028 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4061481 0.5414027 0.4812498 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2391103569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221361255932 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=4.29D-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=4.21D-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 0.000047949 0.000060238 -0.000155495 2 1 0.000003769 0.000022591 -0.000027749 3 6 -0.000178564 -0.000100502 -0.000071509 4 1 -0.000026233 -0.000006193 -0.000010062 5 6 -0.000228475 -0.000149546 0.000065204 6 1 -0.000039671 0.000018317 0.000015328 7 6 -0.000068050 -0.000463138 0.000033268 8 1 0.000010813 -0.000079135 -0.000010675 9 6 0.000384943 -0.000007893 0.000069372 10 8 0.001181357 -0.000000290 0.000328471 11 8 0.000161846 -0.000111777 0.000077137 12 6 -0.000290731 0.000010878 -0.000108818 13 8 -0.000792877 0.000945913 -0.000317490 14 8 -0.000224425 -0.000382075 -0.000020037 15 6 -0.000519887 0.000412288 -0.000305642 16 1 -0.000038427 0.000084883 -0.000005947 17 1 -0.000083004 0.000036294 -0.000072476 18 1 -0.000023199 0.000034984 -0.000008508 19 6 0.000555114 -0.000255094 0.000404907 20 1 0.000071260 -0.000000085 0.000038869 21 1 0.000047656 -0.000054965 0.000047715 22 1 0.000048836 -0.000015693 0.000034140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181357 RMS 0.000278483 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 = 0.009093140 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.71843 # 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 2.364895 1.113429 0.691460 2 1 0 3.306250 1.388864 1.169071 3 6 0 1.568877 1.977111 0.052533 4 1 0 1.806222 3.040963 -0.035465 5 6 0 0.322448 1.528788 -0.593230 6 1 0 0.292983 1.621705 -1.686681 7 6 0 -0.671536 0.976376 0.111553 8 1 0 -0.667119 0.918255 1.207858 9 6 0 2.001464 -0.324651 0.809857 10 8 0 1.588612 -0.924852 1.772316 11 8 0 2.193370 -0.923267 -0.414337 12 6 0 -1.823713 0.321282 -0.536694 13 8 0 -1.946664 -0.068140 -1.676107 14 8 0 -2.804723 0.134536 0.412216 15 6 0 -3.966482 -0.642644 0.018274 16 1 0 -4.194848 -0.501486 -1.044657 17 1 0 -3.747758 -1.692392 0.236922 18 1 0 -4.760812 -0.249701 0.661398 19 6 0 1.748186 -2.298752 -0.565180 20 1 0 1.794140 -2.838416 0.387557 21 1 0 0.724209 -2.263545 -0.952183 22 1 0 2.446096 -2.711300 -1.301007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090929 0.000000 3 C 1.337094 2.147361 0.000000 4 H 2.134461 2.535828 1.093553 0.000000 5 C 2.448375 3.468193 1.473631 2.190745 0.000000 6 H 3.194795 4.158042 2.186111 2.651547 1.097787 7 C 3.094348 4.136577 2.454466 3.228532 1.337864 8 H 3.081861 4.001329 2.730499 3.488432 2.143807 9 C 1.488010 2.183492 2.461459 3.475637 2.867575 10 O 2.434226 2.944056 3.373341 4.363842 3.635839 11 O 2.323862 3.015233 3.003357 4.001068 3.089486 12 C 4.436247 5.510525 3.820814 4.563368 2.463183 13 O 5.058756 6.149065 4.419307 5.142216 2.978534 14 O 5.268886 6.284120 4.759499 5.468871 3.568481 15 C 6.604794 7.638324 6.124091 6.848063 4.846027 16 H 6.975119 8.046148 6.369286 7.041326 4.973104 17 H 6.741199 7.753842 6.462651 7.302434 5.256589 18 H 7.254979 8.247431 6.737534 7.378349 5.529615 19 C 3.688150 4.362763 4.323971 5.366240 4.084554 20 H 4.004397 4.557097 4.832420 5.894590 4.711718 21 H 4.098459 4.950430 4.439154 5.490805 3.830411 22 H 4.313359 4.863383 4.958103 5.924489 4.794703 6 7 8 9 10 6 H 0.000000 7 C 2.140184 0.000000 8 H 3.129695 1.097853 0.000000 9 C 3.597209 3.053724 2.970615 0.000000 10 O 4.486453 3.388373 2.967149 1.207068 0.000000 11 O 3.421580 3.477484 3.768967 1.376161 2.268741 12 C 2.737511 1.475426 2.176591 4.106386 4.304455 13 O 2.805656 2.431603 3.305671 4.672636 5.012359 14 O 4.026515 2.312916 2.411765 4.844420 4.719488 15 C 5.116365 3.672411 3.838921 6.028607 5.832270 16 H 5.006073 3.991820 4.419770 6.470300 6.446936 17 H 5.568759 4.074455 4.153136 5.937383 5.605657 18 H 5.878476 4.304390 4.291977 6.764320 6.481138 19 C 4.329591 4.127891 4.396191 2.419081 2.716055 20 H 5.142821 4.550645 4.565442 2.557407 2.370975 21 H 3.977513 3.684661 4.089673 2.914700 3.156294 22 H 4.853820 5.031293 5.400016 3.217070 3.656773 11 12 13 14 15 11 O 0.000000 12 C 4.207235 0.000000 13 O 4.411710 1.210383 0.000000 14 O 5.175237 1.377565 2.266812 0.000000 15 C 6.181399 2.414251 2.698268 1.452200 0.000000 16 H 6.433082 2.560715 2.375048 2.111742 1.096312 17 H 6.026002 2.890556 3.088983 2.063422 1.094357 18 H 7.069056 3.223042 3.662830 2.008983 1.094976 19 C 1.453583 4.429882 4.456647 5.254063 5.978340 20 H 2.114288 4.891502 5.091832 5.476184 6.175966 21 H 2.060112 3.653200 3.532341 4.479480 5.056846 22 H 2.011745 5.292636 5.140363 6.213293 6.865930 16 17 18 19 20 16 H 0.000000 17 H 1.805710 0.000000 18 H 1.815030 1.813234 0.000000 19 C 6.227337 5.587167 6.933265 0.000000 20 H 6.586384 5.661157 7.052930 1.095927 0.000000 21 H 5.225947 4.662475 6.061738 1.095235 1.808351 22 H 7.003651 6.462756 7.864478 1.094858 1.814512 21 22 21 H 0.000000 22 H 1.813024 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4069227 0.5396186 0.4799243 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0764315861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000054 0.000034 0.000001 Rot= 1.000000 0.000029 0.000030 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221472434555 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=1.57D-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=6.96D-07 Max=5.10D-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 0.000041918 0.000056230 -0.000147745 2 1 0.000002949 0.000021918 -0.000026350 3 6 -0.000175519 -0.000101622 -0.000070114 4 1 -0.000025717 -0.000006367 -0.000009781 5 6 -0.000221177 -0.000150051 0.000058403 6 1 -0.000037965 0.000016660 0.000014378 7 6 -0.000071512 -0.000445612 0.000024749 8 1 0.000009568 -0.000075768 -0.000011035 9 6 0.000373414 -0.000009743 0.000069520 10 8 0.001149408 -0.000002363 0.000317367 11 8 0.000161737 -0.000111972 0.000079332 12 6 -0.000287055 0.000015161 -0.000110480 13 8 -0.000778111 0.000933379 -0.000305403 14 8 -0.000219349 -0.000373350 -0.000023891 15 6 -0.000503138 0.000400387 -0.000290091 16 1 -0.000037702 0.000083140 -0.000003870 17 1 -0.000080053 0.000036239 -0.000071030 18 1 -0.000021694 0.000032688 -0.000006829 19 6 0.000552685 -0.000249982 0.000395277 20 1 0.000071571 -0.000000190 0.000037309 21 1 0.000047655 -0.000054139 0.000047761 22 1 0.000048086 -0.000014644 0.000032522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149408 RMS 0.000272139 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 = 0.009316078 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 17.89563 # 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 2.365432 1.114132 0.689621 2 1 0 3.307030 1.392249 1.165379 3 6 0 1.566618 1.975848 0.051627 4 1 0 1.802345 3.040126 -0.036944 5 6 0 0.319726 1.526899 -0.592549 6 1 0 0.287458 1.624276 -1.685601 7 6 0 -0.672458 0.970827 0.111893 8 1 0 -0.665638 0.906965 1.207808 9 6 0 2.006230 -0.324674 0.810565 10 8 0 1.599369 -0.925009 1.775512 11 8 0 2.194967 -0.924255 -0.413624 12 6 0 -1.827307 0.321663 -0.537686 13 8 0 -1.954085 -0.059440 -1.679486 14 8 0 -2.806696 0.131129 0.412157 15 6 0 -3.972892 -0.637584 0.014659 16 1 0 -4.201566 -0.488882 -1.047193 17 1 0 -3.759341 -1.689729 0.226753 18 1 0 -4.764599 -0.244444 0.660889 19 6 0 1.755238 -2.301960 -0.560216 20 1 0 1.805094 -2.839108 0.393774 21 1 0 0.730437 -2.271831 -0.945375 22 1 0 2.453451 -2.713568 -1.296281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091010 0.000000 3 C 1.337046 2.147106 0.000000 4 H 2.134109 2.534790 1.093664 0.000000 5 C 2.449336 3.468779 1.473519 2.190140 0.000000 6 H 3.196858 4.159295 2.185822 2.649072 1.097855 7 C 3.095655 4.138086 2.455028 3.229366 1.337866 8 H 3.082016 4.002423 2.731709 3.491522 2.143956 9 C 1.487889 2.183071 2.462040 3.475877 2.870774 10 O 2.433949 2.942457 3.374584 4.364458 3.641024 11 O 2.324055 3.015979 3.003644 4.001545 3.091391 12 C 4.439972 5.514345 3.821302 4.562363 2.462794 13 O 5.064402 6.154672 4.419785 5.139652 2.977939 14 O 5.272019 6.287719 4.760131 5.468749 3.568210 15 C 6.610479 7.644713 6.125158 6.847012 4.845643 16 H 6.979372 8.050661 6.368221 7.037147 4.971132 17 H 6.751943 7.766158 6.467841 7.305712 5.258968 18 H 7.258368 8.251332 6.736855 7.375644 5.528031 19 C 3.688375 4.362673 4.325456 5.367860 4.089242 20 H 4.003700 4.555828 4.832984 5.894992 4.716054 21 H 4.100142 4.951727 4.442521 5.494645 3.837124 22 H 4.313100 4.862725 4.959228 5.925780 4.798914 6 7 8 9 10 6 H 0.000000 7 C 2.139958 0.000000 8 H 3.129656 1.097796 0.000000 9 C 3.603252 3.056441 2.968773 0.000000 10 O 4.494360 3.394558 2.967941 1.207088 0.000000 11 O 3.428050 3.477015 3.763704 1.376139 2.268713 12 C 2.736191 1.475481 2.176879 4.114795 4.318240 13 O 2.803471 2.431678 3.306131 4.685595 5.031229 14 O 4.025403 2.313055 2.412284 4.850849 4.731551 15 C 5.114438 3.672779 3.840204 6.039973 5.850924 16 H 5.002433 3.991094 4.419978 6.481894 6.465966 17 H 5.569229 4.076837 4.156476 5.953656 5.630207 18 H 5.875493 4.303940 4.292592 6.772958 6.496588 19 C 4.340068 4.129960 4.391326 2.419028 2.715863 20 H 5.152554 4.553387 4.560727 2.556668 2.369663 21 H 3.990465 3.687921 4.085335 2.915886 3.157879 22 H 4.864153 5.032795 5.395131 3.216461 3.655723 11 12 13 14 15 11 O 0.000000 12 C 4.212647 0.000000 13 O 4.423228 1.210380 0.000000 14 O 5.178067 1.377572 2.266767 0.000000 15 C 6.189353 2.414285 2.698140 1.452218 0.000000 16 H 6.442561 2.560016 2.373896 2.111818 1.096327 17 H 6.037369 2.891855 3.090395 2.063355 1.094348 18 H 7.074764 3.222537 3.662045 2.009057 1.094976 19 C 1.453589 4.440556 4.476688 5.260862 5.992670 20 H 2.114368 4.904329 5.114332 5.485550 6.194801 21 H 2.059992 3.665308 3.555313 4.486470 5.070871 22 H 2.011849 5.302169 5.159227 6.219341 6.879401 16 17 18 19 20 16 H 0.000000 17 H 1.805695 0.000000 18 H 1.815021 1.813248 0.000000 19 C 6.245631 5.603992 6.944980 0.000000 20 H 6.609078 5.684357 7.068558 1.095952 0.000000 21 H 5.245371 4.676626 6.073368 1.095204 1.808317 22 H 7.021433 6.478169 7.875744 1.094858 1.814500 21 22 21 H 0.000000 22 H 1.813021 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076970 0.5378387 0.4785987 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9134510992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000049 0.000033 0.000004 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221580999106 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.48D-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 0.000036261 0.000052284 -0.000140291 2 1 0.000002178 0.000021243 -0.000025002 3 6 -0.000172306 -0.000102653 -0.000068838 4 1 -0.000025187 -0.000006533 -0.000009520 5 6 -0.000213901 -0.000150441 0.000051781 6 1 -0.000036274 0.000015026 0.000013416 7 6 -0.000074902 -0.000428064 0.000016797 8 1 0.000008345 -0.000072417 -0.000011307 9 6 0.000362075 -0.000011518 0.000069593 10 8 0.001117607 -0.000004241 0.000306502 11 8 0.000161617 -0.000112197 0.000081358 12 6 -0.000283337 0.000019436 -0.000111853 13 8 -0.000763129 0.000920574 -0.000293289 14 8 -0.000214435 -0.000364550 -0.000027617 15 6 -0.000486619 0.000388170 -0.000275163 16 1 -0.000036954 0.000081353 -0.000001839 17 1 -0.000077130 0.000036152 -0.000069607 18 1 -0.000020238 0.000030360 -0.000005274 19 6 0.000549644 -0.000244817 0.000385680 20 1 0.000071801 -0.000000261 0.000035744 21 1 0.000047625 -0.000053272 0.000047796 22 1 0.000047258 -0.000013636 0.000030931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117607 RMS 0.000265821 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 = 0.009556440 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.07282 # 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 2.365910 1.114802 0.687831 2 1 0 3.307706 1.395613 1.161797 3 6 0 1.564348 1.974539 0.050716 4 1 0 1.798456 3.039242 -0.038420 5 6 0 0.317029 1.524957 -0.591936 6 1 0 0.282050 1.626651 -1.684580 7 6 0 -0.673441 0.965373 0.112141 8 1 0 -0.664302 0.895915 1.207640 9 6 0 2.010964 -0.324721 0.811291 10 8 0 1.610082 -0.925187 1.778681 11 8 0 2.196601 -0.925269 -0.412875 12 6 0 -1.830938 0.322107 -0.538715 13 8 0 -1.961542 -0.050650 -1.682834 14 8 0 -2.808672 0.127721 0.412062 15 6 0 -3.979240 -0.632559 0.011149 16 1 0 -4.208340 -0.476228 -1.049530 17 1 0 -3.770756 -1.687039 0.216539 18 1 0 -4.768268 -0.239397 0.660633 19 6 0 1.762421 -2.305179 -0.555256 20 1 0 1.816352 -2.839851 0.399930 21 1 0 0.736762 -2.280189 -0.938408 22 1 0 2.460866 -2.715736 -1.291688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091091 0.000000 3 C 1.336999 2.146848 0.000000 4 H 2.133756 2.533748 1.093776 0.000000 5 C 2.450295 3.469360 1.473408 2.189536 0.000000 6 H 3.198874 4.160509 2.185535 2.646647 1.097924 7 C 3.096999 4.139616 2.455583 3.230152 1.337867 8 H 3.082255 4.003579 2.732907 3.494524 2.144103 9 C 1.487769 2.182646 2.462628 3.476121 2.873981 10 O 2.433677 2.940847 3.375850 4.365093 3.646232 11 O 2.324244 3.016726 3.003922 4.002010 3.093293 12 C 4.443683 5.518136 3.821770 4.561318 2.462405 13 O 5.070027 6.160242 4.420236 5.137034 2.977328 14 O 5.275100 6.291243 4.760736 5.468594 3.567953 15 C 6.616048 7.650951 6.126164 6.845900 4.845256 16 H 6.983592 8.055104 6.367159 7.032956 4.969214 17 H 6.762477 7.778231 6.472865 7.308820 5.261229 18 H 7.261618 8.255046 6.736137 7.372925 5.526492 19 C 3.688595 4.362572 4.326941 5.369474 4.093952 20 H 4.003022 4.554529 4.833613 5.895440 4.720521 21 H 4.101797 4.952992 4.445894 5.498502 3.843872 22 H 4.312834 4.862090 4.960289 5.926993 4.803037 6 7 8 9 10 6 H 0.000000 7 C 2.139733 0.000000 8 H 3.129616 1.097737 0.000000 9 C 3.609206 3.059278 2.967169 0.000000 10 O 4.502191 3.400889 2.969060 1.207107 0.000000 11 O 3.434390 3.476681 3.758663 1.376118 2.268683 12 C 2.734879 1.475535 2.177166 4.123241 4.332053 13 O 2.801259 2.431756 3.306608 4.698572 5.050089 14 O 4.024334 2.313185 2.412756 4.857260 4.743590 15 C 5.112545 3.673131 3.841437 6.051242 5.869439 16 H 4.998899 3.990388 4.420158 6.493485 6.484934 17 H 5.569563 4.079160 4.159806 5.969750 5.654566 18 H 5.872638 4.303478 4.293098 6.781443 6.511812 19 C 4.350420 4.132233 4.386774 2.418974 2.715666 20 H 5.162258 4.556492 4.556532 2.555968 2.368426 21 H 4.003366 3.691341 4.081193 2.917000 3.159318 22 H 4.874210 5.034399 5.390485 3.215880 3.654732 11 12 13 14 15 11 O 0.000000 12 C 4.218158 0.000000 13 O 4.434852 1.210377 0.000000 14 O 5.180933 1.377580 2.266723 0.000000 15 C 6.197297 2.414319 2.698017 1.452235 0.000000 16 H 6.452150 2.559357 2.372823 2.111889 1.096342 17 H 6.048620 2.893090 3.091705 2.063295 1.094339 18 H 7.080413 3.222054 3.661308 2.009124 1.094976 19 C 1.453594 4.451420 4.496914 5.267788 6.007091 20 H 2.114443 4.917495 5.137123 5.495223 6.213869 21 H 2.059884 3.677606 3.578528 4.493541 5.084980 22 H 2.011944 5.311783 5.178163 6.225435 6.892892 16 17 18 19 20 16 H 0.000000 17 H 1.805678 0.000000 18 H 1.815012 1.813262 0.000000 19 C 6.264132 5.620837 6.956705 0.000000 20 H 6.632085 5.707747 7.084317 1.095975 0.000000 21 H 5.265041 4.690783 6.084992 1.095174 1.808282 22 H 7.039342 6.493541 7.886964 1.094859 1.814490 21 22 21 H 0.000000 22 H 1.813019 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4084712 0.5360633 0.4772731 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7501668211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221686964035 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=1.49D-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=5.03D-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 0.000030972 0.000048404 -0.000133134 2 1 0.000001454 0.000020570 -0.000023705 3 6 -0.000168941 -0.000103581 -0.000067668 4 1 -0.000024643 -0.000006690 -0.000009279 5 6 -0.000206657 -0.000150706 0.000045349 6 1 -0.000034603 0.000013420 0.000012445 7 6 -0.000078198 -0.000410530 0.000009405 8 1 0.000007148 -0.000069089 -0.000011497 9 6 0.000350917 -0.000013220 0.000069584 10 8 0.001085970 -0.000005925 0.000295873 11 8 0.000161461 -0.000112441 0.000083206 12 6 -0.000279567 0.000023681 -0.000112940 13 8 -0.000747940 0.000907495 -0.000281164 14 8 -0.000209666 -0.000355684 -0.000031210 15 6 -0.000470339 0.000375672 -0.000260854 16 1 -0.000036183 0.000079525 0.000000147 17 1 -0.000074242 0.000036037 -0.000068208 18 1 -0.000018825 0.000028007 -0.000003841 19 6 0.000546009 -0.000239609 0.000376130 20 1 0.000071949 -0.000000298 0.000034172 21 1 0.000047568 -0.000052369 0.000047821 22 1 0.000046356 -0.000012668 0.000029369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085970 RMS 0.000259528 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 = 0.009817437 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.25002 # 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 2.366331 1.115439 0.686090 2 1 0 3.308281 1.398954 1.158325 3 6 0 1.562067 1.973185 0.049796 4 1 0 1.794558 3.038311 -0.039896 5 6 0 0.314355 1.522961 -0.591390 6 1 0 0.276762 1.628826 -1.683620 7 6 0 -0.674487 0.960018 0.112299 8 1 0 -0.663114 0.885116 1.207360 9 6 0 2.015666 -0.324794 0.812035 10 8 0 1.620748 -0.925384 1.781821 11 8 0 2.198274 -0.926307 -0.412090 12 6 0 -1.834606 0.322617 -0.539780 13 8 0 -1.969034 -0.041770 -1.686146 14 8 0 -2.810654 0.124313 0.411933 15 6 0 -3.985525 -0.627576 0.007740 16 1 0 -4.215169 -0.463528 -1.051670 17 1 0 -3.781996 -1.684325 0.206275 18 1 0 -4.771821 -0.234573 0.660627 19 6 0 1.769733 -2.308408 -0.550299 20 1 0 1.827913 -2.840643 0.406023 21 1 0 0.743184 -2.288616 -0.931278 22 1 0 2.468330 -2.717805 -1.287234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091172 0.000000 3 C 1.336951 2.146589 0.000000 4 H 2.133405 2.532702 1.093887 0.000000 5 C 2.451251 3.469938 1.473297 2.188933 0.000000 6 H 3.200842 4.161683 2.185251 2.644273 1.097993 7 C 3.098381 4.141168 2.456132 3.230889 1.337868 8 H 3.082582 4.004799 2.734096 3.497434 2.144246 9 C 1.487649 2.182218 2.463223 3.476370 2.877196 10 O 2.433409 2.939228 3.377137 4.365746 3.651463 11 O 2.324429 3.017475 3.004190 4.002463 3.095192 12 C 4.447380 5.521897 3.822219 4.560231 2.462016 13 O 5.075631 6.165773 4.420657 5.134360 2.976699 14 O 5.278131 6.294694 4.761318 5.468409 3.567710 15 C 6.621506 7.657041 6.127112 6.844732 4.844867 16 H 6.987782 8.059480 6.366102 7.028754 4.967352 17 H 6.772800 7.790060 6.477721 7.311760 5.263368 18 H 7.264737 8.258581 6.735388 7.370199 5.525004 19 C 3.688809 4.362460 4.328426 5.371082 4.098682 20 H 4.002364 4.553200 4.834306 5.895935 4.725117 21 H 4.103423 4.954224 4.449272 5.502372 3.850654 22 H 4.312560 4.861480 4.961285 5.928127 4.807068 6 7 8 9 10 6 H 0.000000 7 C 2.139510 0.000000 8 H 3.129575 1.097678 0.000000 9 C 3.615068 3.062237 2.965810 0.000000 10 O 4.509941 3.407366 2.970512 1.207126 0.000000 11 O 3.440597 3.476488 3.753854 1.376098 2.268652 12 C 2.733574 1.475589 2.177451 4.131723 4.345895 13 O 2.799017 2.431838 3.307101 4.711565 5.068935 14 O 4.023312 2.313308 2.413182 4.863655 4.755605 15 C 5.110689 3.673468 3.842621 6.062414 5.887814 16 H 4.995473 3.989704 4.420311 6.505071 6.503838 17 H 5.569757 4.081421 4.163126 5.985662 5.678730 18 H 5.869919 4.303006 4.293494 6.789775 6.526809 19 C 4.360641 4.134713 4.382546 2.418918 2.715463 20 H 5.171928 4.559968 4.552872 2.555307 2.367268 21 H 4.016208 3.694925 4.077256 2.918039 3.160605 22 H 4.883984 5.036107 5.386092 3.215329 3.653802 11 12 13 14 15 11 O 0.000000 12 C 4.223771 0.000000 13 O 4.446581 1.210374 0.000000 14 O 5.183838 1.377589 2.266682 0.000000 15 C 6.205230 2.414353 2.697899 1.452251 0.000000 16 H 6.461849 2.558738 2.371827 2.111955 1.096357 17 H 6.059752 2.894260 3.092908 2.063243 1.094330 18 H 7.086004 3.221595 3.660620 2.009186 1.094977 19 C 1.453599 4.462472 4.517319 5.274843 6.021595 20 H 2.114511 4.931004 5.160201 5.505207 6.233166 21 H 2.059789 3.690095 3.601981 4.500689 5.099166 22 H 2.012032 5.321476 5.197162 6.231571 6.906393 16 17 18 19 20 16 H 0.000000 17 H 1.805661 0.000000 18 H 1.815005 1.813276 0.000000 19 C 6.282834 5.637693 6.968434 0.000000 20 H 6.655403 5.731321 7.100205 1.095998 0.000000 21 H 5.284951 4.704938 6.096600 1.095144 1.808244 22 H 7.057366 6.508857 7.898126 1.094859 1.814481 21 22 21 H 0.000000 22 H 1.813019 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4092456 0.5342923 0.4759475 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5865790921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000037 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221790344705 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=3.48D-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 0.000026034 0.000044600 -0.000126272 2 1 0.000000776 0.000019897 -0.000022461 3 6 -0.000165425 -0.000104404 -0.000066596 4 1 -0.000024086 -0.000006839 -0.000009057 5 6 -0.000199457 -0.000150832 0.000039114 6 1 -0.000032955 0.000011849 0.000011470 7 6 -0.000081386 -0.000393045 0.000002560 8 1 0.000005979 -0.000065792 -0.000011610 9 6 0.000339937 -0.000014849 0.000069488 10 8 0.001054511 -0.000007425 0.000285473 11 8 0.000161250 -0.000112690 0.000084874 12 6 -0.000275737 0.000027886 -0.000113750 13 8 -0.000732553 0.000894135 -0.000269047 14 8 -0.000205023 -0.000346764 -0.000034659 15 6 -0.000454307 0.000362928 -0.000247162 16 1 -0.000035392 0.000077658 0.000002092 17 1 -0.000071390 0.000035900 -0.000066835 18 1 -0.000017454 0.000025634 -0.000002529 19 6 0.000541792 -0.000234374 0.000366638 20 1 0.000072019 -0.000000301 0.000032593 21 1 0.000047487 -0.000051432 0.000047835 22 1 0.000045381 -0.000011740 0.000027840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054511 RMS 0.000253262 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 = 0.010101662 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.42721 # 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 2.366696 1.116042 0.684396 2 1 0 3.308757 1.402271 1.154960 3 6 0 1.559777 1.971785 0.048867 4 1 0 1.790653 3.037330 -0.041373 5 6 0 0.311708 1.520911 -0.590913 6 1 0 0.271597 1.630795 -1.682726 7 6 0 -0.675596 0.954769 0.112371 8 1 0 -0.662079 0.874579 1.206972 9 6 0 2.020336 -0.324892 0.812798 10 8 0 1.631364 -0.925600 1.784934 11 8 0 2.199988 -0.927373 -0.411268 12 6 0 -1.838310 0.323194 -0.540878 13 8 0 -1.976558 -0.032799 -1.689422 14 8 0 -2.812642 0.120907 0.411768 15 6 0 -3.991747 -0.622641 0.004431 16 1 0 -4.222053 -0.450786 -1.053611 17 1 0 -3.793056 -1.681593 0.195957 18 1 0 -4.775260 -0.229988 0.660866 19 6 0 1.777172 -2.311647 -0.545347 20 1 0 1.839779 -2.841483 0.412053 21 1 0 0.749698 -2.297109 -0.923979 22 1 0 2.475836 -2.719778 -1.282921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091254 0.000000 3 C 1.336904 2.146327 0.000000 4 H 2.133053 2.531654 1.093999 0.000000 5 C 2.452205 3.470511 1.473188 2.188332 0.000000 6 H 3.202761 4.162815 2.184971 2.641952 1.098062 7 C 3.099801 4.142743 2.456674 3.231576 1.337869 8 H 3.082998 4.006084 2.735272 3.500250 2.144388 9 C 1.487529 2.181787 2.463824 3.476622 2.880417 10 O 2.433146 2.937600 3.378445 4.366415 3.656714 11 O 2.324611 3.018224 3.004448 4.002905 3.097091 12 C 4.451065 5.525628 3.822649 4.559102 2.461627 13 O 5.081211 6.171263 4.421049 5.131631 2.976054 14 O 5.281114 6.298075 4.761879 5.468197 3.567484 15 C 6.626853 7.662986 6.128005 6.843510 4.844479 16 H 6.991941 8.063790 6.365050 7.024543 4.965548 17 H 6.782911 7.801644 6.482409 7.314531 5.265385 18 H 7.267729 8.261944 6.734615 7.367477 5.523571 19 C 3.689018 4.362337 4.329912 5.372683 4.103433 20 H 4.001726 4.551840 4.835064 5.896478 4.729844 21 H 4.105015 4.955419 4.452652 5.506253 3.857466 22 H 4.312281 4.860896 4.962216 5.929183 4.811005 6 7 8 9 10 6 H 0.000000 7 C 2.139289 0.000000 8 H 3.129532 1.097618 0.000000 9 C 3.620834 3.065320 2.964702 0.000000 10 O 4.517608 3.413989 2.972299 1.207144 0.000000 11 O 3.446668 3.476441 3.749288 1.376080 2.268620 12 C 2.732278 1.475644 2.177734 4.140242 4.359761 13 O 2.796746 2.431923 3.307611 4.724573 5.087764 14 O 4.022337 2.313423 2.413563 4.870035 4.767593 15 C 5.108872 3.673790 3.843756 6.073488 5.906044 16 H 4.992159 3.989042 4.420435 6.516652 6.522674 17 H 5.569808 4.083619 4.166435 6.001388 5.702693 18 H 5.867342 4.302527 4.293781 6.797957 6.541577 19 C 4.370724 4.137407 4.378653 2.418860 2.715253 20 H 5.181560 4.563820 4.549759 2.554687 2.366188 21 H 4.028983 3.698675 4.073533 2.918999 3.161737 22 H 4.893465 5.037923 5.381959 3.214810 3.652937 11 12 13 14 15 11 O 0.000000 12 C 4.229487 0.000000 13 O 4.458417 1.210371 0.000000 14 O 5.186785 1.377599 2.266641 0.000000 15 C 6.213152 2.414386 2.697784 1.452266 0.000000 16 H 6.471658 2.558158 2.370911 2.112016 1.096370 17 H 6.070761 2.895363 3.094000 2.063200 1.094322 18 H 7.091537 3.221161 3.659982 2.009241 1.094977 19 C 1.453604 4.473713 4.537901 5.282024 6.036176 20 H 2.114574 4.944855 5.183564 5.515503 6.252689 21 H 2.059707 3.702774 3.625669 4.507914 5.113423 22 H 2.012110 5.331243 5.216216 6.237745 6.919891 16 17 18 19 20 16 H 0.000000 17 H 1.805642 0.000000 18 H 1.814999 1.813291 0.000000 19 C 6.301733 5.654550 6.980159 0.000000 20 H 6.679028 5.755074 7.116218 1.096020 0.000000 21 H 5.305094 4.719081 6.108182 1.095114 1.808204 22 H 7.075494 6.524102 7.909220 1.094860 1.814474 21 22 21 H 0.000000 22 H 1.813020 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4100202 0.5325259 0.4746218 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4226907071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221891157402 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=1.50D-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=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.46D-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 0.000021439 0.000040874 -0.000119706 2 1 0.000000144 0.000019226 -0.000021267 3 6 -0.000161777 -0.000105112 -0.000065615 4 1 -0.000023517 -0.000006977 -0.000008852 5 6 -0.000192314 -0.000150808 0.000033089 6 1 -0.000031332 0.000010316 0.000010496 7 6 -0.000084443 -0.000375643 -0.000003746 8 1 0.000004842 -0.000062532 -0.000011650 9 6 0.000329129 -0.000016399 0.000069306 10 8 0.001023245 -0.000008746 0.000275298 11 8 0.000160963 -0.000112940 0.000086356 12 6 -0.000271841 0.000032027 -0.000114286 13 8 -0.000716980 0.000880491 -0.000256956 14 8 -0.000200489 -0.000337797 -0.000037961 15 6 -0.000438529 0.000349978 -0.000234079 16 1 -0.000034581 0.000075756 0.000003995 17 1 -0.000068578 0.000035746 -0.000065488 18 1 -0.000016123 0.000023245 -0.000001339 19 6 0.000537013 -0.000229117 0.000357213 20 1 0.000072011 -0.000000269 0.000031006 21 1 0.000047383 -0.000050465 0.000047841 22 1 0.000044334 -0.000010853 0.000026346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023245 RMS 0.000247025 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 = 0.010411922 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.60441 # 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 2.367008 1.116610 0.682747 2 1 0 3.309137 1.405562 1.151700 3 6 0 1.557480 1.970338 0.047927 4 1 0 1.786743 3.036300 -0.042854 5 6 0 0.309087 1.518807 -0.590505 6 1 0 0.266559 1.632552 -1.681901 7 6 0 -0.676772 0.949630 0.112359 8 1 0 -0.661200 0.864313 1.206485 9 6 0 2.024975 -0.325016 0.813579 10 8 0 1.641928 -0.925833 1.788019 11 8 0 2.201743 -0.928467 -0.410410 12 6 0 -1.842051 0.323841 -0.542008 13 8 0 -1.984114 -0.023737 -1.692659 14 8 0 -2.814637 0.117504 0.411568 15 6 0 -3.997905 -0.617759 0.001218 16 1 0 -4.228990 -0.438006 -1.055353 17 1 0 -3.803931 -1.678847 0.185578 18 1 0 -4.778586 -0.225655 0.661347 19 6 0 1.784734 -2.314896 -0.540399 20 1 0 1.851953 -2.842368 0.418017 21 1 0 0.756303 -2.305666 -0.916506 22 1 0 2.483374 -2.721656 -1.278755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091337 0.000000 3 C 1.336856 2.146063 0.000000 4 H 2.132702 2.530602 1.094111 0.000000 5 C 2.453156 3.471081 1.473079 2.187733 0.000000 6 H 3.204629 4.163904 2.184693 2.639686 1.098131 7 C 3.101261 4.144342 2.457209 3.232211 1.337870 8 H 3.083504 4.007434 2.736438 3.502970 2.144526 9 C 1.487410 2.181352 2.464431 3.476877 2.883644 10 O 2.432887 2.935965 3.379772 4.367101 3.661982 11 O 2.324789 3.018973 3.004699 4.003336 3.098988 12 C 4.454737 5.529331 3.823060 4.557931 2.461237 13 O 5.086768 6.176712 4.421410 5.128844 2.975392 14 O 5.284051 6.301388 4.762420 5.467958 3.567275 15 C 6.632091 7.668787 6.128845 6.842240 4.844092 16 H 6.996072 8.068035 6.364007 7.020328 4.963804 17 H 6.792808 7.812983 6.486927 7.317132 5.267277 18 H 7.270602 8.265142 6.733826 7.364767 5.522200 19 C 3.689222 4.362202 4.331397 5.374277 4.108202 20 H 4.001108 4.550449 4.835889 5.897067 4.734702 21 H 4.106574 4.956576 4.456032 5.510143 3.864307 22 H 4.311997 4.860342 4.963081 5.930161 4.814846 6 7 8 9 10 6 H 0.000000 7 C 2.139071 0.000000 8 H 3.129489 1.097558 0.000000 9 C 3.626502 3.068528 2.963851 0.000000 10 O 4.525188 3.420756 2.974425 1.207162 0.000000 11 O 3.452599 3.476547 3.744976 1.376063 2.268588 12 C 2.730992 1.475698 2.178014 4.148797 4.373651 13 O 2.794447 2.432011 3.308137 4.737593 5.106572 14 O 4.021411 2.313532 2.413899 4.876400 4.779555 15 C 5.107097 3.674097 3.844841 6.084464 5.924127 16 H 4.988961 3.988401 4.420529 6.528228 6.541439 17 H 5.569714 4.085753 4.169732 6.016925 5.726450 18 H 5.864915 4.302042 4.293958 6.805989 6.556115 19 C 4.380665 4.140318 4.375107 2.418801 2.715036 20 H 5.191150 4.568055 4.547208 2.554108 2.365190 21 H 4.041687 3.702596 4.070033 2.919879 3.162709 22 H 4.902645 5.039848 5.378098 3.214324 3.652139 11 12 13 14 15 11 O 0.000000 12 C 4.235311 0.000000 13 O 4.470357 1.210368 0.000000 14 O 5.189775 1.377609 2.266603 0.000000 15 C 6.221062 2.414418 2.697672 1.452281 0.000000 16 H 6.481576 2.557619 2.370073 2.112071 1.096383 17 H 6.081643 2.896396 3.094978 2.063165 1.094313 18 H 7.097013 3.220753 3.659397 2.009289 1.094979 19 C 1.453609 4.485142 4.558654 5.289331 6.050830 20 H 2.114630 4.959051 5.207210 5.526115 6.272435 21 H 2.059637 3.715642 3.649588 4.515212 5.127742 22 H 2.012180 5.341081 5.235316 6.243953 6.933375 16 17 18 19 20 16 H 0.000000 17 H 1.805622 0.000000 18 H 1.814995 1.813305 0.000000 19 C 6.320821 5.671400 6.991873 0.000000 20 H 6.702958 5.778999 7.132352 1.096042 0.000000 21 H 5.325465 4.733204 6.119727 1.095085 1.808162 22 H 7.093716 6.539260 7.920232 1.094861 1.814469 21 22 21 H 0.000000 22 H 1.813022 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4107953 0.5307642 0.4732960 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2585072447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221989419233 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=3.44D-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 0.000017174 0.000037226 -0.000113434 2 1 -0.000000446 0.000018557 -0.000020124 3 6 -0.000157999 -0.000105698 -0.000064713 4 1 -0.000022938 -0.000007105 -0.000008662 5 6 -0.000185241 -0.000150624 0.000027280 6 1 -0.000029739 0.000008823 0.000009528 7 6 -0.000087350 -0.000358352 -0.000009528 8 1 0.000003742 -0.000059315 -0.000011621 9 6 0.000318499 -0.000017866 0.000069030 10 8 0.000992184 -0.000009894 0.000265346 11 8 0.000160584 -0.000113180 0.000087649 12 6 -0.000267878 0.000036098 -0.000114558 13 8 -0.000701231 0.000866557 -0.000244909 14 8 -0.000196049 -0.000328799 -0.000041109 15 6 -0.000423011 0.000336853 -0.000221600 16 1 -0.000033751 0.000073822 0.000005860 17 1 -0.000065810 0.000035578 -0.000064172 18 1 -0.000014827 0.000020846 -0.000000270 19 6 0.000531682 -0.000223850 0.000347867 20 1 0.000071927 -0.000000200 0.000029411 21 1 0.000047261 -0.000049471 0.000047838 22 1 0.000043217 -0.000010006 0.000024889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992184 RMS 0.000240818 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 = 0.010751907 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.78160 # 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 2.367268 1.117142 0.681143 2 1 0 3.309423 1.408827 1.148542 3 6 0 1.555179 1.968844 0.046974 4 1 0 1.782831 3.035221 -0.044343 5 6 0 0.306494 1.516648 -0.590167 6 1 0 0.261650 1.634093 -1.681149 7 6 0 -0.678013 0.944606 0.112266 8 1 0 -0.660478 0.854327 1.205903 9 6 0 2.029581 -0.325165 0.814378 10 8 0 1.652439 -0.926083 1.791078 11 8 0 2.203539 -0.929589 -0.409516 12 6 0 -1.845829 0.324560 -0.543167 13 8 0 -1.991699 -0.014584 -1.695853 14 8 0 -2.816641 0.114104 0.411331 15 6 0 -4.003997 -0.612937 -0.001900 16 1 0 -4.235980 -0.425190 -1.056896 17 1 0 -3.814614 -1.676092 0.175132 18 1 0 -4.781801 -0.221590 0.662064 19 6 0 1.792418 -2.318153 -0.535456 20 1 0 1.864436 -2.843298 0.423913 21 1 0 0.762996 -2.314283 -0.908852 22 1 0 2.490935 -2.723441 -1.274739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091420 0.000000 3 C 1.336808 2.145797 0.000000 4 H 2.132351 2.529549 1.094223 0.000000 5 C 2.454104 3.471645 1.472972 2.187134 0.000000 6 H 3.206445 4.164951 2.184419 2.637477 1.098201 7 C 3.102761 4.145964 2.457738 3.232793 1.337871 8 H 3.084103 4.008850 2.737590 3.505592 2.144662 9 C 1.487291 2.180915 2.465044 3.477137 2.886876 10 O 2.432633 2.934323 3.381118 4.367802 3.667265 11 O 2.324963 3.019721 3.004941 4.003756 3.100886 12 C 4.458397 5.533004 3.823453 4.556718 2.460849 13 O 5.092299 6.182118 4.421740 5.126000 2.974711 14 O 5.286946 6.304637 4.762943 5.467697 3.567086 15 C 6.637224 7.674448 6.129635 6.840923 4.843710 16 H 7.000175 8.072217 6.362975 7.016109 4.962121 17 H 6.802490 7.824075 6.491276 7.319564 5.269042 18 H 7.273360 8.268182 6.733027 7.362080 5.520897 19 C 3.689420 4.362056 4.332881 5.375862 4.112988 20 H 4.000511 4.549026 4.836779 5.897703 4.739691 21 H 4.108096 4.957692 4.459410 5.514039 3.871174 22 H 4.311710 4.859820 4.963880 5.931060 4.818587 6 7 8 9 10 6 H 0.000000 7 C 2.138854 0.000000 8 H 3.129445 1.097497 0.000000 9 C 3.632069 3.071864 2.963261 0.000000 10 O 4.532676 3.427666 2.976890 1.207179 0.000000 11 O 3.458388 3.476810 3.740927 1.376047 2.268554 12 C 2.729715 1.475752 2.178292 4.157388 4.387560 13 O 2.792120 2.432101 3.308678 4.750623 5.125355 14 O 4.020537 2.313634 2.414190 4.882753 4.791489 15 C 5.105366 3.674390 3.845877 6.095341 5.942061 16 H 4.985881 3.987783 4.420592 6.539796 6.560131 17 H 5.569473 4.087820 4.173018 6.032268 5.749997 18 H 5.862645 4.301554 4.294026 6.813873 6.570421 19 C 4.390457 4.143450 4.371918 2.418739 2.714814 20 H 5.200695 4.572678 4.545232 2.553571 2.364275 21 H 4.054314 3.706690 4.066763 2.920676 3.163515 22 H 4.911515 5.041884 5.374516 3.213873 3.651411 11 12 13 14 15 11 O 0.000000 12 C 4.241242 0.000000 13 O 4.482401 1.210365 0.000000 14 O 5.192812 1.377620 2.266565 0.000000 15 C 6.228958 2.414448 2.697563 1.452296 0.000000 16 H 6.491604 2.557121 2.369316 2.112120 1.096395 17 H 6.092393 2.897357 3.095838 2.063138 1.094305 18 H 7.102431 3.220372 3.658865 2.009331 1.094980 19 C 1.453613 4.496759 4.579574 5.296764 6.065548 20 H 2.114681 4.973593 5.231138 5.537045 6.292402 21 H 2.059582 3.728698 3.673735 4.522582 5.142116 22 H 2.012240 5.350984 5.254451 6.250189 6.946833 16 17 18 19 20 16 H 0.000000 17 H 1.805601 0.000000 18 H 1.814992 1.813320 0.000000 19 C 6.340094 5.688233 7.003570 0.000000 20 H 6.727192 5.803092 7.148604 1.096062 0.000000 21 H 5.346059 4.747297 6.131225 1.095057 1.808117 22 H 7.112019 6.554313 7.931152 1.094862 1.814465 21 22 21 H 0.000000 22 H 1.813025 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4115708 0.5290074 0.4719703 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0940367731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222085148148 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.51D-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=3.42D-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 0.000013232 0.000033681 -0.000107453 2 1 -0.000000989 0.000017889 -0.000019034 3 6 -0.000154111 -0.000106158 -0.000063884 4 1 -0.000022346 -0.000007222 -0.000008489 5 6 -0.000178244 -0.000150271 0.000021703 6 1 -0.000028177 0.000007382 0.000008570 7 6 -0.000090107 -0.000341221 -0.000014799 8 1 0.000002679 -0.000056146 -0.000011530 9 6 0.000308030 -0.000019263 0.000068656 10 8 0.000961346 -0.000010874 0.000255611 11 8 0.000160101 -0.000113401 0.000088755 12 6 -0.000263821 0.000040070 -0.000114567 13 8 -0.000685318 0.000852336 -0.000232923 14 8 -0.000191691 -0.000319774 -0.000044097 15 6 -0.000407764 0.000323595 -0.000209719 16 1 -0.000032906 0.000071855 0.000007690 17 1 -0.000063084 0.000035407 -0.000062882 18 1 -0.000013566 0.000018441 0.000000678 19 6 0.000525816 -0.000218582 0.000338606 20 1 0.000071766 -0.000000096 0.000027806 21 1 0.000047124 -0.000048448 0.000047828 22 1 0.000042032 -0.000009198 0.000023474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961346 RMS 0.000234643 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 = 0.011125731 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 18.95880 # 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 2.367478 1.117638 0.679581 2 1 0 3.309619 1.412062 1.145485 3 6 0 1.552874 1.967303 0.046008 4 1 0 1.778919 3.034091 -0.045841 5 6 0 0.303929 1.514436 -0.589899 6 1 0 0.256873 1.635414 -1.680472 7 6 0 -0.679323 0.939702 0.112096 8 1 0 -0.659918 0.844631 1.205234 9 6 0 2.034155 -0.325341 0.815194 10 8 0 1.662893 -0.926348 1.794109 11 8 0 2.205378 -0.930742 -0.408587 12 6 0 -1.849644 0.325354 -0.544354 13 8 0 -1.999313 -0.005341 -1.699004 14 8 0 -2.818655 0.110709 0.411059 15 6 0 -4.010022 -0.608181 -0.004928 16 1 0 -4.243022 -0.412342 -1.058239 17 1 0 -3.825102 -1.673332 0.164613 18 1 0 -4.784908 -0.217807 0.663013 19 6 0 1.800221 -2.321420 -0.530517 20 1 0 1.877229 -2.844270 0.429739 21 1 0 0.769774 -2.322959 -0.901012 22 1 0 2.498510 -2.725135 -1.270877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091504 0.000000 3 C 1.336759 2.145529 0.000000 4 H 2.132002 2.528492 1.094335 0.000000 5 C 2.455049 3.472205 1.472865 2.186538 0.000000 6 H 3.208208 4.165954 2.184148 2.635325 1.098271 7 C 3.104303 4.147610 2.458259 3.233321 1.337872 8 H 3.084796 4.010332 2.738731 3.508112 2.144794 9 C 1.487172 2.180474 2.465663 3.477399 2.890112 10 O 2.432384 2.932675 3.382481 4.368519 3.672561 11 O 2.325134 3.020467 3.005176 4.004167 3.102786 12 C 4.462045 5.536649 3.823827 4.555463 2.460461 13 O 5.097804 6.187479 4.422038 5.123097 2.974013 14 O 5.289800 6.307824 4.763452 5.467413 3.566917 15 C 6.642252 7.679972 6.130377 6.839566 4.843332 16 H 7.004253 8.076337 6.361956 7.011891 4.960501 17 H 6.811956 7.834922 6.495453 7.321828 5.270677 18 H 7.276009 8.271071 6.732227 7.359425 5.519666 19 C 3.689612 4.361898 4.334363 5.377439 4.117791 20 H 3.999934 4.547570 4.837736 5.898386 4.744813 21 H 4.109579 4.958764 4.462784 5.517941 3.878067 22 H 4.311421 4.859331 4.964613 5.931880 4.822227 6 7 8 9 10 6 H 0.000000 7 C 2.138640 0.000000 8 H 3.129400 1.097436 0.000000 9 C 3.637532 3.075328 2.962937 0.000000 10 O 4.540070 3.434717 2.979696 1.207195 0.000000 11 O 3.464033 3.477236 3.737149 1.376033 2.268519 12 C 2.728450 1.475806 2.178567 4.166014 4.401486 13 O 2.789766 2.432193 3.309234 4.763660 5.144108 14 O 4.019714 2.313731 2.414437 4.889093 4.803393 15 C 5.103681 3.674669 3.846863 6.106118 5.959843 16 H 4.982924 3.987186 4.420625 6.551356 6.578747 17 H 5.569080 4.089820 4.176292 6.047415 5.773329 18 H 5.860538 4.301065 4.293987 6.821609 6.584492 19 C 4.400097 4.146806 4.369095 2.418676 2.714585 20 H 5.210193 4.577696 4.543841 2.553077 2.363444 21 H 4.066859 3.710960 4.063732 2.921386 3.164152 22 H 4.920070 5.044033 5.371221 3.213460 3.650757 11 12 13 14 15 11 O 0.000000 12 C 4.247283 0.000000 13 O 4.494549 1.210362 0.000000 14 O 5.195897 1.377631 2.266529 0.000000 15 C 6.236841 2.414477 2.697455 1.452309 0.000000 16 H 6.501741 2.556663 2.368641 2.112164 1.096406 17 H 6.103006 2.898243 3.096573 2.063121 1.094297 18 H 7.107791 3.220020 3.658388 2.009366 1.094981 19 C 1.453617 4.508561 4.600656 5.304322 6.080325 20 H 2.114724 4.988483 5.255345 5.548295 6.312587 21 H 2.059540 3.741941 3.698106 4.530021 5.156538 22 H 2.012291 5.360948 5.273612 6.256450 6.960252 16 17 18 19 20 16 H 0.000000 17 H 1.805579 0.000000 18 H 1.814991 1.813335 0.000000 19 C 6.359548 5.705039 7.015242 0.000000 20 H 6.751727 5.827347 7.164970 1.096081 0.000000 21 H 5.366871 4.761350 6.142665 1.095029 1.808071 22 H 7.130391 6.569246 7.941965 1.094864 1.814463 21 22 21 H 0.000000 22 H 1.813029 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4123469 0.5272557 0.4706446 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9292904510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222178362847 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=4.34D-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=6.84D-07 Max=4.85D-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 0.000009600 0.000030231 -0.000101765 2 1 -0.000001489 0.000017226 -0.000017995 3 6 -0.000150122 -0.000106485 -0.000063116 4 1 -0.000021745 -0.000007329 -0.000008329 5 6 -0.000171341 -0.000149739 0.000016368 6 1 -0.000026649 0.000005990 0.000007628 7 6 -0.000092684 -0.000324275 -0.000019572 8 1 0.000001658 -0.000053032 -0.000011382 9 6 0.000297728 -0.000020577 0.000068183 10 8 0.000930744 -0.000011691 0.000246090 11 8 0.000159503 -0.000113596 0.000089670 12 6 -0.000259679 0.000043928 -0.000114334 13 8 -0.000669252 0.000837822 -0.000221009 14 8 -0.000187399 -0.000310733 -0.000046920 15 6 -0.000392795 0.000310238 -0.000198426 16 1 -0.000032046 0.000069860 0.000009485 17 1 -0.000060405 0.000035236 -0.000061623 18 1 -0.000012337 0.000016034 0.000001505 19 6 0.000519428 -0.000213320 0.000329439 20 1 0.000071529 0.000000043 0.000026189 21 1 0.000046973 -0.000047401 0.000047810 22 1 0.000040780 -0.000008430 0.000022104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930744 RMS 0.000228502 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 = 0.011537352 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.13600 # 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 2.367639 1.118096 0.678061 2 1 0 3.309727 1.415267 1.142524 3 6 0 1.550568 1.965715 0.045026 4 1 0 1.775010 3.032910 -0.047352 5 6 0 0.301393 1.512169 -0.589702 6 1 0 0.252231 1.636513 -1.679874 7 6 0 -0.680701 0.934921 0.111852 8 1 0 -0.659519 0.835232 1.204483 9 6 0 2.038697 -0.325543 0.816027 10 8 0 1.673287 -0.926628 1.797114 11 8 0 2.207260 -0.931927 -0.407623 12 6 0 -1.853497 0.326225 -0.545566 13 8 0 -2.006952 0.003994 -1.702108 14 8 0 -2.820680 0.107319 0.410750 15 6 0 -4.015980 -0.603496 -0.007868 16 1 0 -4.250114 -0.399466 -1.059381 17 1 0 -3.835387 -1.670571 0.154013 18 1 0 -4.787907 -0.214321 0.664188 19 6 0 1.808139 -2.324694 -0.525582 20 1 0 1.890336 -2.845282 0.435494 21 1 0 0.776636 -2.331691 -0.892978 22 1 0 2.506089 -2.726739 -1.267173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 C 1.336711 2.145259 0.000000 4 H 2.131653 2.527435 1.094447 0.000000 5 C 2.455991 3.472761 1.472760 2.185943 0.000000 6 H 3.209917 4.166913 2.183881 2.633232 1.098341 7 C 3.105885 4.149281 2.458772 3.233794 1.337872 8 H 3.085583 4.011882 2.739857 3.510529 2.144924 9 C 1.487055 2.180031 2.466288 3.477666 2.893352 10 O 2.432139 2.931023 3.383861 4.369249 3.677868 11 O 2.325301 3.021210 3.005405 4.004568 3.104688 12 C 4.465682 5.540265 3.824184 4.554166 2.460074 13 O 5.103281 6.192794 4.422304 5.120136 2.973297 14 O 5.292616 6.310951 4.763947 5.467111 3.566769 15 C 6.647177 7.685361 6.131076 6.838170 4.842961 16 H 7.008306 8.080398 6.360951 7.007676 4.958947 17 H 6.821204 7.845521 6.499459 7.323923 5.272181 18 H 7.278556 8.273816 6.731432 7.356812 5.518513 19 C 3.689797 4.361726 4.335845 5.379008 4.122610 20 H 3.999378 4.546080 4.838760 5.899117 4.750068 21 H 4.111020 4.959790 4.466153 5.521846 3.884983 22 H 4.311132 4.858877 4.965280 5.932621 4.825763 6 7 8 9 10 6 H 0.000000 7 C 2.138428 0.000000 8 H 3.129354 1.097374 0.000000 9 C 3.642890 3.078921 2.962882 0.000000 10 O 4.547366 3.441908 2.982842 1.207211 0.000000 11 O 3.469531 3.477829 3.733652 1.376021 2.268484 12 C 2.727196 1.475859 2.178840 4.174675 4.415427 13 O 2.787386 2.432287 3.309804 4.776701 5.162826 14 O 4.018945 2.313822 2.414639 4.895422 4.815266 15 C 5.102045 3.674935 3.847799 6.116794 5.977468 16 H 4.980093 3.986613 4.420625 6.562908 6.597283 17 H 5.568534 4.091749 4.179554 6.062361 5.796441 18 H 5.858601 4.300578 4.293840 6.829198 6.598328 19 C 4.409581 4.150390 4.366646 2.418611 2.714349 20 H 5.219642 4.583112 4.543049 2.552627 2.362701 21 H 4.079319 3.715410 4.060947 2.922007 3.164614 22 H 4.928302 5.046295 5.368221 3.213085 3.650180 11 12 13 14 15 11 O 0.000000 12 C 4.253436 0.000000 13 O 4.506797 1.210360 0.000000 14 O 5.199032 1.377643 2.266494 0.000000 15 C 6.244708 2.414504 2.697348 1.452322 0.000000 16 H 6.511987 2.556248 2.368048 2.112202 1.096416 17 H 6.113478 2.899050 3.097181 2.063114 1.094289 18 H 7.113093 3.219698 3.657968 2.009395 1.094983 19 C 1.453621 4.520547 4.621896 5.312002 6.095154 20 H 2.114762 5.003721 5.279827 5.559868 6.332988 21 H 2.059513 3.755371 3.722697 4.537527 5.171000 22 H 2.012331 5.370967 5.292789 6.262729 6.973621 16 17 18 19 20 16 H 0.000000 17 H 1.805556 0.000000 18 H 1.814991 1.813350 0.000000 19 C 6.379175 5.721810 7.026881 0.000000 20 H 6.776562 5.851759 7.181447 1.096100 0.000000 21 H 5.387893 4.775356 6.154036 1.095001 1.808022 22 H 7.148822 6.584039 7.952658 1.094866 1.814464 21 22 21 H 0.000000 22 H 1.813034 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4131236 0.5255093 0.4693191 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7642822847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= -0.000009 0.000016 0.000024 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222269082705 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=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.59D-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 0.000006269 0.000026865 -0.000096363 2 1 -0.000001952 0.000016565 -0.000017004 3 6 -0.000146035 -0.000106672 -0.000062404 4 1 -0.000021138 -0.000007421 -0.000008179 5 6 -0.000164544 -0.000149033 0.000011281 6 1 -0.000025159 0.000004648 0.000006706 7 6 -0.000095061 -0.000307529 -0.000023860 8 1 0.000000681 -0.000049979 -0.000011180 9 6 0.000287599 -0.000021793 0.000067618 10 8 0.000900391 -0.000012343 0.000236771 11 8 0.000158784 -0.000113765 0.000090390 12 6 -0.000255465 0.000047672 -0.000113859 13 8 -0.000653045 0.000823009 -0.000209195 14 8 -0.000183158 -0.000301695 -0.000049579 15 6 -0.000378103 0.000296812 -0.000187712 16 1 -0.000031170 0.000067841 0.000011250 17 1 -0.000057781 0.000035068 -0.000060395 18 1 -0.000011132 0.000013632 0.000002214 19 6 0.000512527 -0.000208069 0.000320372 20 1 0.000071219 0.000000221 0.000024560 21 1 0.000046813 -0.000046335 0.000047787 22 1 0.000039461 -0.000007700 0.000020779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900391 RMS 0.000222393 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 = 0.011991208 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.31319 # 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 2.367755 1.118517 0.676579 2 1 0 3.309750 1.418440 1.139657 3 6 0 1.548262 1.964079 0.044027 4 1 0 1.771107 3.031678 -0.048877 5 6 0 0.298887 1.509849 -0.589575 6 1 0 0.247725 1.637385 -1.679358 7 6 0 -0.682148 0.930269 0.111537 8 1 0 -0.659286 0.826139 1.203658 9 6 0 2.043206 -0.325771 0.816875 10 8 0 1.683620 -0.926921 1.800091 11 8 0 2.209185 -0.933144 -0.406625 12 6 0 -1.857386 0.327174 -0.546801 13 8 0 -2.014616 0.013419 -1.705163 14 8 0 -2.822715 0.103936 0.410404 15 6 0 -4.021868 -0.598888 -0.010723 16 1 0 -4.257257 -0.386562 -1.060322 17 1 0 -3.845465 -1.667814 0.143326 18 1 0 -4.790800 -0.211147 0.665586 19 6 0 1.816169 -2.327977 -0.520651 20 1 0 1.903757 -2.846334 0.441175 21 1 0 0.783576 -2.340477 -0.884744 22 1 0 2.513659 -2.728257 -1.263631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091673 0.000000 3 C 1.336662 2.144987 0.000000 4 H 2.131305 2.526375 1.094559 0.000000 5 C 2.456929 3.473312 1.472656 2.185349 0.000000 6 H 3.211571 4.167827 2.183617 2.631200 1.098412 7 C 3.107510 4.150975 2.459279 3.234210 1.337872 8 H 3.086466 4.013497 2.740970 3.512841 2.145050 9 C 1.486938 2.179586 2.466917 3.477935 2.896593 10 O 2.431899 2.929366 3.385257 4.369993 3.683183 11 O 2.325465 3.021949 3.005629 4.004960 3.106593 12 C 4.469306 5.543853 3.824523 4.552827 2.459688 13 O 5.108729 6.198061 4.422538 5.117116 2.972564 14 O 5.295395 6.314021 4.764432 5.466792 3.566644 15 C 6.652003 7.690618 6.131733 6.836741 4.842600 16 H 7.012336 8.084400 6.359964 7.003468 4.957461 17 H 6.830235 7.855873 6.503292 7.325848 5.273551 18 H 7.281005 8.276425 6.730650 7.354250 5.517443 19 C 3.689977 4.361542 4.337324 5.380567 4.127445 20 H 3.998843 4.544555 4.839853 5.899895 4.755458 21 H 4.112419 4.960767 4.469515 5.525753 3.891922 22 H 4.310844 4.858462 4.965882 5.933284 4.829193 6 7 8 9 10 6 H 0.000000 7 C 2.138219 0.000000 8 H 3.129308 1.097312 0.000000 9 C 3.648139 3.082644 2.963099 0.000000 10 O 4.554561 3.449236 2.986328 1.207226 0.000000 11 O 3.474881 3.478593 3.730443 1.376010 2.268447 12 C 2.725955 1.475912 2.179109 4.183368 4.429377 13 O 2.784981 2.432382 3.310388 4.789744 5.181505 14 O 4.018230 2.313909 2.414799 4.901740 4.827106 15 C 5.100459 3.675187 3.848686 6.127368 5.994935 16 H 4.977392 3.986063 4.420593 6.574450 6.615736 17 H 5.567829 4.093607 4.182804 6.077104 5.819329 18 H 5.856839 4.300095 4.293587 6.836641 6.611925 19 C 4.418905 4.154205 4.364581 2.418543 2.714107 20 H 5.229038 4.588932 4.542865 2.552221 2.362046 21 H 4.091691 3.720041 4.058414 2.922536 3.164896 22 H 4.936205 5.048672 5.365522 3.212751 3.649682 11 12 13 14 15 11 O 0.000000 12 C 4.259701 0.000000 13 O 4.519146 1.210358 0.000000 14 O 5.202220 1.377656 2.266460 0.000000 15 C 6.252559 2.414529 2.697241 1.452335 0.000000 16 H 6.522342 2.555876 2.367539 2.112234 1.096425 17 H 6.123804 2.899777 3.097654 2.063116 1.094281 18 H 7.118336 3.219408 3.657605 2.009416 1.094985 19 C 1.453624 4.532717 4.643288 5.319804 6.110029 20 H 2.114792 5.019307 5.304583 5.571766 6.353602 21 H 2.059501 3.768985 3.747505 4.545096 5.185493 22 H 2.012361 5.381035 5.311969 6.269019 6.986924 16 17 18 19 20 16 H 0.000000 17 H 1.805532 0.000000 18 H 1.814992 1.813365 0.000000 19 C 6.398972 5.738535 7.038478 0.000000 20 H 6.801695 5.876324 7.198032 1.096118 0.000000 21 H 5.409123 4.789304 6.165326 1.094974 1.807971 22 H 7.167299 6.598676 7.963218 1.094868 1.814466 21 22 21 H 0.000000 22 H 1.813040 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4139009 0.5237685 0.4679938 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5990288993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222357327790 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=3.35D-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 0.000003227 0.000023602 -0.000091246 2 1 -0.000002373 0.000015908 -0.000016064 3 6 -0.000141867 -0.000106715 -0.000061733 4 1 -0.000020522 -0.000007500 -0.000008039 5 6 -0.000157859 -0.000148143 0.000006454 6 1 -0.000023707 0.000003361 0.000005808 7 6 -0.000097233 -0.000291019 -0.000027680 8 1 -0.000000252 -0.000046989 -0.000010931 9 6 0.000277637 -0.000022923 0.000066951 10 8 0.000870301 -0.000012840 0.000227657 11 8 0.000157932 -0.000113897 0.000090918 12 6 -0.000251162 0.000051272 -0.000113149 13 8 -0.000636711 0.000807903 -0.000197498 14 8 -0.000178957 -0.000292666 -0.000052069 15 6 -0.000363699 0.000283355 -0.000177566 16 1 -0.000030281 0.000065797 0.000012989 17 1 -0.000055211 0.000034915 -0.000059198 18 1 -0.000009951 0.000011236 0.000002804 19 6 0.000505131 -0.000202836 0.000311415 20 1 0.000070834 0.000000436 0.000022916 21 1 0.000046646 -0.000045248 0.000047759 22 1 0.000038077 -0.000007008 0.000019505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870301 RMS 0.000216321 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 = 0.012498832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.49039 # 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 2.367826 1.118899 0.675135 2 1 0 3.309692 1.421579 1.136881 3 6 0 1.545958 1.962396 0.043010 4 1 0 1.767212 3.030395 -0.050419 5 6 0 0.296412 1.507476 -0.589519 6 1 0 0.243357 1.638029 -1.678925 7 6 0 -0.683666 0.925749 0.111154 8 1 0 -0.659218 0.817359 1.202763 9 6 0 2.047682 -0.326026 0.817739 10 8 0 1.693889 -0.927225 1.803042 11 8 0 2.211154 -0.934394 -0.405592 12 6 0 -1.861313 0.328203 -0.548057 13 8 0 -2.022303 0.022934 -1.708166 14 8 0 -2.824763 0.100560 0.410022 15 6 0 -4.027687 -0.594364 -0.013496 16 1 0 -4.264450 -0.373635 -1.061060 17 1 0 -3.855331 -1.665065 0.132541 18 1 0 -4.793588 -0.208301 0.667202 19 6 0 1.824309 -2.331267 -0.515724 20 1 0 1.917496 -2.847421 0.446779 21 1 0 0.790593 -2.349315 -0.876302 22 1 0 2.521210 -2.729691 -1.260256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091758 0.000000 3 C 1.336613 2.144713 0.000000 4 H 2.130958 2.525315 1.094671 0.000000 5 C 2.457864 3.473858 1.472553 2.184757 0.000000 6 H 3.213170 4.168696 2.183356 2.629230 1.098483 7 C 3.109177 4.152694 2.459777 3.234570 1.337872 8 H 3.087444 4.015180 2.742069 3.515047 2.145173 9 C 1.486821 2.179138 2.467551 3.478208 2.899837 10 O 2.431664 2.927707 3.386666 4.370750 3.688504 11 O 2.325625 3.022684 3.005848 4.005345 3.108503 12 C 4.472919 5.547411 3.824845 4.551447 2.459305 13 O 5.114146 6.203279 4.422739 5.114037 2.971813 14 O 5.298139 6.317037 4.764907 5.466459 3.566543 15 C 6.656730 7.695747 6.132351 6.835282 4.842248 16 H 7.016346 8.088347 6.358998 6.999268 4.956046 17 H 6.839045 7.865978 6.506951 7.327606 5.274785 18 H 7.283362 8.278904 6.729887 7.351749 5.516461 19 C 3.690149 4.361344 4.338803 5.382118 4.132295 20 H 3.998329 4.542995 4.841013 5.900722 4.760982 21 H 4.113772 4.961693 4.472869 5.529660 3.898883 22 H 4.310558 4.858087 4.966417 5.933870 4.832514 6 7 8 9 10 6 H 0.000000 7 C 2.138013 0.000000 8 H 3.129260 1.097250 0.000000 9 C 3.653277 3.086497 2.963593 0.000000 10 O 4.561652 3.456699 2.990154 1.207241 0.000000 11 O 3.480081 3.479532 3.727531 1.376000 2.268410 12 C 2.724728 1.475965 2.179375 4.192094 4.443335 13 O 2.782553 2.432478 3.310985 4.802785 5.200141 14 O 4.017570 2.313991 2.414917 4.908047 4.838911 15 C 5.098926 3.675426 3.849523 6.137838 6.012240 16 H 4.974824 3.985536 4.420527 6.585982 6.634104 17 H 5.566963 4.095392 4.186041 6.091640 5.841988 18 H 5.855259 4.299618 4.293229 6.843938 6.625280 19 C 4.428065 4.158254 4.362907 2.418473 2.713857 20 H 5.238379 4.595161 4.543301 2.551860 2.361483 21 H 4.103971 3.724856 4.056142 2.922968 3.164991 22 H 4.943771 5.051162 5.363129 3.212460 3.649266 11 12 13 14 15 11 O 0.000000 12 C 4.266080 0.000000 13 O 4.531593 1.210356 0.000000 14 O 5.205461 1.377669 2.266427 0.000000 15 C 6.260391 2.414552 2.697133 1.452347 0.000000 16 H 6.532805 2.555546 2.367116 2.112259 1.096434 17 H 6.133980 2.900421 3.097989 2.063128 1.094274 18 H 7.123518 3.219150 3.657303 2.009430 1.094988 19 C 1.453628 4.545067 4.664826 5.327726 6.124943 20 H 2.114815 5.035244 5.329610 5.583992 6.374427 21 H 2.059505 3.782784 3.772525 4.552726 5.200010 22 H 2.012380 5.391146 5.331142 6.275315 7.000149 16 17 18 19 20 16 H 0.000000 17 H 1.805506 0.000000 18 H 1.814996 1.813381 0.000000 19 C 6.418933 5.755205 7.050025 0.000000 20 H 6.827126 5.901037 7.214720 1.096134 0.000000 21 H 5.430553 4.803183 6.176522 1.094948 1.807917 22 H 7.185810 6.613138 7.973630 1.094870 1.814470 21 22 21 H 0.000000 22 H 1.813048 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4146787 0.5220336 0.4666689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.4335500381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222443118725 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=4.74D-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 0.000000474 0.000020474 -0.000086412 2 1 -0.000002750 0.000015258 -0.000015176 3 6 -0.000137635 -0.000106620 -0.000061094 4 1 -0.000019900 -0.000007570 -0.000007912 5 6 -0.000151294 -0.000147063 0.000001893 6 1 -0.000022296 0.000002138 0.000004938 7 6 -0.000099211 -0.000274797 -0.000031057 8 1 -0.000001137 -0.000044068 -0.000010640 9 6 0.000267833 -0.000023988 0.000066180 10 8 0.000840490 -0.000013189 0.000218740 11 8 0.000156942 -0.000113976 0.000091264 12 6 -0.000246740 0.000054717 -0.000112206 13 8 -0.000620263 0.000792505 -0.000185929 14 8 -0.000174790 -0.000283656 -0.000054386 15 6 -0.000349595 0.000269909 -0.000167977 16 1 -0.000029381 0.000063728 0.000014703 17 1 -0.000052692 0.000034787 -0.000058030 18 1 -0.000008792 0.000008850 0.000003270 19 6 0.000497255 -0.000197634 0.000302570 20 1 0.000070372 0.000000687 0.000021254 21 1 0.000046479 -0.000044137 0.000047725 22 1 0.000036630 -0.000006354 0.000018283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840490 RMS 0.000210286 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 = 0.013055089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.66758 # 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 2.367854 1.119242 0.673725 2 1 0 3.309555 1.424682 1.134192 3 6 0 1.543659 1.960666 0.041973 4 1 0 1.763327 3.029061 -0.051980 5 6 0 0.293968 1.505050 -0.589534 6 1 0 0.239129 1.638442 -1.678579 7 6 0 -0.685254 0.921366 0.110708 8 1 0 -0.659317 0.808899 1.201807 9 6 0 2.052125 -0.326308 0.818618 10 8 0 1.704090 -0.927540 1.805966 11 8 0 2.213168 -0.935679 -0.404527 12 6 0 -1.865275 0.329315 -0.549331 13 8 0 -2.030009 0.032538 -1.711116 14 8 0 -2.826824 0.097193 0.409603 15 6 0 -4.033434 -0.589927 -0.016192 16 1 0 -4.271693 -0.360685 -1.061594 17 1 0 -3.864978 -1.662327 0.121650 18 1 0 -4.796272 -0.205798 0.669028 19 6 0 1.832554 -2.334565 -0.510800 20 1 0 1.931554 -2.848542 0.452304 21 1 0 0.797684 -2.358201 -0.867643 22 1 0 2.528731 -2.731043 -1.257052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091844 0.000000 3 C 1.336564 2.144437 0.000000 4 H 2.130613 2.524254 1.094783 0.000000 5 C 2.458795 3.474400 1.472451 2.184167 0.000000 6 H 3.214712 4.169519 2.183100 2.627322 1.098554 7 C 3.110886 4.154437 2.460268 3.234871 1.337872 8 H 3.088519 4.016928 2.743152 3.517144 2.145293 9 C 1.486706 2.178688 2.468190 3.478483 2.903081 10 O 2.431434 2.926047 3.388089 4.371518 3.693827 11 O 2.325781 3.023413 3.006064 4.005723 3.110420 12 C 4.476521 5.550941 3.825151 4.550026 2.458923 13 O 5.119531 6.208445 4.422906 5.110898 2.971046 14 O 5.300851 6.320000 4.765375 5.466113 3.566466 15 C 6.661362 7.700749 6.132934 6.833798 4.841907 16 H 7.020335 8.092240 6.358054 6.995081 4.954702 17 H 6.847636 7.875836 6.510436 7.329194 5.275879 18 H 7.285634 8.281261 6.729152 7.349320 5.515571 19 C 3.690316 4.361131 4.340280 5.383660 4.137160 20 H 3.997837 4.541399 4.842243 5.901595 4.766643 21 H 4.115078 4.962565 4.476214 5.533568 3.905866 22 H 4.310275 4.857754 4.966887 5.934378 4.835724 6 7 8 9 10 6 H 0.000000 7 C 2.137809 0.000000 8 H 3.129213 1.097187 0.000000 9 C 3.658304 3.090480 2.964363 0.000000 10 O 4.568636 3.464292 2.994315 1.207255 0.000000 11 O 3.485131 3.480651 3.724921 1.375992 2.268371 12 C 2.723515 1.476017 2.179638 4.200851 4.457295 13 O 2.780104 2.432576 3.311594 4.815822 5.218727 14 O 4.016966 2.314070 2.414994 4.914344 4.850679 15 C 5.097446 3.675653 3.850312 6.148206 6.029380 16 H 4.972394 3.985034 4.420427 6.597503 6.652384 17 H 5.565932 4.097101 4.189267 6.105966 5.864414 18 H 5.853866 4.299150 4.292768 6.851090 6.638392 19 C 4.437060 4.162537 4.361630 2.418401 2.713601 20 H 5.247666 4.601802 4.544365 2.551547 2.361015 21 H 4.116158 3.729857 4.054134 2.923301 3.164894 22 H 4.950996 5.053766 5.361047 3.212212 3.648936 11 12 13 14 15 11 O 0.000000 12 C 4.272572 0.000000 13 O 4.544136 1.210354 0.000000 14 O 5.208757 1.377683 2.266394 0.000000 15 C 6.268205 2.414572 2.697024 1.452359 0.000000 16 H 6.543377 2.555261 2.366780 2.112279 1.096441 17 H 6.144000 2.900976 3.098178 2.063151 1.094266 18 H 7.128639 3.218927 3.657062 2.009436 1.094990 19 C 1.453631 4.557596 4.686505 5.335766 6.139888 20 H 2.114831 5.051531 5.354904 5.596548 6.395461 21 H 2.059524 3.796764 3.797753 4.560414 5.214543 22 H 2.012389 5.401291 5.350295 6.281610 7.013282 16 17 18 19 20 16 H 0.000000 17 H 1.805479 0.000000 18 H 1.815000 1.813397 0.000000 19 C 6.439054 5.771809 7.061514 0.000000 20 H 6.852854 5.925895 7.231509 1.096150 0.000000 21 H 5.452180 4.816986 6.187612 1.094921 1.807861 22 H 7.204344 6.627404 7.983878 1.094873 1.814476 21 22 21 H 0.000000 22 H 1.813056 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4154572 0.5203048 0.4653445 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2678689707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222526476656 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.56D-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=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.79D-07 Max=4.70D-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 -0.000002013 0.000017429 -0.000081850 2 1 -0.000003093 0.000014612 -0.000014335 3 6 -0.000133337 -0.000106369 -0.000060486 4 1 -0.000019273 -0.000007622 -0.000007788 5 6 -0.000144867 -0.000145800 -0.000002389 6 1 -0.000020929 0.000000967 0.000004102 7 6 -0.000100942 -0.000258855 -0.000033993 8 1 -0.000001973 -0.000041221 -0.000010312 9 6 0.000258205 -0.000024934 0.000065302 10 8 0.000810966 -0.000013392 0.000210021 11 8 0.000155815 -0.000114012 0.000091418 12 6 -0.000242245 0.000057997 -0.000111062 13 8 -0.000603711 0.000776808 -0.000174507 14 8 -0.000170640 -0.000274678 -0.000056530 15 6 -0.000335786 0.000256494 -0.000158933 16 1 -0.000028468 0.000061641 0.000016397 17 1 -0.000050237 0.000034682 -0.000056892 18 1 -0.000007647 0.000006481 0.000003619 19 6 0.000488908 -0.000192457 0.000293842 20 1 0.000069837 0.000000977 0.000019573 21 1 0.000046312 -0.000043012 0.000047687 22 1 0.000035119 -0.000005737 0.000017118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810966 RMS 0.000204289 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 = 0.013671609 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 19.84478 # 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 2.367842 1.119546 0.672349 2 1 0 3.309344 1.427747 1.131586 3 6 0 1.541365 1.958889 0.040916 4 1 0 1.759455 3.027676 -0.053562 5 6 0 0.291556 1.502573 -0.589618 6 1 0 0.235042 1.638624 -1.678320 7 6 0 -0.686913 0.917123 0.110202 8 1 0 -0.659585 0.800767 1.200796 9 6 0 2.056534 -0.326616 0.819511 10 8 0 1.714220 -0.927865 1.808863 11 8 0 2.215226 -0.937000 -0.403429 12 6 0 -1.869273 0.330510 -0.550622 13 8 0 -2.037734 0.042230 -1.714009 14 8 0 -2.828897 0.093836 0.409148 15 6 0 -4.039110 -0.585585 -0.018814 16 1 0 -4.278987 -0.347714 -1.061923 17 1 0 -3.874402 -1.659603 0.110644 18 1 0 -4.798853 -0.203654 0.671062 19 6 0 1.840901 -2.337870 -0.505880 20 1 0 1.945935 -2.849696 0.457749 21 1 0 0.804844 -2.367135 -0.858760 22 1 0 2.536207 -2.732316 -1.254021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091930 0.000000 3 C 1.336515 2.144160 0.000000 4 H 2.130269 2.523193 1.094895 0.000000 5 C 2.459722 3.474936 1.472351 2.183579 0.000000 6 H 3.216197 4.170296 2.182847 2.625478 1.098625 7 C 3.112638 4.156204 2.460751 3.235114 1.337872 8 H 3.089691 4.018742 2.744221 3.519132 2.145410 9 C 1.486591 2.178237 2.468834 3.478762 2.906324 10 O 2.431208 2.924386 3.389523 4.372296 3.699150 11 O 2.325935 3.024136 3.006278 4.006094 3.112345 12 C 4.480110 5.554442 3.825439 4.548565 2.458544 13 O 5.124882 6.213559 4.423041 5.107701 2.970261 14 O 5.303533 6.322914 4.765837 5.465757 3.566414 15 C 6.665899 7.705628 6.133483 6.832292 4.841579 16 H 7.024307 8.096080 6.357135 6.990911 4.953434 17 H 6.856005 7.885447 6.513745 7.330614 5.276830 18 H 7.287825 8.283503 6.728450 7.346971 5.514780 19 C 3.690475 4.360904 4.341756 5.385193 4.142039 20 H 3.997366 4.539764 4.843543 5.902517 4.772441 21 H 4.116333 4.963379 4.479549 5.537473 3.912869 22 H 4.309999 4.857467 4.967291 5.934809 4.838820 6 7 8 9 10 6 H 0.000000 7 C 2.137609 0.000000 8 H 3.129164 1.097124 0.000000 9 C 3.663217 3.094592 2.965412 0.000000 10 O 4.575509 3.472013 2.998810 1.207269 0.000000 11 O 3.490031 3.481953 3.722621 1.375985 2.268332 12 C 2.722317 1.476069 2.179897 4.209636 4.471253 13 O 2.777635 2.432673 3.312214 4.828850 5.237258 14 O 4.016419 2.314146 2.415031 4.920631 4.862406 15 C 5.096022 3.675868 3.851053 6.158468 6.046352 16 H 4.970105 3.984556 4.420292 6.609013 6.670571 17 H 5.564731 4.098733 4.192482 6.120078 5.886603 18 H 5.852665 4.298693 4.292205 6.858096 6.651256 19 C 4.445886 4.167059 4.360758 2.418325 2.713337 20 H 5.256896 4.608861 4.546067 2.551281 2.360643 21 H 4.128251 3.735047 4.052397 2.923532 3.164598 22 H 4.957874 5.056482 5.359281 3.212011 3.648694 11 12 13 14 15 11 O 0.000000 12 C 4.279180 0.000000 13 O 4.556773 1.210353 0.000000 14 O 5.212109 1.377698 2.266362 0.000000 15 C 6.275997 2.414589 2.696913 1.452370 0.000000 16 H 6.554058 2.555022 2.366535 2.112292 1.096448 17 H 6.153861 2.901442 3.098216 2.063185 1.094259 18 H 7.133697 3.218739 3.656884 2.009434 1.094993 19 C 1.453633 4.570300 4.708319 5.343921 6.154857 20 H 2.114840 5.068168 5.380463 5.609435 6.416702 21 H 2.059560 3.810923 3.823184 4.568155 5.229084 22 H 2.012385 5.411463 5.369417 6.287894 7.026307 16 17 18 19 20 16 H 0.000000 17 H 1.805451 0.000000 18 H 1.815007 1.813413 0.000000 19 C 6.459330 5.788337 7.072935 0.000000 20 H 6.878878 5.950893 7.248393 1.096165 0.000000 21 H 5.473999 4.830703 6.198583 1.094896 1.807802 22 H 7.222887 6.641456 7.993947 1.094876 1.814485 21 22 21 H 0.000000 22 H 1.813066 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4162361 0.5185825 0.4640208 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1020115362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222607423201 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 -0.000004234 0.000014513 -0.000077562 2 1 -0.000003397 0.000013974 -0.000013543 3 6 -0.000128993 -0.000105970 -0.000059889 4 1 -0.000018641 -0.000007660 -0.000007673 5 6 -0.000138580 -0.000144351 -0.000006391 6 1 -0.000019606 -0.000000140 0.000003302 7 6 -0.000102447 -0.000243237 -0.000036518 8 1 -0.000002759 -0.000038449 -0.000009953 9 6 0.000248744 -0.000025804 0.000064326 10 8 0.000781744 -0.000013452 0.000201488 11 8 0.000154541 -0.000113990 0.000091390 12 6 -0.000237645 0.000061095 -0.000109707 13 8 -0.000587072 0.000760821 -0.000163251 14 8 -0.000166503 -0.000265744 -0.000058501 15 6 -0.000322284 0.000243151 -0.000150420 16 1 -0.000027543 0.000059531 0.000018076 17 1 -0.000047842 0.000034616 -0.000055784 18 1 -0.000006513 0.000004131 0.000003846 19 6 0.000480107 -0.000187317 0.000285237 20 1 0.000069226 0.000001304 0.000017870 21 1 0.000046152 -0.000041868 0.000047643 22 1 0.000033546 -0.000005156 0.000016012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781744 RMS 0.000198331 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 = 0.014357566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.02197 # 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 2.367792 1.119809 0.671004 2 1 0 3.309061 1.430774 1.129058 3 6 0 1.539078 1.957066 0.039837 4 1 0 1.755599 3.026239 -0.055168 5 6 0 0.289177 1.500047 -0.589771 6 1 0 0.231097 1.638573 -1.678151 7 6 0 -0.688642 0.913024 0.109639 8 1 0 -0.660020 0.792967 1.199736 9 6 0 2.060909 -0.326950 0.820416 10 8 0 1.724278 -0.928197 1.811733 11 8 0 2.217329 -0.938358 -0.402300 12 6 0 -1.873306 0.331790 -0.551926 13 8 0 -2.045475 0.052010 -1.716843 14 8 0 -2.830984 0.090489 0.408657 15 6 0 -4.044712 -0.581341 -0.021366 16 1 0 -4.286331 -0.334724 -1.062044 17 1 0 -3.883598 -1.656897 0.099511 18 1 0 -4.801332 -0.201884 0.673297 19 6 0 1.849347 -2.341181 -0.500961 20 1 0 1.960639 -2.850878 0.463108 21 1 0 0.812070 -2.376113 -0.849642 22 1 0 2.543627 -2.733514 -1.251169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092017 0.000000 3 C 1.336465 2.143882 0.000000 4 H 2.129926 2.522132 1.095007 0.000000 5 C 2.460646 3.475468 1.472252 2.182993 0.000000 6 H 3.217625 4.171027 2.182598 2.623699 1.098696 7 C 3.114432 4.157994 2.461226 3.235298 1.337871 8 H 3.090960 4.020622 2.745273 3.521009 2.145523 9 C 1.486477 2.177783 2.469481 3.479043 2.909567 10 O 2.430988 2.922726 3.390967 4.373084 3.704471 11 O 2.326085 3.024851 3.006491 4.006461 3.114279 12 C 4.483687 5.557914 3.825712 4.547063 2.458168 13 O 5.130198 6.218618 4.423142 5.104446 2.969461 14 O 5.306186 6.325781 4.766297 5.465392 3.566387 15 C 6.670345 7.710387 6.134001 6.830768 4.841265 16 H 7.028263 8.099871 6.356244 6.986759 4.952242 17 H 6.864152 7.894810 6.516878 7.331864 5.277637 18 H 7.289940 8.285637 6.727789 7.344712 5.514090 19 C 3.690628 4.360662 4.343231 5.386717 4.146932 20 H 3.996917 4.538091 4.844914 5.903487 4.778377 21 H 4.117536 4.964133 4.482873 5.541376 3.919894 22 H 4.309729 4.857229 4.967630 5.935164 4.841800 6 7 8 9 10 6 H 0.000000 7 C 2.137412 0.000000 8 H 3.129116 1.097062 0.000000 9 C 3.668014 3.098834 2.966741 0.000000 10 O 4.582268 3.479857 3.003635 1.207281 0.000000 11 O 3.494779 3.483441 3.720637 1.375980 2.268292 12 C 2.721135 1.476120 2.180153 4.218449 4.485205 13 O 2.775150 2.432771 3.312844 4.841867 5.255729 14 O 4.015927 2.314218 2.415029 4.926908 4.874090 15 C 5.094653 3.676071 3.851747 6.168624 6.063152 16 H 4.967962 3.984104 4.420121 6.620512 6.688664 17 H 5.563354 4.100285 4.195686 6.133973 5.908551 18 H 5.851660 4.298250 4.291542 6.864957 6.663869 19 C 4.454542 4.171819 4.360295 2.418247 2.713065 20 H 5.266068 4.616339 4.548415 2.551065 2.360373 21 H 4.140249 3.740425 4.050934 2.923655 3.164096 22 H 4.964399 5.059309 5.357831 3.211858 3.648544 11 12 13 14 15 11 O 0.000000 12 C 4.285902 0.000000 13 O 4.569502 1.210352 0.000000 14 O 5.215519 1.377713 2.266331 0.000000 15 C 6.283767 2.414602 2.696799 1.452381 0.000000 16 H 6.564848 2.554829 2.366382 2.112298 1.096454 17 H 6.163556 2.901813 3.098097 2.063231 1.094253 18 H 7.138691 3.218589 3.656772 2.009425 1.094997 19 C 1.453636 4.583177 4.730260 5.352188 6.169844 20 H 2.114841 5.085155 5.406282 5.622655 6.438148 21 H 2.059613 3.825261 3.848816 4.575946 5.243623 22 H 2.012371 5.421654 5.388492 6.294161 7.039210 16 17 18 19 20 16 H 0.000000 17 H 1.805421 0.000000 18 H 1.815015 1.813430 0.000000 19 C 6.479755 5.804780 7.084279 0.000000 20 H 6.905198 5.976027 7.265370 1.096178 0.000000 21 H 5.496006 4.844323 6.209420 1.094870 1.807740 22 H 7.241429 6.655273 8.003820 1.094880 1.814495 21 22 21 H 0.000000 22 H 1.813077 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170156 0.5168671 0.4626979 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9360069422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000018 -0.000001 0.000034 Rot= 1.000000 0.000029 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222685980389 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=1.57D-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 -0.000006203 0.000011705 -0.000073534 2 1 -0.000003666 0.000013342 -0.000012798 3 6 -0.000124612 -0.000105415 -0.000059302 4 1 -0.000018007 -0.000007685 -0.000007562 5 6 -0.000132444 -0.000142721 -0.000010103 6 1 -0.000018328 -0.000001188 0.000002541 7 6 -0.000103702 -0.000227955 -0.000038644 8 1 -0.000003494 -0.000035756 -0.000009565 9 6 0.000239455 -0.000026564 0.000063245 10 8 0.000752836 -0.000013382 0.000193142 11 8 0.000153124 -0.000113907 0.000091181 12 6 -0.000232957 0.000064001 -0.000108168 13 8 -0.000570355 0.000744543 -0.000152171 14 8 -0.000162368 -0.000256863 -0.000060295 15 6 -0.000309093 0.000229908 -0.000142422 16 1 -0.000026607 0.000057403 0.000019744 17 1 -0.000045513 0.000034594 -0.000054705 18 1 -0.000005385 0.000001803 0.000003952 19 6 0.000470864 -0.000182219 0.000276757 20 1 0.000068539 0.000001671 0.000016142 21 1 0.000046003 -0.000040707 0.000047596 22 1 0.000031911 -0.000004609 0.000014968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752836 RMS 0.000192413 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 = 0.015121653 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.19917 # 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 2.367706 1.120031 0.669687 2 1 0 3.308711 1.433760 1.126606 3 6 0 1.536801 1.955196 0.038734 4 1 0 1.751761 3.024752 -0.056800 5 6 0 0.286830 1.497470 -0.589993 6 1 0 0.227294 1.638287 -1.678072 7 6 0 -0.690443 0.909073 0.109023 8 1 0 -0.660624 0.785506 1.198633 9 6 0 2.065250 -0.327311 0.821332 10 8 0 1.734259 -0.928535 1.814576 11 8 0 2.219476 -0.939754 -0.401140 12 6 0 -1.877374 0.333156 -0.553241 13 8 0 -2.053229 0.061875 -1.719617 14 8 0 -2.833085 0.087152 0.408129 15 6 0 -4.050240 -0.577202 -0.023851 16 1 0 -4.293727 -0.321715 -1.061957 17 1 0 -3.892560 -1.654210 0.088241 18 1 0 -4.803709 -0.200506 0.675727 19 6 0 1.857886 -2.344499 -0.496045 20 1 0 1.975671 -2.852086 0.468380 21 1 0 0.819359 -2.385134 -0.840280 22 1 0 2.550975 -2.734640 -1.248499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092104 0.000000 3 C 1.336415 2.143601 0.000000 4 H 2.129585 2.521071 1.095119 0.000000 5 C 2.461565 3.475995 1.472154 2.182409 0.000000 6 H 3.218995 4.171712 2.182353 2.621986 1.098767 7 C 3.116268 4.159808 2.461693 3.235422 1.337870 8 H 3.092325 4.022567 2.746309 3.522774 2.145633 9 C 1.486364 2.177328 2.470133 3.479327 2.912807 10 O 2.430772 2.921068 3.392419 4.373881 3.709785 11 O 2.326232 3.025559 3.006704 4.006823 3.116224 12 C 4.487252 5.561357 3.825969 4.545522 2.457795 13 O 5.135478 6.223621 4.423209 5.101132 2.968646 14 O 5.308812 6.328603 4.766754 5.465022 3.566386 15 C 6.674701 7.715030 6.134492 6.829230 4.840966 16 H 7.032206 8.103614 6.355384 6.982629 4.951130 17 H 6.872076 7.903927 6.519833 7.332946 5.278294 18 H 7.291986 8.287671 6.727175 7.342553 5.513507 19 C 3.690774 4.360404 4.344705 5.388233 4.151839 20 H 3.996490 4.536379 4.846356 5.904505 4.784452 21 H 4.118685 4.964822 4.486185 5.545276 3.926939 22 H 4.309468 4.857041 4.967905 5.935444 4.844662 6 7 8 9 10 6 H 0.000000 7 C 2.137218 0.000000 8 H 3.129067 1.096999 0.000000 9 C 3.672694 3.103203 2.968350 0.000000 10 O 4.588911 3.487820 3.008784 1.207294 0.000000 11 O 3.499377 3.485119 3.718974 1.375976 2.268250 12 C 2.719970 1.476170 2.180404 4.227286 4.499146 13 O 2.772649 2.432869 3.313483 4.854869 5.274134 14 O 4.015491 2.314289 2.414991 4.933173 4.885728 15 C 5.093342 3.676262 3.852394 6.178673 6.079776 16 H 4.965968 3.983678 4.419914 6.631998 6.706659 17 H 5.561798 4.101756 4.198880 6.147648 5.930255 18 H 5.850856 4.297823 4.290782 6.871672 6.676229 19 C 4.463026 4.176819 4.360247 2.418166 2.712786 20 H 5.275181 4.624242 4.551417 2.550900 2.360206 21 H 4.152151 3.745995 4.049750 2.923668 3.163382 22 H 4.970566 5.062243 5.356701 3.211754 3.648489 11 12 13 14 15 11 O 0.000000 12 C 4.292740 0.000000 13 O 4.582319 1.210351 0.000000 14 O 5.218987 1.377728 2.266300 0.000000 15 C 6.291513 2.414612 2.696682 1.452391 0.000000 16 H 6.575748 2.554684 2.366324 2.112297 1.096459 17 H 6.173081 2.902085 3.097812 2.063289 1.094246 18 H 7.143617 3.218477 3.656728 2.009407 1.095000 19 C 1.453638 4.596223 4.752324 5.360566 6.184841 20 H 2.114834 5.102493 5.432360 5.636212 6.459798 21 H 2.059684 3.839774 3.874642 4.583784 5.258153 22 H 2.012343 5.431853 5.407508 6.300399 7.051974 16 17 18 19 20 16 H 0.000000 17 H 1.805390 0.000000 18 H 1.815025 1.813447 0.000000 19 C 6.500327 5.821126 7.095534 0.000000 20 H 6.931815 6.001295 7.282435 1.096191 0.000000 21 H 5.518196 4.857837 6.220110 1.094845 1.807676 22 H 7.259955 6.668834 8.013480 1.094884 1.814509 21 22 21 H 0.000000 22 H 1.813089 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4177955 0.5151590 0.4613760 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7698875997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222762170606 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=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-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=3.22D-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 -0.000007925 0.000009045 -0.000069766 2 1 -0.000003895 0.000012719 -0.000012100 3 6 -0.000120204 -0.000104715 -0.000058713 4 1 -0.000017372 -0.000007698 -0.000007456 5 6 -0.000126461 -0.000140903 -0.000013526 6 1 -0.000017099 -0.000002167 0.000001823 7 6 -0.000104729 -0.000213054 -0.000040399 8 1 -0.000004175 -0.000033148 -0.000009157 9 6 0.000230325 -0.000027252 0.000062055 10 8 0.000724257 -0.000013184 0.000184982 11 8 0.000151559 -0.000113750 0.000090800 12 6 -0.000228145 0.000066705 -0.000106433 13 8 -0.000553578 0.000727980 -0.000141286 14 8 -0.000158228 -0.000248044 -0.000061913 15 6 -0.000296220 0.000216800 -0.000134924 16 1 -0.000025662 0.000055254 0.000021405 17 1 -0.000043246 0.000034629 -0.000053651 18 1 -0.000004263 -0.000000500 0.000003932 19 6 0.000461202 -0.000177167 0.000268404 20 1 0.000067775 0.000002075 0.000014386 21 1 0.000045870 -0.000039527 0.000047544 22 1 0.000030216 -0.000004097 0.000013992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727980 RMS 0.000186538 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 = 0.015973275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.37636 # 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 2.367587 1.120213 0.668396 2 1 0 3.308297 1.436703 1.124223 3 6 0 1.534535 1.953281 0.037608 4 1 0 1.747944 3.023215 -0.058458 5 6 0 0.284515 1.494847 -0.590282 6 1 0 0.223633 1.637769 -1.678084 7 6 0 -0.692315 0.905272 0.108359 8 1 0 -0.661396 0.778388 1.197493 9 6 0 2.069556 -0.327698 0.822259 10 8 0 1.744160 -0.928877 1.817391 11 8 0 2.221669 -0.941188 -0.399950 12 6 0 -1.881475 0.334610 -0.554565 13 8 0 -2.060995 0.071825 -1.722327 14 8 0 -2.835200 0.083828 0.407565 15 6 0 -4.055693 -0.573173 -0.026274 16 1 0 -4.301174 -0.308688 -1.061657 17 1 0 -3.901283 -1.651546 0.076822 18 1 0 -4.805985 -0.199535 0.678347 19 6 0 1.866514 -2.347823 -0.491130 20 1 0 1.991031 -2.853318 0.473561 21 1 0 0.826707 -2.394194 -0.830664 22 1 0 2.558237 -2.735697 -1.246014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092191 0.000000 3 C 1.336365 2.143320 0.000000 4 H 2.129246 2.520011 1.095231 0.000000 5 C 2.462479 3.476516 1.472058 2.181827 0.000000 6 H 3.220306 4.172350 2.182111 2.620338 1.098839 7 C 3.118146 4.161646 2.462151 3.235487 1.337869 8 H 3.093788 4.024575 2.747329 3.524426 2.145740 9 C 1.486251 2.176872 2.470788 3.479614 2.916044 10 O 2.430560 2.919414 3.393878 4.374684 3.715089 11 O 2.326377 3.026256 3.006919 4.007183 3.118182 12 C 4.490805 5.564771 3.826211 4.543941 2.457425 13 O 5.140720 6.228566 4.423243 5.097762 2.967816 14 O 5.311413 6.331384 4.767211 5.464648 3.566412 15 C 6.678970 7.719559 6.134957 6.827682 4.840683 16 H 7.036136 8.107313 6.354557 6.978526 4.950099 17 H 6.879777 7.912798 6.522609 7.333857 5.278800 18 H 7.293967 8.289611 6.726615 7.340503 5.513034 19 C 3.690914 4.360130 4.346178 5.389741 4.156761 20 H 3.996086 4.534626 4.847870 5.905572 4.790668 21 H 4.119775 4.965445 4.489483 5.549171 3.934005 22 H 4.309218 4.856906 4.968116 5.935649 4.847402 6 7 8 9 10 6 H 0.000000 7 C 2.137028 0.000000 8 H 3.129018 1.096936 0.000000 9 C 3.677255 3.107700 2.970240 0.000000 10 O 4.595434 3.495898 3.014254 1.207305 0.000000 11 O 3.503825 3.486989 3.717638 1.375974 2.268208 12 C 2.718822 1.476220 2.180652 4.236147 4.513070 13 O 2.770137 2.432967 3.314130 4.867852 5.292467 14 O 4.015111 2.314358 2.414917 4.939428 4.897317 15 C 5.092088 3.676443 3.852996 6.188614 6.096221 16 H 4.964127 3.983278 4.419670 6.643471 6.724553 17 H 5.560056 4.103144 4.202066 6.161101 5.951710 18 H 5.850257 4.297414 4.289926 6.878241 6.688329 19 C 4.471337 4.182059 4.360616 2.418082 2.712497 20 H 5.284235 4.632571 4.555078 2.550787 2.360147 21 H 4.163958 3.751755 4.048846 2.923566 3.162446 22 H 4.976371 5.065281 5.355891 3.211702 3.648530 11 12 13 14 15 11 O 0.000000 12 C 4.299693 0.000000 13 O 4.595224 1.210351 0.000000 14 O 5.222515 1.377744 2.266270 0.000000 15 C 6.299233 2.414619 2.696560 1.452402 0.000000 16 H 6.586760 2.554588 2.366364 2.112289 1.096463 17 H 6.182432 2.902256 3.097355 2.063359 1.094240 18 H 7.148475 3.218407 3.656753 2.009381 1.095004 19 C 1.453640 4.609435 4.774502 5.369050 6.199839 20 H 2.114819 5.120179 5.458690 5.650106 6.481649 21 H 2.059772 3.854459 3.900658 4.591663 5.272664 22 H 2.012304 5.442052 5.426450 6.306601 7.064584 16 17 18 19 20 16 H 0.000000 17 H 1.805357 0.000000 18 H 1.815037 1.813464 0.000000 19 C 6.521039 5.837367 7.106691 0.000000 20 H 6.958728 6.026693 7.299584 1.096202 0.000000 21 H 5.540565 4.871237 6.230639 1.094821 1.807609 22 H 7.278454 6.682117 8.022908 1.094888 1.814524 21 22 21 H 0.000000 22 H 1.813102 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4185757 0.5134586 0.4600554 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6036895730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222836016530 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=2.63D-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 -0.000009416 0.000006501 -0.000066247 2 1 -0.000004092 0.000012104 -0.000011447 3 6 -0.000115778 -0.000103855 -0.000058115 4 1 -0.000016736 -0.000007696 -0.000007353 5 6 -0.000120645 -0.000138907 -0.000016652 6 1 -0.000015919 -0.000003085 0.000001152 7 6 -0.000105488 -0.000198538 -0.000041794 8 1 -0.000004804 -0.000030625 -0.000008732 9 6 0.000221368 -0.000027834 0.000060772 10 8 0.000696016 -0.000012863 0.000176998 11 8 0.000149847 -0.000113520 0.000090244 12 6 -0.000223247 0.000069191 -0.000104534 13 8 -0.000536752 0.000711135 -0.000130611 14 8 -0.000154081 -0.000239301 -0.000063356 15 6 -0.000283664 0.000203855 -0.000127907 16 1 -0.000024704 0.000053084 0.000023064 17 1 -0.000041051 0.000034724 -0.000052620 18 1 -0.000003137 -0.000002772 0.000003789 19 6 0.000451131 -0.000172167 0.000260179 20 1 0.000066932 0.000002518 0.000012599 21 1 0.000045758 -0.000038331 0.000047487 22 1 0.000028462 -0.000003617 0.000013086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711135 RMS 0.000180705 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 = 0.016924756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.55356 # 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 2.367435 1.120353 0.667128 2 1 0 3.307823 1.439601 1.121906 3 6 0 1.532281 1.951321 0.036456 4 1 0 1.744151 3.021627 -0.060147 5 6 0 0.282234 1.492177 -0.590637 6 1 0 0.220114 1.637017 -1.678188 7 6 0 -0.694257 0.901624 0.107649 8 1 0 -0.662334 0.771618 1.196324 9 6 0 2.073827 -0.328111 0.823196 10 8 0 1.753977 -0.929223 1.820178 11 8 0 2.223907 -0.942662 -0.398731 12 6 0 -1.885608 0.336151 -0.555896 13 8 0 -2.068769 0.081858 -1.724971 14 8 0 -2.837328 0.080517 0.406966 15 6 0 -4.061069 -0.569257 -0.028639 16 1 0 -4.308675 -0.295642 -1.061143 17 1 0 -3.909763 -1.648905 0.065241 18 1 0 -4.808158 -0.198988 0.681151 19 6 0 1.875228 -2.351152 -0.486215 20 1 0 2.006724 -2.854571 0.478648 21 1 0 0.834110 -2.403292 -0.820783 22 1 0 2.565399 -2.736690 -1.243720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092278 0.000000 3 C 1.336314 2.143037 0.000000 4 H 2.128909 2.518953 1.095343 0.000000 5 C 2.463390 3.477033 1.471964 2.181247 0.000000 6 H 3.221558 4.172942 2.181874 2.618757 1.098910 7 C 3.120067 4.163506 2.462601 3.235490 1.337868 8 H 3.095346 4.026647 2.748332 3.525965 2.145843 9 C 1.486140 2.176415 2.471445 3.479903 2.919276 10 O 2.430353 2.917764 3.395342 4.375492 3.720381 11 O 2.326519 3.026944 3.007137 4.007542 3.120154 12 C 4.494345 5.568155 3.826438 4.542323 2.457060 13 O 5.145922 6.233451 4.423243 5.094334 2.966973 14 O 5.313992 6.334125 4.767670 5.464273 3.566464 15 C 6.683153 7.723978 6.135399 6.826128 4.840416 16 H 7.040058 8.110969 6.353766 6.974451 4.949153 17 H 6.887255 7.921424 6.525205 7.334599 5.279149 18 H 7.295889 8.291465 6.726116 7.338572 5.512674 19 C 3.691046 4.359839 4.347652 5.391240 4.161696 20 H 3.995705 4.532831 4.849457 5.906687 4.797025 21 H 4.120806 4.965997 4.492768 5.553061 3.941093 22 H 4.308980 4.856829 4.968262 5.935782 4.850017 6 7 8 9 10 6 H 0.000000 7 C 2.136841 0.000000 8 H 3.128969 1.096874 0.000000 9 C 3.681698 3.112321 2.972408 0.000000 10 O 4.601835 3.504084 3.020036 1.207316 0.000000 11 O 3.508125 3.489054 3.716631 1.375973 2.268165 12 C 2.717693 1.476269 2.180895 4.245028 4.526973 13 O 2.767615 2.433063 3.314783 4.880812 5.310720 14 O 4.014786 2.314425 2.414810 4.945672 4.908852 15 C 5.090892 3.676614 3.853554 6.198445 6.112484 16 H 4.962444 3.982906 4.419389 6.654932 6.742343 17 H 5.558121 4.104446 4.205244 6.174329 5.972914 18 H 5.849864 4.297026 4.288978 6.884662 6.700168 19 C 4.479475 4.187539 4.361405 2.417994 2.712200 20 H 5.293229 4.641330 4.559406 2.550728 2.360201 21 H 4.175671 3.757708 4.048225 2.923344 3.161283 22 H 4.981810 5.068420 5.355399 3.211703 3.648672 11 12 13 14 15 11 O 0.000000 12 C 4.306760 0.000000 13 O 4.608212 1.210351 0.000000 14 O 5.226103 1.377760 2.266239 0.000000 15 C 6.306927 2.414621 2.696433 1.452412 0.000000 16 H 6.597882 2.554543 2.366506 2.112274 1.096466 17 H 6.191604 2.902320 3.096717 2.063442 1.094233 18 H 7.153261 3.218378 3.656849 2.009346 1.095008 19 C 1.453642 4.622807 4.796787 5.377636 6.214832 20 H 2.114795 5.138214 5.485270 5.664338 6.503699 21 H 2.059879 3.869313 3.926860 4.599580 5.287150 22 H 2.012252 5.452240 5.445303 6.312755 7.077023 16 17 18 19 20 16 H 0.000000 17 H 1.805323 0.000000 18 H 1.815051 1.813482 0.000000 19 C 6.541889 5.853492 7.117738 0.000000 20 H 6.985938 6.052219 7.316812 1.096212 0.000000 21 H 5.563111 4.884513 6.240990 1.094797 1.807539 22 H 7.296913 6.695101 8.032085 1.094892 1.814543 21 22 21 H 0.000000 22 H 1.813116 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4193563 0.5117663 0.4587362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4374519569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000035 -0.000013 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222907541080 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 -0.000010683 0.000004088 -0.000062967 2 1 -0.000004256 0.000011499 -0.000010838 3 6 -0.000111346 -0.000102842 -0.000057503 4 1 -0.000016101 -0.000007680 -0.000007251 5 6 -0.000114998 -0.000136735 -0.000019481 6 1 -0.000014788 -0.000003939 0.000000528 7 6 -0.000105988 -0.000184431 -0.000042853 8 1 -0.000005379 -0.000028191 -0.000008294 9 6 0.000212578 -0.000028321 0.000059391 10 8 0.000668125 -0.000012428 0.000169189 11 8 0.000147987 -0.000113209 0.000089519 12 6 -0.000218249 0.000071452 -0.000102474 13 8 -0.000519892 0.000694011 -0.000120161 14 8 -0.000149918 -0.000230641 -0.000064626 15 6 -0.000271432 0.000191101 -0.000121355 16 1 -0.000023735 0.000050894 0.000024726 17 1 -0.000038928 0.000034893 -0.000051611 18 1 -0.000002003 -0.000005011 0.000003518 19 6 0.000440670 -0.000167222 0.000252084 20 1 0.000066010 0.000003000 0.000010776 21 1 0.000045675 -0.000037119 0.000047423 22 1 0.000026650 -0.000003169 0.000012256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694011 RMS 0.000174916 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 = 0.017989998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.73075 # 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 2.367254 1.120452 0.665881 2 1 0 3.307293 1.442454 1.119648 3 6 0 1.530042 1.949317 0.035279 4 1 0 1.740384 3.019990 -0.061866 5 6 0 0.279986 1.489462 -0.591057 6 1 0 0.216737 1.636033 -1.678383 7 6 0 -0.696269 0.898133 0.106899 8 1 0 -0.663439 0.765200 1.195130 9 6 0 2.078063 -0.328550 0.824140 10 8 0 1.763709 -0.929570 1.822936 11 8 0 2.226190 -0.944177 -0.397485 12 6 0 -1.889773 0.337782 -0.557230 13 8 0 -2.076550 0.091972 -1.727547 14 8 0 -2.839471 0.077219 0.406331 15 6 0 -4.066367 -0.565461 -0.030950 16 1 0 -4.316230 -0.282578 -1.060410 17 1 0 -3.917994 -1.646289 0.053484 18 1 0 -4.810229 -0.198882 0.684132 19 6 0 1.884021 -2.354488 -0.481300 20 1 0 2.022751 -2.855841 0.483635 21 1 0 0.841565 -2.412424 -0.810626 22 1 0 2.572442 -2.737621 -1.241619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092366 0.000000 3 C 1.336264 2.142753 0.000000 4 H 2.128574 2.517896 1.095454 0.000000 5 C 2.464295 3.477544 1.471871 2.180670 0.000000 6 H 3.222751 4.173487 2.181640 2.617244 1.098982 7 C 3.122028 4.165388 2.463043 3.235434 1.337866 8 H 3.097001 4.028782 2.749318 3.527390 2.145943 9 C 1.486030 2.175957 2.472106 3.480194 2.922504 10 O 2.430151 2.916121 3.396809 4.376305 3.725656 11 O 2.326658 3.027620 3.007361 4.007901 3.122144 12 C 4.497872 5.571510 3.826650 4.540668 2.456698 13 O 5.151084 6.238276 4.423211 5.090851 2.966117 14 O 5.316548 6.336828 4.768131 5.463897 3.566542 15 C 6.687254 7.728290 6.135821 6.824571 4.840167 16 H 7.043972 8.114585 6.353014 6.970410 4.948295 17 H 6.894508 7.929806 6.527620 7.335169 5.279338 18 H 7.297756 8.293240 6.725683 7.336769 5.512432 19 C 3.691171 4.359530 4.349126 5.392733 4.166644 20 H 3.995348 4.530994 4.851117 5.907850 4.803525 21 H 4.121774 4.966474 4.496037 5.556946 3.948202 22 H 4.308757 4.856811 4.968346 5.935842 4.852506 6 7 8 9 10 6 H 0.000000 7 C 2.136657 0.000000 8 H 3.128919 1.096812 0.000000 9 C 3.686019 3.117066 2.974854 0.000000 10 O 4.608109 3.512374 3.026125 1.207327 0.000000 11 O 3.512277 3.491315 3.715959 1.375974 2.268120 12 C 2.716583 1.476317 2.181134 4.253928 4.540848 13 O 2.765087 2.433159 3.315442 4.893746 5.328889 14 O 4.014516 2.314492 2.414671 4.951904 4.920331 15 C 5.089753 3.676775 3.854069 6.208166 6.128560 16 H 4.960922 3.982563 4.419070 6.666380 6.760025 17 H 5.555988 4.105661 4.208416 6.187329 5.993863 18 H 5.849682 4.296663 4.287941 6.890934 6.711738 19 C 4.487438 4.193259 4.362617 2.417902 2.711894 20 H 5.302164 4.650519 4.564404 2.550726 2.360371 21 H 4.187292 3.763851 4.047887 2.922998 3.159882 22 H 4.986878 5.071655 5.355225 3.211759 3.648917 11 12 13 14 15 11 O 0.000000 12 C 4.313942 0.000000 13 O 4.621281 1.210352 0.000000 14 O 5.229751 1.377776 2.266209 0.000000 15 C 6.314591 2.414618 2.696300 1.452421 0.000000 16 H 6.609118 2.554551 2.366754 2.112250 1.096468 17 H 6.200592 2.902273 3.095891 2.063539 1.094227 18 H 7.157971 3.218392 3.657020 2.009302 1.095013 19 C 1.453644 4.636335 4.819172 5.386322 6.229812 20 H 2.114762 5.156595 5.512095 5.678910 6.525948 21 H 2.060006 3.884334 3.953244 4.607530 5.301600 22 H 2.012187 5.462404 5.464050 6.318850 7.089273 16 17 18 19 20 16 H 0.000000 17 H 1.805287 0.000000 18 H 1.815067 1.813501 0.000000 19 C 6.562872 5.869491 7.128664 0.000000 20 H 7.013447 6.077870 7.334115 1.096221 0.000000 21 H 5.585829 4.897658 6.251147 1.094773 1.807466 22 H 7.315318 6.707762 8.040992 1.094897 1.814563 21 22 21 H 0.000000 22 H 1.813131 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4201371 0.5100826 0.4574188 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2712174821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222976767413 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 -0.000011736 0.000001819 -0.000059921 2 1 -0.000004385 0.000010904 -0.000010272 3 6 -0.000106919 -0.000101677 -0.000056864 4 1 -0.000015467 -0.000007650 -0.000007149 5 6 -0.000109522 -0.000134389 -0.000022013 6 1 -0.000013707 -0.000004727 -0.000000045 7 6 -0.000106233 -0.000170760 -0.000043597 8 1 -0.000005899 -0.000025847 -0.000007850 9 6 0.000203954 -0.000028720 0.000057916 10 8 0.000640596 -0.000011888 0.000161553 11 8 0.000145977 -0.000112808 0.000088634 12 6 -0.000213145 0.000073479 -0.000100263 13 8 -0.000503013 0.000676620 -0.000109949 14 8 -0.000145733 -0.000222079 -0.000065721 15 6 -0.000259531 0.000178571 -0.000115248 16 1 -0.000022754 0.000048679 0.000026398 17 1 -0.000036875 0.000035145 -0.000050617 18 1 -0.000000858 -0.000007215 0.000003116 19 6 0.000429837 -0.000162339 0.000244119 20 1 0.000065006 0.000003521 0.000008915 21 1 0.000045626 -0.000035889 0.000047352 22 1 0.000024782 -0.000002751 0.000011505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676620 RMS 0.000169172 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 = 0.019184158 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 20.90795 # 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 2.367047 1.120509 0.664652 2 1 0 3.306712 1.445258 1.117445 3 6 0 1.527819 1.947271 0.034075 4 1 0 1.736645 3.018304 -0.063617 5 6 0 0.277771 1.486704 -0.591540 6 1 0 0.213500 1.634818 -1.678669 7 6 0 -0.698350 0.894801 0.106111 8 1 0 -0.664709 0.759136 1.193918 9 6 0 2.082263 -0.329014 0.825090 10 8 0 1.773349 -0.929917 1.825665 11 8 0 2.228519 -0.945734 -0.396211 12 6 0 -1.893968 0.339502 -0.558565 13 8 0 -2.084334 0.102164 -1.730053 14 8 0 -2.841627 0.073936 0.405661 15 6 0 -4.071587 -0.561787 -0.033211 16 1 0 -4.323840 -0.269494 -1.059456 17 1 0 -3.925973 -1.643697 0.041539 18 1 0 -4.812197 -0.199234 0.687286 19 6 0 1.892890 -2.357828 -0.476384 20 1 0 2.039115 -2.857126 0.488519 21 1 0 0.849067 -2.421589 -0.800182 22 1 0 2.579351 -2.738496 -1.239716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092454 0.000000 3 C 1.336213 2.142467 0.000000 4 H 2.128241 2.516842 1.095566 0.000000 5 C 2.465195 3.478049 1.471779 2.180094 0.000000 6 H 3.223884 4.173985 2.181411 2.615797 1.099053 7 C 3.124031 4.167292 2.463476 3.235317 1.337864 8 H 3.098750 4.030979 2.750287 3.528701 2.146039 9 C 1.485921 2.175498 2.472769 3.480488 2.925725 10 O 2.429953 2.914486 3.398277 4.377120 3.730910 11 O 2.326796 3.028284 3.007591 4.008261 3.124152 12 C 4.501386 5.574834 3.826848 4.538976 2.456341 13 O 5.156203 6.243038 4.423146 5.087314 2.965250 14 O 5.319085 6.339497 4.768597 5.463524 3.566647 15 C 6.691273 7.732499 6.136224 6.823015 4.839934 16 H 7.047881 8.118165 6.352305 6.966404 4.947525 17 H 6.901536 7.937944 6.529851 7.335568 5.279362 18 H 7.299573 8.294942 6.725323 7.335102 5.512309 19 C 3.691289 4.359203 4.350600 5.394218 4.171607 20 H 3.995015 4.529113 4.852852 5.909063 4.810169 21 H 4.122676 4.966872 4.499291 5.560823 3.955334 22 H 4.308550 4.856857 4.968367 5.935832 4.854866 6 7 8 9 10 6 H 0.000000 7 C 2.136478 0.000000 8 H 3.128870 1.096750 0.000000 9 C 3.690219 3.121932 2.977576 0.000000 10 O 4.614255 3.520761 3.032512 1.207336 0.000000 11 O 3.516283 3.493774 3.715623 1.375976 2.268075 12 C 2.715492 1.476364 2.181368 4.262842 4.554689 13 O 2.762555 2.433253 3.316106 4.906649 5.346966 14 O 4.014298 2.314559 2.414502 4.958122 4.931748 15 C 5.088671 3.676926 3.854543 6.217775 6.144447 16 H 4.959565 3.982249 4.418712 6.677815 6.777596 17 H 5.553648 4.106786 4.211583 6.200100 6.014554 18 H 5.849710 4.296325 4.286818 6.897057 6.723037 19 C 4.495227 4.199217 4.364251 2.417805 2.711578 20 H 5.311039 4.660140 4.570077 2.550782 2.360662 21 H 4.198823 3.770186 4.047834 2.922524 3.158236 22 H 4.991573 5.074980 5.355364 3.211872 3.649268 11 12 13 14 15 11 O 0.000000 12 C 4.321237 0.000000 13 O 4.634428 1.210352 0.000000 14 O 5.233459 1.377793 2.266178 0.000000 15 C 6.322224 2.414610 2.696159 1.452431 0.000000 16 H 6.620468 2.554613 2.367112 2.112219 1.096469 17 H 6.209391 2.902111 3.094867 2.063651 1.094222 18 H 7.162604 3.218453 3.657266 2.009248 1.095017 19 C 1.453645 4.650015 4.841649 5.395102 6.244770 20 H 2.114720 5.175322 5.539160 5.693823 6.548394 21 H 2.060152 3.899518 3.979803 4.615508 5.316008 22 H 2.012108 5.472534 5.482677 6.324875 7.101317 16 17 18 19 20 16 H 0.000000 17 H 1.805249 0.000000 18 H 1.815085 1.813520 0.000000 19 C 6.583984 5.885354 7.139457 0.000000 20 H 7.041254 6.103644 7.351487 1.096229 0.000000 21 H 5.608717 4.910663 6.261096 1.094750 1.807390 22 H 7.333657 6.720077 8.049607 1.094903 1.814587 21 22 21 H 0.000000 22 H 1.813148 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4209180 0.5084080 0.4561033 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1050324338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223043718825 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=1.08D-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 -0.000012593 -0.000000331 -0.000057089 2 1 -0.000004487 0.000010320 -0.000009744 3 6 -0.000102499 -0.000100358 -0.000056201 4 1 -0.000014836 -0.000007604 -0.000007047 5 6 -0.000104227 -0.000131879 -0.000024248 6 1 -0.000012678 -0.000005452 -0.000000566 7 6 -0.000106199 -0.000157524 -0.000044045 8 1 -0.000006365 -0.000023597 -0.000007400 9 6 0.000195501 -0.000029009 0.000056349 10 8 0.000613438 -0.000011248 0.000154086 11 8 0.000143825 -0.000112317 0.000087590 12 6 -0.000207958 0.000075264 -0.000097920 13 8 -0.000486126 0.000658960 -0.000099989 14 8 -0.000141525 -0.000213614 -0.000066646 15 6 -0.000247957 0.000166277 -0.000109565 16 1 -0.000021758 0.000046442 0.000028084 17 1 -0.000034906 0.000035487 -0.000049639 18 1 0.000000308 -0.000009377 0.000002585 19 6 0.000418650 -0.000157518 0.000236282 20 1 0.000063920 0.000004082 0.000007012 21 1 0.000045617 -0.000034646 0.000047273 22 1 0.000022857 -0.000002360 0.000010839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658960 RMS 0.000163474 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 = 0.020533282 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.08514 # 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 2.366815 1.120524 0.663437 2 1 0 3.306083 1.448014 1.115292 3 6 0 1.525614 1.945182 0.032843 4 1 0 1.732937 3.016570 -0.065403 5 6 0 0.275590 1.483906 -0.592084 6 1 0 0.210403 1.633374 -1.679046 7 6 0 -0.700500 0.891629 0.105290 8 1 0 -0.666141 0.753430 1.192694 9 6 0 2.086426 -0.329504 0.826046 10 8 0 1.782896 -0.930261 1.828365 11 8 0 2.230892 -0.947333 -0.394912 12 6 0 -1.898192 0.341312 -0.559898 13 8 0 -2.092120 0.112433 -1.732486 14 8 0 -2.843796 0.070667 0.404957 15 6 0 -4.076727 -0.558240 -0.035427 16 1 0 -4.331509 -0.256388 -1.058274 17 1 0 -3.933694 -1.641130 0.029389 18 1 0 -4.814059 -0.200061 0.690605 19 6 0 1.901829 -2.361174 -0.471466 20 1 0 2.055818 -2.858422 0.493295 21 1 0 0.856613 -2.430782 -0.789437 22 1 0 2.586108 -2.739318 -1.238013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092542 0.000000 3 C 1.336162 2.142181 0.000000 4 H 2.127910 2.515790 1.095677 0.000000 5 C 2.466090 3.478550 1.471690 2.179522 0.000000 6 H 3.224958 4.174436 2.181185 2.614419 1.099125 7 C 3.126074 4.169217 2.463901 3.235140 1.337862 8 H 3.100595 4.033237 2.751239 3.529899 2.146132 9 C 1.485813 2.175039 2.473434 3.480783 2.928937 10 O 2.429760 2.912861 3.399745 4.377937 3.736141 11 O 2.326932 3.028933 3.007829 4.008624 3.126181 12 C 4.504886 5.578129 3.827033 4.537249 2.455989 13 O 5.161278 6.247736 4.423048 5.083723 2.964372 14 O 5.321604 6.342134 4.769069 5.463156 3.566778 15 C 6.695214 7.736607 6.136612 6.821463 4.839720 16 H 7.051788 8.121710 6.351640 6.962438 4.946849 17 H 6.908339 7.945839 6.531897 7.335793 5.279218 18 H 7.301344 8.296579 6.725041 7.333582 5.512310 19 C 3.691400 4.358858 4.352076 5.395697 4.176583 20 H 3.994706 4.527188 4.854662 5.910324 4.816957 21 H 4.123509 4.967188 4.502529 5.564694 3.962489 22 H 4.308362 4.856969 4.968326 5.935753 4.857092 6 7 8 9 10 6 H 0.000000 7 C 2.136302 0.000000 8 H 3.128821 1.096689 0.000000 9 C 3.694297 3.126917 2.980570 0.000000 10 O 4.620269 3.529239 3.039190 1.207346 0.000000 11 O 3.520146 3.496433 3.715627 1.375980 2.268028 12 C 2.714422 1.476411 2.181598 4.271769 4.568491 13 O 2.760023 2.433346 3.316771 4.919516 5.364944 14 O 4.014131 2.314626 2.414307 4.964327 4.943099 15 C 5.087645 3.677068 3.854979 6.227271 6.160139 16 H 4.958378 3.981965 4.418316 6.689237 6.795053 17 H 5.551095 4.107818 4.214748 6.212638 6.034986 18 H 5.849952 4.296015 4.285612 6.903028 6.734056 19 C 4.502842 4.205412 4.366309 2.417705 2.711251 20 H 5.319855 4.670195 4.576428 2.550899 2.361081 21 H 4.210268 3.776712 4.048065 2.921916 3.156335 22 H 4.995890 5.078389 5.355814 3.212043 3.649727 11 12 13 14 15 11 O 0.000000 12 C 4.328644 0.000000 13 O 4.647649 1.210354 0.000000 14 O 5.237229 1.377810 2.266147 0.000000 15 C 6.329825 2.414597 2.696011 1.452440 0.000000 16 H 6.631935 2.554732 2.367584 2.112179 1.096469 17 H 6.217998 2.901828 3.093636 2.063777 1.094216 18 H 7.167154 3.218560 3.657591 2.009185 1.095023 19 C 1.453647 4.663841 4.864209 5.403972 6.259699 20 H 2.114669 5.194392 5.566460 5.709079 6.571034 21 H 2.060319 3.914862 4.006534 4.623510 5.330364 22 H 2.012016 5.482615 5.501164 6.330815 7.113135 16 17 18 19 20 16 H 0.000000 17 H 1.805209 0.000000 18 H 1.815105 1.813541 0.000000 19 C 6.605222 5.901071 7.150103 0.000000 20 H 7.069363 6.129540 7.368924 1.096236 0.000000 21 H 5.631773 4.923521 6.270818 1.094727 1.807311 22 H 7.351916 6.732024 8.057907 1.094909 1.814613 21 22 21 H 0.000000 22 H 1.813166 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4216989 0.5067430 0.4547902 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.9389464038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000050 -0.000026 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223108418768 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000013257 -0.000002339 -0.000054468 2 1 -0.000004559 0.000009747 -0.000009257 3 6 -0.000098103 -0.000098885 -0.000055500 4 1 -0.000014210 -0.000007544 -0.000006944 5 6 -0.000099112 -0.000129208 -0.000026189 6 1 -0.000011699 -0.000006113 -0.000001034 7 6 -0.000105899 -0.000144752 -0.000044219 8 1 -0.000006778 -0.000021439 -0.000006951 9 6 0.000187214 -0.000029205 0.000054693 10 8 0.000586662 -0.000010521 0.000146788 11 8 0.000141523 -0.000111728 0.000086399 12 6 -0.000202674 0.000076798 -0.000095453 13 8 -0.000469250 0.000641045 -0.000090294 14 8 -0.000137285 -0.000205265 -0.000067403 15 6 -0.000236723 0.000154258 -0.000104286 16 1 -0.000020747 0.000044175 0.000029794 17 1 -0.000033013 0.000035938 -0.000048670 18 1 0.000001499 -0.000011498 0.000001914 19 6 0.000407131 -0.000152767 0.000228573 20 1 0.000062747 0.000004681 0.000005060 21 1 0.000045658 -0.000033383 0.000047184 22 1 0.000020876 -0.000001996 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641045 RMS 0.000157824 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 = 0.022044951 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.26234 # 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 2.366560 1.120497 0.662235 2 1 0 3.305411 1.450718 1.113182 3 6 0 1.523428 1.943052 0.031584 4 1 0 1.729262 3.014790 -0.067224 5 6 0 0.273441 1.481068 -0.592688 6 1 0 0.207443 1.631703 -1.679511 7 6 0 -0.702718 0.888620 0.104440 8 1 0 -0.667733 0.748083 1.191463 9 6 0 2.090553 -0.330018 0.827004 10 8 0 1.792345 -0.930601 1.831035 11 8 0 2.233311 -0.948976 -0.393588 12 6 0 -1.902443 0.343212 -0.561228 13 8 0 -2.099904 0.122777 -1.734845 14 8 0 -2.845977 0.067413 0.404219 15 6 0 -4.081786 -0.554825 -0.037603 16 1 0 -4.339237 -0.243258 -1.056861 17 1 0 -3.941153 -1.638585 0.017020 18 1 0 -4.815816 -0.201381 0.694083 19 6 0 1.910832 -2.364524 -0.466545 20 1 0 2.072864 -2.859726 0.497958 21 1 0 0.864199 -2.440002 -0.778378 22 1 0 2.592694 -2.740092 -1.236514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092630 0.000000 3 C 1.336111 2.141894 0.000000 4 H 2.127582 2.514741 1.095788 0.000000 5 C 2.466980 3.479045 1.471601 2.178951 0.000000 6 H 3.225972 4.174841 2.180963 2.613108 1.099196 7 C 3.128157 4.171164 2.464317 3.234902 1.337860 8 H 3.102533 4.035554 2.752173 3.530983 2.146222 9 C 1.485706 2.174580 2.474100 3.481079 2.932141 10 O 2.429571 2.911247 3.401209 4.378752 3.741343 11 O 2.327066 3.029569 3.008078 4.008992 3.128233 12 C 4.508372 5.581393 3.827205 4.535487 2.455642 13 O 5.166308 6.252369 4.422918 5.080080 2.963485 14 O 5.324106 6.344741 4.769547 5.462793 3.566934 15 C 6.699078 7.740619 6.136986 6.819920 4.839523 16 H 7.055695 8.125225 6.351024 6.958516 4.946267 17 H 6.914918 7.953493 6.533757 7.335844 5.278900 18 H 7.303074 8.298156 6.724842 7.332216 5.512436 19 C 3.691505 4.358493 4.353554 5.397170 4.181572 20 H 3.994423 4.525218 4.856548 5.911634 4.823891 21 H 4.124270 4.967416 4.505750 5.568557 3.969668 22 H 4.308194 4.857152 4.968224 5.935606 4.859181 6 7 8 9 10 6 H 0.000000 7 C 2.136129 0.000000 8 H 3.128772 1.096628 0.000000 9 C 3.698253 3.132018 2.983835 0.000000 10 O 4.626148 3.537800 3.046148 1.207354 0.000000 11 O 3.523867 3.499293 3.715972 1.375985 2.267980 12 C 2.713371 1.476456 2.181823 4.280705 4.582246 13 O 2.757494 2.433437 3.317439 4.932345 5.382816 14 O 4.014014 2.314695 2.414086 4.970516 4.954379 15 C 5.086674 3.677202 3.855376 6.236653 6.175632 16 H 4.957365 3.981714 4.417880 6.700647 6.812392 17 H 5.548320 4.108756 4.217912 6.224942 6.055154 18 H 5.850408 4.295737 4.284327 6.908845 6.744791 19 C 4.510283 4.211842 4.368789 2.417599 2.710913 20 H 5.328611 4.680684 4.583460 2.551079 2.361632 21 H 4.221629 3.783427 4.048577 2.921169 3.154169 22 H 4.999826 5.081875 5.356568 3.212275 3.650297 11 12 13 14 15 11 O 0.000000 12 C 4.336163 0.000000 13 O 4.660941 1.210355 0.000000 14 O 5.241060 1.377828 2.266116 0.000000 15 C 6.337391 2.414579 2.695854 1.452449 0.000000 16 H 6.643519 2.554910 2.368175 2.112131 1.096468 17 H 6.226409 2.901419 3.092188 2.063919 1.094211 18 H 7.171618 3.218715 3.657997 2.009113 1.095028 19 C 1.453648 4.677806 4.886845 5.412927 6.274589 20 H 2.114607 5.213804 5.593990 5.724677 6.593869 21 H 2.060507 3.930361 4.033431 4.631530 5.344661 22 H 2.011909 5.492634 5.519495 6.336658 7.124708 16 17 18 19 20 16 H 0.000000 17 H 1.805167 0.000000 18 H 1.815127 1.813561 0.000000 19 C 6.626583 5.916634 7.160589 0.000000 20 H 7.097774 6.155558 7.386418 1.096241 0.000000 21 H 5.654995 4.936227 6.280297 1.094705 1.807228 22 H 7.370083 6.743577 8.065871 1.094915 1.814642 21 22 21 H 0.000000 22 H 1.813185 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224797 0.5050881 0.4534797 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.7730133110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223170890787 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 -0.000013745 -0.000004214 -0.000052042 2 1 -0.000004604 0.000009187 -0.000008806 3 6 -0.000093737 -0.000097263 -0.000054762 4 1 -0.000013586 -0.000007470 -0.000006839 5 6 -0.000094180 -0.000126380 -0.000027841 6 1 -0.000010772 -0.000006711 -0.000001449 7 6 -0.000105326 -0.000132454 -0.000044140 8 1 -0.000007136 -0.000019377 -0.000006506 9 6 0.000179091 -0.000029301 0.000052958 10 8 0.000560280 -0.000009712 0.000139654 11 8 0.000139078 -0.000111033 0.000085062 12 6 -0.000197301 0.000078071 -0.000092878 13 8 -0.000452396 0.000622883 -0.000080877 14 8 -0.000133016 -0.000197030 -0.000067991 15 6 -0.000225826 0.000142526 -0.000099391 16 1 -0.000019720 0.000041879 0.000031534 17 1 -0.000031205 0.000036503 -0.000047705 18 1 0.000002721 -0.000013574 0.000001104 19 6 0.000395294 -0.000148090 0.000220989 20 1 0.000061487 0.000005321 0.000003058 21 1 0.000045757 -0.000032104 0.000047084 22 1 0.000018842 -0.000001655 0.000009784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622883 RMS 0.000152222 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 = 0.023750245 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.43954 # 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 2.366286 1.120428 0.661043 2 1 0 3.304700 1.453370 1.111110 3 6 0 1.521262 1.940883 0.030296 4 1 0 1.725624 3.012963 -0.069082 5 6 0 0.271325 1.478194 -0.593348 6 1 0 0.204619 1.629809 -1.680064 7 6 0 -0.705001 0.885776 0.103565 8 1 0 -0.669483 0.743097 1.190231 9 6 0 2.094642 -0.330556 0.827965 10 8 0 1.801692 -0.930935 1.833673 11 8 0 2.235774 -0.950662 -0.392241 12 6 0 -1.906719 0.345202 -0.562550 13 8 0 -2.107684 0.133191 -1.737127 14 8 0 -2.848171 0.064174 0.403447 15 6 0 -4.086762 -0.551544 -0.039742 16 1 0 -4.347027 -0.230103 -1.055210 17 1 0 -3.948347 -1.636062 0.004414 18 1 0 -4.817463 -0.203212 0.697714 19 6 0 1.919894 -2.367879 -0.461620 20 1 0 2.090255 -2.861033 0.502500 21 1 0 0.871821 -2.449244 -0.766992 22 1 0 2.599089 -2.740824 -1.235222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092718 0.000000 3 C 1.336059 2.141607 0.000000 4 H 2.127256 2.513695 1.095899 0.000000 5 C 2.467864 3.479534 1.471515 2.178384 0.000000 6 H 3.226927 4.175199 2.180745 2.611864 1.099267 7 C 3.130279 4.173130 2.464725 3.234605 1.337857 8 H 3.104564 4.037931 2.753090 3.531954 2.146309 9 C 1.485600 2.174121 2.474768 3.481377 2.935335 10 O 2.429386 2.909646 3.402668 4.379565 3.746513 11 O 2.327199 3.030188 3.008338 4.009365 3.130311 12 C 4.511843 5.584628 3.827365 4.533693 2.455299 13 O 5.171292 6.256934 4.422757 5.076387 2.962591 14 O 5.326592 6.347320 4.770034 5.462439 3.567115 15 C 6.702867 7.744537 6.137348 6.818387 4.839343 16 H 7.059606 8.128712 6.350459 6.954640 4.945783 17 H 6.921270 7.960908 6.535428 7.335719 5.278403 18 H 7.304767 8.299680 6.724733 7.331013 5.512688 19 C 3.691602 4.358109 4.355034 5.398638 4.186575 20 H 3.994166 4.523202 4.858511 5.912994 4.830971 21 H 4.124957 4.967551 4.508953 5.572411 3.976873 22 H 4.308048 4.857409 4.968061 5.935393 4.861131 6 7 8 9 10 6 H 0.000000 7 C 2.135961 0.000000 8 H 3.128723 1.096568 0.000000 9 C 3.702084 3.137231 2.987366 0.000000 10 O 4.631890 3.546438 3.053377 1.207362 0.000000 11 O 3.527451 3.502355 3.716660 1.375992 2.267931 12 C 2.712342 1.476501 2.182044 4.289647 4.595947 13 O 2.754971 2.433526 3.318106 4.945129 5.400574 14 O 4.013945 2.314764 2.413844 4.976688 4.965583 15 C 5.085756 3.677327 3.855739 6.245919 6.190922 16 H 4.956531 3.981495 4.417403 6.712045 6.829610 17 H 5.545313 4.109597 4.221078 6.237010 6.075059 18 H 5.851077 4.295492 4.282967 6.914505 6.755235 19 C 4.517553 4.218505 4.371689 2.417489 2.710563 20 H 5.337310 4.691608 4.591175 2.551326 2.362323 21 H 4.232910 3.790329 4.049368 2.920277 3.151728 22 H 5.003379 5.085429 5.357620 3.212569 3.650981 11 12 13 14 15 11 O 0.000000 12 C 4.343791 0.000000 13 O 4.674300 1.210358 0.000000 14 O 5.244951 1.377846 2.266085 0.000000 15 C 6.344921 2.414554 2.695687 1.452458 0.000000 16 H 6.655224 2.555150 2.368893 2.112073 1.096466 17 H 6.234618 2.900879 3.090511 2.064077 1.094206 18 H 7.175990 3.218921 3.658486 2.009030 1.095034 19 C 1.453650 4.691905 4.909548 5.421962 6.289434 20 H 2.114534 5.233554 5.621744 5.740619 6.616896 21 H 2.060717 3.946012 4.060491 4.639562 5.358891 22 H 2.011789 5.502577 5.537651 6.342388 7.136016 16 17 18 19 20 16 H 0.000000 17 H 1.805123 0.000000 18 H 1.815152 1.813583 0.000000 19 C 6.648063 5.932032 7.170901 0.000000 20 H 7.126490 6.181695 7.403965 1.096245 0.000000 21 H 5.678383 4.948773 6.289513 1.094683 1.807142 22 H 7.388143 6.754711 8.073473 1.094922 1.814674 21 22 21 H 0.000000 22 H 1.813205 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232603 0.5034440 0.4521722 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6072906100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223231158505 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=1.63D-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 -0.000014063 -0.000005927 -0.000049804 2 1 -0.000004619 0.000008639 -0.000008391 3 6 -0.000089410 -0.000095502 -0.000053974 4 1 -0.000012970 -0.000007384 -0.000006731 5 6 -0.000089425 -0.000123403 -0.000029212 6 1 -0.000009896 -0.000007241 -0.000001809 7 6 -0.000104503 -0.000120655 -0.000043837 8 1 -0.000007440 -0.000017413 -0.000006070 9 6 0.000171129 -0.000029321 0.000051143 10 8 0.000534299 -0.000008834 0.000132686 11 8 0.000136480 -0.000110225 0.000083592 12 6 -0.000191825 0.000079091 -0.000090194 13 8 -0.000435580 0.000604485 -0.000071750 14 8 -0.000128711 -0.000188934 -0.000068416 15 6 -0.000215276 0.000131116 -0.000094852 16 1 -0.000018676 0.000039543 0.000033309 17 1 -0.000029476 0.000037200 -0.000046735 18 1 0.000003978 -0.000015602 0.000000143 19 6 0.000383174 -0.000143494 0.000213527 20 1 0.000060133 0.000006001 0.000000999 21 1 0.000045921 -0.000030804 0.000046968 22 1 0.000016755 -0.000001337 0.000009408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604485 RMS 0.000146672 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 = 0.025676029 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.61673 # 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 2.365995 1.120317 0.659856 2 1 0 3.303956 1.455968 1.109069 3 6 0 1.519119 1.938676 0.028978 4 1 0 1.722023 3.011092 -0.070978 5 6 0 0.269242 1.475285 -0.594064 6 1 0 0.201929 1.627694 -1.680703 7 6 0 -0.707350 0.883097 0.102668 8 1 0 -0.671388 0.738472 1.189002 9 6 0 2.098693 -0.331117 0.828926 10 8 0 1.810933 -0.931261 1.836281 11 8 0 2.238282 -0.952393 -0.390872 12 6 0 -1.911020 0.347282 -0.563864 13 8 0 -2.115456 0.143674 -1.739330 14 8 0 -2.850375 0.060952 0.402642 15 6 0 -4.091656 -0.548401 -0.041849 16 1 0 -4.354883 -0.216918 -1.053314 17 1 0 -3.955270 -1.633555 -0.008444 18 1 0 -4.818999 -0.205574 0.701490 19 6 0 1.929010 -2.371238 -0.456690 20 1 0 2.107993 -2.862342 0.506917 21 1 0 0.879477 -2.458507 -0.755266 22 1 0 2.605274 -2.741517 -1.234141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092806 0.000000 3 C 1.336008 2.141318 0.000000 4 H 2.126933 2.512654 1.096010 0.000000 5 C 2.468743 3.480018 1.471430 2.177819 0.000000 6 H 3.227821 4.175511 2.180530 2.610688 1.099338 7 C 3.132440 4.175116 2.465125 3.234249 1.337854 8 H 3.106686 4.040365 2.753990 3.532813 2.146392 9 C 1.485496 2.173663 2.475436 3.481676 2.938517 10 O 2.429206 2.908060 3.404120 4.380375 3.751646 11 O 2.327331 3.030790 3.008613 4.009747 3.132416 12 C 4.515299 5.587831 3.827512 4.531867 2.454963 13 O 5.176228 6.261431 4.422565 5.072646 2.961690 14 O 5.329065 6.349874 4.770529 5.462094 3.567320 15 C 6.706583 7.748366 6.137700 6.816869 4.839181 16 H 7.063522 8.132174 6.349948 6.950815 4.945401 17 H 6.927397 7.968083 6.536909 7.335416 5.277721 18 H 7.306425 8.301158 6.724717 7.329981 5.513070 19 C 3.691692 4.357704 4.356517 5.400101 4.191591 20 H 3.993937 4.521141 4.860553 5.914403 4.838199 21 H 4.125565 4.967590 4.512139 5.576257 3.984104 22 H 4.307928 4.857743 4.967837 5.935115 4.862938 6 7 8 9 10 6 H 0.000000 7 C 2.135796 0.000000 8 H 3.128674 1.096508 0.000000 9 C 3.705792 3.142554 2.991158 0.000000 10 O 4.637490 3.555144 3.060865 1.207370 0.000000 11 O 3.530900 3.505618 3.717689 1.376000 2.267881 12 C 2.711334 1.476545 2.182259 4.298591 4.609587 13 O 2.752458 2.433613 3.318772 4.957865 5.418211 14 O 4.013922 2.314836 2.413582 4.982842 4.976705 15 C 5.084889 3.677445 3.856069 6.255068 6.206005 16 H 4.955880 3.981310 4.416887 6.723430 6.846702 17 H 5.542066 4.110338 4.224249 6.248841 6.094697 18 H 5.851959 4.295282 4.281538 6.920005 6.765380 19 C 4.524652 4.225396 4.375005 2.417373 2.710202 20 H 5.345951 4.702966 4.599572 2.551641 2.363161 21 H 4.244118 3.797418 4.050436 2.919235 3.149000 22 H 5.006545 5.089043 5.358961 3.212926 3.651780 11 12 13 14 15 11 O 0.000000 12 C 4.351527 0.000000 13 O 4.687723 1.210360 0.000000 14 O 5.248902 1.377864 2.266052 0.000000 15 C 6.352412 2.414523 2.695510 1.452467 0.000000 16 H 6.667052 2.555455 2.369742 2.112005 1.096463 17 H 6.242622 2.900201 3.088596 2.064253 1.094202 18 H 7.180266 3.219179 3.659060 2.008936 1.095040 19 C 1.453651 4.706130 4.932307 5.431070 6.304224 20 H 2.114451 5.253639 5.649716 5.756904 6.640114 21 H 2.060949 3.961812 4.087708 4.647603 5.373046 22 H 2.011653 5.512428 5.555614 6.347992 7.147040 16 17 18 19 20 16 H 0.000000 17 H 1.805077 0.000000 18 H 1.815178 1.813606 0.000000 19 C 6.669660 5.947256 7.181024 0.000000 20 H 7.155513 6.207953 7.421556 1.096247 0.000000 21 H 5.701936 4.961156 6.298450 1.094661 1.807053 22 H 7.406084 6.765401 8.080687 1.094929 1.814709 21 22 21 H 0.000000 22 H 1.813227 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4240404 0.5018112 0.4508681 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4418399835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223289245592 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 -0.000014230 -0.000007511 -0.000047737 2 1 -0.000004611 0.000008105 -0.000008008 3 6 -0.000085127 -0.000093593 -0.000053139 4 1 -0.000012360 -0.000007283 -0.000006619 5 6 -0.000084857 -0.000120282 -0.000030305 6 1 -0.000009071 -0.000007710 -0.000002114 7 6 -0.000103403 -0.000109355 -0.000043322 8 1 -0.000007690 -0.000015547 -0.000005645 9 6 0.000163329 -0.000029237 0.000049256 10 8 0.000508733 -0.000007896 0.000125882 11 8 0.000133738 -0.000109303 0.000081991 12 6 -0.000186271 0.000079841 -0.000087430 13 8 -0.000418817 0.000585862 -0.000062924 14 8 -0.000124370 -0.000180970 -0.000068679 15 6 -0.000205071 0.000120037 -0.000090651 16 1 -0.000017610 0.000037166 0.000035126 17 1 -0.000027837 0.000038033 -0.000045755 18 1 0.000005279 -0.000017575 -0.000000968 19 6 0.000370782 -0.000138978 0.000206184 20 1 0.000058685 0.000006719 -0.000001120 21 1 0.000046159 -0.000029487 0.000046834 22 1 0.000014620 -0.000001038 0.000009142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585862 RMS 0.000141174 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 = 0.027853979 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.79393 # 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 2.365689 1.120165 0.658673 2 1 0 3.303182 1.458510 1.107054 3 6 0 1.516999 1.936432 0.027632 4 1 0 1.718464 3.009177 -0.072912 5 6 0 0.267191 1.472343 -0.594832 6 1 0 0.199369 1.625363 -1.681425 7 6 0 -0.709761 0.880585 0.101754 8 1 0 -0.673444 0.734208 1.187781 9 6 0 2.102706 -0.331702 0.829885 10 8 0 1.820063 -0.931577 1.838856 11 8 0 2.240835 -0.954170 -0.389482 12 6 0 -1.915342 0.349450 -0.565166 13 8 0 -2.123219 0.154222 -1.741453 14 8 0 -2.852589 0.057745 0.401805 15 6 0 -4.096464 -0.545399 -0.043929 16 1 0 -4.362807 -0.203702 -1.051166 17 1 0 -3.961921 -1.631063 -0.021574 18 1 0 -4.820420 -0.208483 0.705406 19 6 0 1.938173 -2.374600 -0.451754 20 1 0 2.126081 -2.863648 0.511201 21 1 0 0.887163 -2.467785 -0.743184 22 1 0 2.611228 -2.742178 -1.233272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092893 0.000000 3 C 1.335956 2.141030 0.000000 4 H 2.126613 2.511617 1.096120 0.000000 5 C 2.469615 3.480495 1.471347 2.177257 0.000000 6 H 3.228657 4.175777 2.180319 2.609579 1.099409 7 C 3.134637 4.177120 2.465516 3.233835 1.337851 8 H 3.108897 4.042855 2.754874 3.533560 2.146473 9 C 1.485392 2.173206 2.476104 3.481976 2.941686 10 O 2.429029 2.906491 3.405562 4.381178 3.756738 11 O 2.327462 3.031373 3.008903 4.010138 3.134551 12 C 4.518739 5.591003 3.827648 4.530011 2.454632 13 O 5.181114 6.265858 4.422344 5.068858 2.960784 14 O 5.331523 6.352404 4.771035 5.461761 3.567548 15 C 6.710229 7.752107 6.138043 6.815367 4.839035 16 H 7.067448 8.135615 6.349496 6.947044 4.945123 17 H 6.933299 7.975022 6.538196 7.334932 5.276849 18 H 7.308053 8.302595 6.724799 7.329127 5.513581 19 C 3.691775 4.357277 4.358003 5.401560 4.196621 20 H 3.993735 4.519032 4.862672 5.915861 4.845575 21 H 4.126091 4.967527 4.515305 5.580093 3.991364 22 H 4.307834 4.858159 4.967555 5.934774 4.864597 6 7 8 9 10 6 H 0.000000 7 C 2.135635 0.000000 8 H 3.128626 1.096449 0.000000 9 C 3.709376 3.147981 2.995206 0.000000 10 O 4.642948 3.563911 3.068601 1.207377 0.000000 11 O 3.534217 3.509082 3.719059 1.376009 2.267829 12 C 2.710348 1.476588 2.182469 4.307533 4.623159 13 O 2.749958 2.433696 3.319434 4.970547 5.435719 14 O 4.013941 2.314910 2.413304 4.988975 4.987740 15 C 5.084071 3.677555 3.856368 6.264098 6.220876 16 H 4.955416 3.981161 4.416329 6.734804 6.863665 17 H 5.538569 4.110976 4.227426 6.260433 6.114067 18 H 5.853053 4.295111 4.280042 6.925341 6.775218 19 C 4.531582 4.232512 4.378734 2.417251 2.709827 20 H 5.354535 4.714756 4.608651 2.552029 2.364152 21 H 4.255258 3.804690 4.051775 2.918038 3.145977 22 H 5.009323 5.092708 5.360581 3.213348 3.652696 11 12 13 14 15 11 O 0.000000 12 C 4.359369 0.000000 13 O 4.701205 1.210363 0.000000 14 O 5.252912 1.377882 2.266019 0.000000 15 C 6.359863 2.414485 2.695320 1.452476 0.000000 16 H 6.679005 2.555828 2.370729 2.111927 1.096459 17 H 6.250418 2.899381 3.086430 2.064446 1.094197 18 H 7.184438 3.219491 3.659722 2.008832 1.095047 19 C 1.453652 4.720475 4.955115 5.440245 6.318951 20 H 2.114356 5.274056 5.677899 5.773531 6.663521 21 H 2.061205 3.977755 4.115077 4.655647 5.387120 22 H 2.011503 5.522170 5.573362 6.353451 7.157758 16 17 18 19 20 16 H 0.000000 17 H 1.805029 0.000000 18 H 1.815208 1.813630 0.000000 19 C 6.691370 5.962299 7.190943 0.000000 20 H 7.184843 6.234331 7.439186 1.096248 0.000000 21 H 5.725653 4.973373 6.307088 1.094640 1.806961 22 H 7.423892 6.775623 8.087488 1.094937 1.814747 21 22 21 H 0.000000 22 H 1.813250 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4248199 0.5001904 0.4495677 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2767271752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000070 -0.000044 0.000044 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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223345175719 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=1.38D-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 -0.000014254 -0.000008952 -0.000045827 2 1 -0.000004579 0.000007585 -0.000007655 3 6 -0.000080899 -0.000091544 -0.000052251 4 1 -0.000011757 -0.000007168 -0.000006503 5 6 -0.000080470 -0.000117023 -0.000031131 6 1 -0.000008297 -0.000008115 -0.000002366 7 6 -0.000102040 -0.000098570 -0.000042621 8 1 -0.000007889 -0.000013779 -0.000005234 9 6 0.000155688 -0.000029062 0.000047304 10 8 0.000483589 -0.000006908 0.000119241 11 8 0.000130848 -0.000108260 0.000080269 12 6 -0.000180632 0.000080321 -0.000084590 13 8 -0.000402122 0.000567028 -0.000054410 14 8 -0.000119991 -0.000173152 -0.000068788 15 6 -0.000195217 0.000109308 -0.000086762 16 1 -0.000016520 0.000034741 0.000036994 17 1 -0.000026289 0.000039021 -0.000044756 18 1 0.000006632 -0.000019491 -0.000002240 19 6 0.000358144 -0.000134552 0.000198956 20 1 0.000057136 0.000007477 -0.000003303 21 1 0.000046482 -0.000028149 0.000046679 22 1 0.000012437 -0.000000756 0.000008993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567028 RMS 0.000135731 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 = 0.030323731 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 21.97112 # 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 2.365370 1.119971 0.657490 2 1 0 3.302383 1.460995 1.105059 3 6 0 1.514905 1.934153 0.026255 4 1 0 1.714947 3.007220 -0.074887 5 6 0 0.265171 1.469373 -0.595649 6 1 0 0.196936 1.622820 -1.682228 7 6 0 -0.712234 0.878240 0.100826 8 1 0 -0.675646 0.730304 1.186573 9 6 0 2.106679 -0.332309 0.830840 10 8 0 1.829078 -0.931881 1.841397 11 8 0 2.243432 -0.955992 -0.388072 12 6 0 -1.919684 0.351707 -0.566453 13 8 0 -2.130969 0.164832 -1.743493 14 8 0 -2.854812 0.054555 0.400937 15 6 0 -4.101186 -0.542540 -0.045987 16 1 0 -4.370801 -0.190449 -1.048757 17 1 0 -3.968295 -1.628578 -0.034992 18 1 0 -4.821721 -0.211960 0.709453 19 6 0 1.947377 -2.377966 -0.446811 20 1 0 2.144521 -2.864946 0.515344 21 1 0 0.894876 -2.477077 -0.730732 22 1 0 2.616928 -2.742812 -1.232618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092981 0.000000 3 C 1.335904 2.140741 0.000000 4 H 2.126296 2.510585 1.096230 0.000000 5 C 2.470481 3.480967 1.471265 2.176699 0.000000 6 H 3.229433 4.175997 2.180111 2.608537 1.099479 7 C 3.136870 4.179142 2.465899 3.233363 1.337847 8 H 3.111197 4.045400 2.755740 3.534199 2.146550 9 C 1.485290 2.172750 2.476772 3.482276 2.944840 10 O 2.428856 2.904940 3.406992 4.381973 3.761784 11 O 2.327594 3.031938 3.009212 4.010540 3.136718 12 C 4.522163 5.594145 3.827772 4.528126 2.454306 13 O 5.185949 6.270215 4.422092 5.065025 2.959875 14 O 5.333970 6.354912 4.771551 5.461441 3.567799 15 C 6.713805 7.755765 6.138380 6.813886 4.838905 16 H 7.071385 8.139038 6.349104 6.943331 4.944952 17 H 6.938974 7.981725 6.539288 7.334265 5.275781 18 H 7.309653 8.303996 6.724983 7.328461 5.514222 19 C 3.691850 4.356829 4.359494 5.403016 4.201664 20 H 3.993563 4.516877 4.864872 5.917368 4.853100 21 H 4.126532 4.967356 4.518453 5.583920 3.998655 22 H 4.307770 4.858660 4.967214 5.934373 4.866106 6 7 8 9 10 6 H 0.000000 7 C 2.135479 0.000000 8 H 3.128579 1.096390 0.000000 9 C 3.712837 3.153509 2.999504 0.000000 10 O 4.648259 3.572728 3.076572 1.207383 0.000000 11 O 3.537408 3.512746 3.720769 1.376020 2.267776 12 C 2.709384 1.476629 2.182675 4.316469 4.636653 13 O 2.747476 2.433777 3.320092 4.983172 5.453089 14 O 4.014000 2.314987 2.413012 4.995085 4.998680 15 C 5.083299 3.677658 3.856639 6.273007 6.235530 16 H 4.955145 3.981049 4.415729 6.746167 6.880495 17 H 5.534810 4.111510 4.230613 6.271785 6.133168 18 H 5.854356 4.294980 4.278487 6.930509 6.784741 19 C 4.538346 4.239848 4.382868 2.417123 2.709438 20 H 5.363064 4.726977 4.618411 2.552494 2.365305 21 H 4.266336 3.812144 4.053381 2.916678 3.142645 22 H 5.011712 5.096411 5.362468 3.213836 3.653731 11 12 13 14 15 11 O 0.000000 12 C 4.367314 0.000000 13 O 4.714742 1.210366 0.000000 14 O 5.256979 1.377900 2.265985 0.000000 15 C 6.367271 2.414439 2.695118 1.452485 0.000000 16 H 6.691087 2.556272 2.371863 2.111838 1.096453 17 H 6.258002 2.898411 3.084001 2.064658 1.094194 18 H 7.188500 3.219857 3.660474 2.008717 1.095054 19 C 1.453653 4.734932 4.977962 5.449482 6.333606 20 H 2.114249 5.294800 5.706287 5.790501 6.687116 21 H 2.061484 3.993840 4.142596 4.663689 5.401106 22 H 2.011338 5.531787 5.590877 6.358750 7.168148 16 17 18 19 20 16 H 0.000000 17 H 1.804978 0.000000 18 H 1.815239 1.813655 0.000000 19 C 6.713192 5.977152 7.200640 0.000000 20 H 7.214484 6.260830 7.456846 1.096247 0.000000 21 H 5.749536 4.985422 6.315408 1.094620 1.806865 22 H 7.441554 6.785351 8.093847 1.094945 1.814788 21 22 21 H 0.000000 22 H 1.813275 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4255987 0.4985823 0.4482716 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.1120223909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000074 -0.000049 0.000044 Rot= 1.000000 0.000028 0.000013 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223398972561 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=1.64D-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 -0.000014150 -0.000010252 -0.000044060 2 1 -0.000004526 0.000007079 -0.000007331 3 6 -0.000076729 -0.000089360 -0.000051309 4 1 -0.000011162 -0.000007040 -0.000006382 5 6 -0.000076263 -0.000113632 -0.000031698 6 1 -0.000007572 -0.000008457 -0.000002565 7 6 -0.000100414 -0.000088308 -0.000041755 8 1 -0.000008035 -0.000012112 -0.000004840 9 6 0.000148205 -0.000028799 0.000045291 10 8 0.000458877 -0.000005879 0.000112764 11 8 0.000127809 -0.000107092 0.000078433 12 6 -0.000174918 0.000080530 -0.000081689 13 8 -0.000385510 0.000547996 -0.000046219 14 8 -0.000115573 -0.000165487 -0.000068743 15 6 -0.000185718 0.000098948 -0.000083161 16 1 -0.000015402 0.000032259 0.000038921 17 1 -0.000024835 0.000040174 -0.000043729 18 1 0.000008042 -0.000021347 -0.000003680 19 6 0.000345284 -0.000130218 0.000191837 20 1 0.000055483 0.000008276 -0.000005555 21 1 0.000046900 -0.000026790 0.000046498 22 1 0.000010207 -0.000000489 0.000008970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547996 RMS 0.000130344 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 = 0.033128612 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.14832 # 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 2.365042 1.119736 0.656303 2 1 0 3.301564 1.463422 1.103077 3 6 0 1.512837 1.931841 0.024849 4 1 0 1.711475 3.005223 -0.076902 5 6 0 0.263183 1.466375 -0.596514 6 1 0 0.194628 1.620072 -1.683108 7 6 0 -0.714765 0.876063 0.099887 8 1 0 -0.677990 0.726758 1.185383 9 6 0 2.110612 -0.332937 0.831791 10 8 0 1.837972 -0.932171 1.843905 11 8 0 2.246072 -0.957860 -0.386645 12 6 0 -1.924044 0.354051 -0.567724 13 8 0 -2.138702 0.175500 -1.745449 14 8 0 -2.857042 0.051381 0.400038 15 6 0 -4.105821 -0.539827 -0.048025 16 1 0 -4.378872 -0.177155 -1.046076 17 1 0 -3.974389 -1.626095 -0.048718 18 1 0 -4.822899 -0.216023 0.713624 19 6 0 1.956615 -2.381334 -0.441860 20 1 0 2.163314 -2.866235 0.519338 21 1 0 0.902614 -2.486378 -0.717896 22 1 0 2.622353 -2.743424 -1.232181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093069 0.000000 3 C 1.335852 2.140452 0.000000 4 H 2.125982 2.509558 1.096339 0.000000 5 C 2.471340 3.481433 1.471185 2.176143 0.000000 6 H 3.230151 4.176172 2.179907 2.607560 1.099550 7 C 3.139138 4.181182 2.466275 3.232835 1.337843 8 H 3.113583 4.047999 2.756589 3.534729 2.146624 9 C 1.485190 2.172295 2.477439 3.482577 2.947978 10 O 2.428687 2.903410 3.408407 4.382758 3.766780 11 O 2.327725 3.032481 3.009540 4.010955 3.138919 12 C 4.525569 5.597254 3.827886 4.526214 2.453987 13 O 5.190733 6.274499 4.421813 5.061151 2.958963 14 O 5.336405 6.357401 4.772079 5.461136 3.568070 15 C 6.717313 7.759343 6.138711 6.812427 4.838790 16 H 7.075337 8.142447 6.348778 6.939680 4.944893 17 H 6.944424 7.988194 6.540181 7.333413 5.274511 18 H 7.311226 8.305366 6.725272 7.327988 5.514993 19 C 3.691919 4.356359 4.360990 5.404469 4.206721 20 H 3.993422 4.514675 4.867151 5.918925 4.860775 21 H 4.126885 4.967073 4.521581 5.587738 4.005979 22 H 4.307736 4.859250 4.966815 5.933912 4.867461 6 7 8 9 10 6 H 0.000000 7 C 2.135326 0.000000 8 H 3.128532 1.096333 0.000000 9 C 3.716175 3.159133 3.004044 0.000000 10 O 4.653422 3.581588 3.084763 1.207389 0.000000 11 O 3.540476 3.516610 3.722815 1.376032 2.267721 12 C 2.708442 1.476670 2.182875 4.325395 4.650063 13 O 2.745015 2.433855 3.320744 4.995733 5.470314 14 O 4.014097 2.315068 2.412710 5.001170 5.009519 15 C 5.082571 3.677755 3.856885 6.281793 6.249961 16 H 4.955071 3.980977 4.415087 6.757518 6.897187 17 H 5.530780 4.111937 4.233813 6.282897 6.152000 18 H 5.855864 4.294891 4.276876 6.935504 6.793939 19 C 4.544947 4.247399 4.387403 2.416988 2.709035 20 H 5.371539 4.739627 4.628847 2.553038 2.366628 21 H 4.277360 3.819776 4.055247 2.915149 3.138993 22 H 5.013709 5.100142 5.364611 3.214391 3.654886 11 12 13 14 15 11 O 0.000000 12 C 4.375359 0.000000 13 O 4.728330 1.210369 0.000000 14 O 5.261103 1.377918 2.265950 0.000000 15 C 6.374634 2.414386 2.694902 1.452493 0.000000 16 H 6.703300 2.556791 2.373151 2.111739 1.096446 17 H 6.265371 2.897285 3.081296 2.064890 1.094190 18 H 7.192445 3.220280 3.661317 2.008591 1.095061 19 C 1.453655 4.749494 5.000837 5.458772 6.348180 20 H 2.114130 5.315866 5.734871 5.807812 6.710896 21 H 2.061789 4.010060 4.170260 4.671724 5.414999 22 H 2.011158 5.541261 5.608138 6.363870 7.178189 16 17 18 19 20 16 H 0.000000 17 H 1.804925 0.000000 18 H 1.815273 1.813681 0.000000 19 C 6.735123 5.991808 7.210099 0.000000 20 H 7.244436 6.287450 7.474526 1.096245 0.000000 21 H 5.773587 4.997304 6.323390 1.094600 1.806765 22 H 7.459056 6.794558 8.099734 1.094954 1.814832 21 22 21 H 0.000000 22 H 1.813302 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4263763 0.4969875 0.4469802 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.9478001706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223450659767 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 -0.000013929 -0.000011414 -0.000042421 2 1 -0.000004454 0.000006587 -0.000007031 3 6 -0.000072625 -0.000087041 -0.000050308 4 1 -0.000010576 -0.000006900 -0.000006257 5 6 -0.000072233 -0.000110118 -0.000032018 6 1 -0.000006897 -0.000008738 -0.000002712 7 6 -0.000098527 -0.000078576 -0.000040743 8 1 -0.000008130 -0.000010544 -0.000004464 9 6 0.000140882 -0.000028443 0.000043220 10 8 0.000434603 -0.000004824 0.000106454 11 8 0.000124622 -0.000105795 0.000076493 12 6 -0.000169138 0.000080462 -0.000078728 13 8 -0.000368997 0.000528781 -0.000038366 14 8 -0.000111113 -0.000157981 -0.000068557 15 6 -0.000176577 0.000088969 -0.000079823 16 1 -0.000014253 0.000029713 0.000040913 17 1 -0.000023477 0.000041508 -0.000042664 18 1 0.000009517 -0.000023137 -0.000005296 19 6 0.000332230 -0.000125976 0.000184821 20 1 0.000053720 0.000009112 -0.000007879 21 1 0.000047416 -0.000025412 0.000046286 22 1 0.000007937 -0.000000233 0.000009081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528781 RMS 0.000125016 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 = 0.036318053 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.32551 # 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 2.364706 1.119461 0.655111 2 1 0 3.300730 1.465788 1.101102 3 6 0 1.510797 1.929497 0.023413 4 1 0 1.708052 3.003187 -0.078958 5 6 0 0.261225 1.463354 -0.597422 6 1 0 0.192440 1.617123 -1.684062 7 6 0 -0.717353 0.874053 0.098941 8 1 0 -0.680471 0.723568 1.184213 9 6 0 2.114504 -0.333586 0.832734 10 8 0 1.846742 -0.932445 1.846377 11 8 0 2.248755 -0.959775 -0.385201 12 6 0 -1.928418 0.356481 -0.568976 13 8 0 -2.146417 0.186222 -1.747319 14 8 0 -2.859277 0.048222 0.399109 15 6 0 -4.110367 -0.537262 -0.050049 16 1 0 -4.387021 -0.163817 -1.043114 17 1 0 -3.980201 -1.623605 -0.062772 18 1 0 -4.823947 -0.220692 0.717912 19 6 0 1.965882 -2.384705 -0.436899 20 1 0 2.182462 -2.867508 0.523173 21 1 0 0.910376 -2.495684 -0.704659 22 1 0 2.627480 -2.744022 -1.231961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093156 0.000000 3 C 1.335800 2.140163 0.000000 4 H 2.125671 2.508537 1.096448 0.000000 5 C 2.472192 3.481893 1.471107 2.175592 0.000000 6 H 3.230811 4.176303 2.179705 2.606648 1.099619 7 C 3.141439 4.183236 2.466642 3.232252 1.337839 8 H 3.116052 4.050649 2.757423 3.535153 2.146695 9 C 1.485091 2.171842 2.478105 3.482878 2.951099 10 O 2.428522 2.901902 3.409805 4.383532 3.771720 11 O 2.327856 3.033002 3.009890 4.011385 3.141157 12 C 4.528956 5.600331 3.827990 4.524277 2.453674 13 O 5.195463 6.278710 4.421506 5.057238 2.958052 14 O 5.338828 6.359871 4.772619 5.460848 3.568361 15 C 6.720756 7.762842 6.139038 6.810993 4.838688 16 H 7.079306 8.145844 6.348519 6.936095 4.944948 17 H 6.949648 7.994430 6.540874 7.332373 5.273032 18 H 7.312776 8.306710 6.725670 7.327716 5.515895 19 C 3.691981 4.355865 4.362491 5.405921 4.211791 20 H 3.993312 4.512425 4.869513 5.920531 4.868599 21 H 4.127145 4.966672 4.524690 5.591545 4.013338 22 H 4.307736 4.859933 4.966359 5.933394 4.868656 6 7 8 9 10 6 H 0.000000 7 C 2.135177 0.000000 8 H 3.128485 1.096276 0.000000 9 C 3.719390 3.164847 3.008819 0.000000 10 O 4.658435 3.590480 3.093161 1.207394 0.000000 11 O 3.543427 3.520670 3.725194 1.376046 2.267664 12 C 2.707522 1.476710 2.183071 4.334306 4.663378 13 O 2.742578 2.433930 3.321388 5.008226 5.487385 14 O 4.014228 2.315153 2.412400 5.007225 5.020249 15 C 5.081882 3.677846 3.857108 6.290454 6.264164 16 H 4.955201 3.980945 4.414402 6.768859 6.913736 17 H 5.526467 4.112253 4.237029 6.293768 6.170561 18 H 5.857575 4.294847 4.275215 6.940320 6.802802 19 C 4.551389 4.255159 4.392328 2.416847 2.708616 20 H 5.379962 4.752702 4.639955 2.553666 2.368131 21 H 4.288338 3.827584 4.057365 2.913447 3.135009 22 H 5.015316 5.103888 5.366993 3.215014 3.656163 11 12 13 14 15 11 O 0.000000 12 C 4.383501 0.000000 13 O 4.741964 1.210373 0.000000 14 O 5.265282 1.377937 2.265914 0.000000 15 C 6.381950 2.414325 2.694672 1.452502 0.000000 16 H 6.715647 2.557389 2.374602 2.111627 1.096438 17 H 6.272522 2.895997 3.078301 2.065142 1.094187 18 H 7.196265 3.220761 3.662255 2.008452 1.095069 19 C 1.453656 4.764150 5.023731 5.468108 6.362665 20 H 2.113997 5.337250 5.763645 5.825462 6.734859 21 H 2.062118 4.026414 4.198065 4.679748 5.428793 22 H 2.010963 5.550574 5.625124 6.368792 7.187857 16 17 18 19 20 16 H 0.000000 17 H 1.804869 0.000000 18 H 1.815310 1.813708 0.000000 19 C 6.757160 6.006260 7.219302 0.000000 20 H 7.274703 6.314194 7.492218 1.096241 0.000000 21 H 5.797807 5.009021 6.331016 1.094580 1.806662 22 H 7.476385 6.803219 8.105119 1.094963 1.814879 21 22 21 H 0.000000 22 H 1.813330 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4271525 0.4954067 0.4456939 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.7841406671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223500260899 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=1.66D-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=2.86D-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 -0.000013604 -0.000012433 -0.000040898 2 1 -0.000004362 0.000006112 -0.000006755 3 6 -0.000068594 -0.000084596 -0.000049250 4 1 -0.000009999 -0.000006747 -0.000006125 5 6 -0.000068373 -0.000106485 -0.000032107 6 1 -0.000006270 -0.000008958 -0.000002810 7 6 -0.000096396 -0.000069384 -0.000039608 8 1 -0.000008176 -0.000009077 -0.000004111 9 6 0.000133703 -0.000028007 0.000041108 10 8 0.000410784 -0.000003748 0.000100306 11 8 0.000121284 -0.000104367 0.000074456 12 6 -0.000163281 0.000080124 -0.000075741 13 8 -0.000352596 0.000509404 -0.000030846 14 8 -0.000106617 -0.000150646 -0.000068223 15 6 -0.000167800 0.000079382 -0.000076727 16 1 -0.000013067 0.000027090 0.000042980 17 1 -0.000022219 0.000043035 -0.000041547 18 1 0.000011064 -0.000024856 -0.000007099 19 6 0.000319001 -0.000121840 0.000177906 20 1 0.000051842 0.000009988 -0.000010282 21 1 0.000048052 -0.000024007 0.000046036 22 1 0.000005625 0.000000015 0.000009335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509404 RMS 0.000119750 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 = 0.000000020 at pt 15 Maximum DWI gradient std dev = 0.039955146 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.50271 # 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 2.364365 1.119145 0.653910 2 1 0 3.299885 1.468093 1.099129 3 6 0 1.508787 1.927124 0.021946 4 1 0 1.704679 3.001114 -0.081057 5 6 0 0.259297 1.460312 -0.598372 6 1 0 0.190368 1.613980 -1.685087 7 6 0 -0.719995 0.872209 0.097992 8 1 0 -0.683083 0.720729 1.183068 9 6 0 2.118353 -0.334254 0.833669 10 8 0 1.855381 -0.932702 1.848814 11 8 0 2.251481 -0.961736 -0.383741 12 6 0 -1.932806 0.358996 -0.570207 13 8 0 -2.154111 0.196995 -1.749102 14 8 0 -2.861515 0.045079 0.398152 15 6 0 -4.114823 -0.534847 -0.052062 16 1 0 -4.395253 -0.150428 -1.039856 17 1 0 -3.985729 -1.621099 -0.077172 18 1 0 -4.824860 -0.225988 0.722308 19 6 0 1.975171 -2.388078 -0.431927 20 1 0 2.201966 -2.868763 0.526841 21 1 0 0.918159 -2.504992 -0.691006 22 1 0 2.632285 -2.744609 -1.231960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093243 0.000000 3 C 1.335748 2.139874 0.000000 4 H 2.125363 2.507523 1.096557 0.000000 5 C 2.473038 3.482347 1.471031 2.175043 0.000000 6 H 3.231414 4.176390 2.179507 2.605800 1.099689 7 C 3.143771 4.185306 2.467002 3.231615 1.337835 8 H 3.118603 4.053348 2.758240 3.535474 2.146764 9 C 1.484993 2.171391 2.478769 3.483178 2.954200 10 O 2.428360 2.900420 3.411184 4.384292 3.776601 11 O 2.327989 3.033500 3.010264 4.011832 3.143434 12 C 4.532324 5.603376 3.828085 4.522317 2.453367 13 O 5.200139 6.282847 4.421174 5.053288 2.957142 14 O 5.341240 6.362325 4.773171 5.460577 3.568671 15 C 6.724133 7.766267 6.139362 6.809586 4.838599 16 H 7.083297 8.149233 6.348333 6.932581 4.945122 17 H 6.954647 8.000435 6.541362 7.331140 5.271337 18 H 7.314302 8.308031 6.726179 7.327650 5.516925 19 C 3.692036 4.355348 4.363999 5.407371 4.216875 20 H 3.993236 4.510129 4.871956 5.922187 4.876573 21 H 4.127309 4.966146 4.527780 5.595342 4.020736 22 H 4.307771 4.860713 4.965845 5.932821 4.869689 6 7 8 9 10 6 H 0.000000 7 C 2.135031 0.000000 8 H 3.128439 1.096220 0.000000 9 C 3.722483 3.170646 3.013820 0.000000 10 O 4.663294 3.599394 3.101749 1.207399 0.000000 11 O 3.546266 3.524924 3.727900 1.376061 2.267606 12 C 2.706624 1.476749 2.183261 4.343196 4.676590 13 O 2.740169 2.434001 3.322023 5.020645 5.504292 14 O 4.014389 2.315242 2.412086 5.013248 5.030863 15 C 5.081230 3.677932 3.857312 6.298988 6.278133 16 H 4.955540 3.980956 4.413673 6.780188 6.930136 17 H 5.521858 4.112455 4.240263 6.304397 6.188851 18 H 5.859483 4.294848 4.273510 6.944950 6.811320 19 C 4.557675 4.263122 4.397636 2.416698 2.708182 20 H 5.388334 4.766198 4.651730 2.554383 2.369824 21 H 4.299280 3.835565 4.059729 2.911564 3.130681 22 H 5.016531 5.107634 5.369599 3.215705 3.657561 11 12 13 14 15 11 O 0.000000 12 C 4.391737 0.000000 13 O 4.755639 1.210377 0.000000 14 O 5.269512 1.377955 2.265876 0.000000 15 C 6.389215 2.414255 2.694425 1.452511 0.000000 16 H 6.728133 2.558071 2.376226 2.111503 1.096429 17 H 6.279453 2.894538 3.075002 2.065416 1.094184 18 H 7.199949 3.221300 3.663288 2.008302 1.095078 19 C 1.453657 4.778893 5.046634 5.477482 6.377052 20 H 2.113850 5.358944 5.792598 5.843447 6.759003 21 H 2.062473 4.042898 4.226008 4.687757 5.442484 22 H 2.010752 5.559706 5.641812 6.373496 7.197129 16 17 18 19 20 16 H 0.000000 17 H 1.804811 0.000000 18 H 1.815350 1.813737 0.000000 19 C 6.779303 6.020502 7.228230 0.000000 20 H 7.305284 6.341062 7.509910 1.096235 0.000000 21 H 5.822200 5.020576 6.338264 1.094561 1.806554 22 H 7.493528 6.811308 8.109970 1.094973 1.814929 21 22 21 H 0.000000 22 H 1.813360 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4279271 0.4938408 0.4444134 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.6211284293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223547799458 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=2.83D-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=2.06D-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 -0.000013188 -0.000013312 -0.000039477 2 1 -0.000004254 0.000005651 -0.000006500 3 6 -0.000064640 -0.000082029 -0.000048130 4 1 -0.000009432 -0.000006582 -0.000005989 5 6 -0.000064681 -0.000102739 -0.000031974 6 1 -0.000005690 -0.000009118 -0.000002859 7 6 -0.000094019 -0.000060744 -0.000038371 8 1 -0.000008173 -0.000007709 -0.000003780 9 6 0.000126669 -0.000027488 0.000038980 10 8 0.000387426 -0.000002660 0.000094313 11 8 0.000117799 -0.000102805 0.000072322 12 6 -0.000157355 0.000079522 -0.000072732 13 8 -0.000336324 0.000489880 -0.000023673 14 8 -0.000102087 -0.000143485 -0.000067751 15 6 -0.000159392 0.000070199 -0.000073844 16 1 -0.000011840 0.000024380 0.000045128 17 1 -0.000021065 0.000044769 -0.000040368 18 1 0.000012690 -0.000026498 -0.000009100 19 6 0.000305624 -0.000117814 0.000171086 20 1 0.000049841 0.000010901 -0.000012764 21 1 0.000048812 -0.000022575 0.000045743 22 1 0.000003280 0.000000258 0.000009740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489880 RMS 0.000114551 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 = 0.044105606 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 22.67990 # 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 2.364021 1.118791 0.652697 2 1 0 3.299033 1.470336 1.097150 3 6 0 1.506807 1.924724 0.020449 4 1 0 1.701359 2.999006 -0.083198 5 6 0 0.257399 1.457253 -0.599360 6 1 0 0.188408 1.610652 -1.686179 7 6 0 -0.722688 0.870532 0.097043 8 1 0 -0.685820 0.718236 1.181950 9 6 0 2.122159 -0.334941 0.834593 10 8 0 1.863884 -0.932938 1.851213 11 8 0 2.254247 -0.963744 -0.382267 12 6 0 -1.937203 0.361593 -0.571413 13 8 0 -2.161779 0.207813 -1.750795 14 8 0 -2.863753 0.041951 0.397166 15 6 0 -4.119187 -0.532582 -0.054069 16 1 0 -4.403572 -0.136985 -1.036291 17 1 0 -3.990971 -1.618566 -0.091940 18 1 0 -4.825629 -0.231929 0.726803 19 6 0 1.984475 -2.391452 -0.426944 20 1 0 2.221826 -2.869996 0.530330 21 1 0 0.925964 -2.514297 -0.676922 22 1 0 2.636744 -2.745194 -1.232177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093330 0.000000 3 C 1.335696 2.139586 0.000000 4 H 2.125059 2.506516 1.096665 0.000000 5 C 2.473875 3.482794 1.470956 2.174499 0.000000 6 H 3.231960 4.176434 2.179311 2.605014 1.099758 7 C 3.146133 4.187388 2.467354 3.230927 1.337830 8 H 3.121231 4.056094 2.759042 3.535694 2.146829 9 C 1.484897 2.170943 2.479431 3.483478 2.957281 10 O 2.428202 2.898964 3.412541 4.385037 3.781417 11 O 2.328122 3.033974 3.010664 4.012296 3.145752 12 C 4.535672 5.606388 3.828170 4.520336 2.453066 13 O 5.204760 6.286909 4.420816 5.049304 2.956235 14 O 5.343641 6.364762 4.773735 5.460327 3.568997 15 C 6.727446 7.769619 6.139684 6.808209 4.838522 16 H 7.087311 8.152618 6.348223 6.929142 4.945418 17 H 6.959420 8.006211 6.541644 7.329711 5.269420 18 H 7.315805 8.309332 6.726800 7.327797 5.518082 19 C 3.692084 4.354806 4.365513 5.408822 4.221972 20 H 3.993195 4.507786 4.874482 5.923891 4.884696 21 H 4.127374 4.965489 4.530851 5.599130 4.028176 22 H 4.307842 4.861593 4.965276 5.932195 4.870554 6 7 8 9 10 6 H 0.000000 7 C 2.134890 0.000000 8 H 3.128394 1.096165 0.000000 9 C 3.725456 3.176523 3.019037 0.000000 10 O 4.667999 3.608319 3.110511 1.207403 0.000000 11 O 3.548999 3.529369 3.730929 1.376077 2.267546 12 C 2.705748 1.476787 2.183447 4.352061 4.689690 13 O 2.737793 2.434068 3.322647 5.032985 5.521027 14 O 4.014578 2.315336 2.411771 5.019234 5.041350 15 C 5.080611 3.678012 3.857499 6.307391 6.291861 16 H 4.956095 3.981011 4.412900 6.791507 6.946382 17 H 5.516943 4.112542 4.243521 6.314786 6.206872 18 H 5.861583 4.294898 4.271767 6.949388 6.819479 19 C 4.563810 4.271280 4.403314 2.416541 2.707731 20 H 5.396657 4.780110 4.664164 2.555193 2.371718 21 H 4.310196 3.843715 4.062330 2.909493 3.125997 22 H 5.017356 5.111368 5.372410 3.216466 3.659081 11 12 13 14 15 11 O 0.000000 12 C 4.400062 0.000000 13 O 4.769350 1.210382 0.000000 14 O 5.273791 1.377974 2.265837 0.000000 15 C 6.396427 2.414176 2.694162 1.452520 0.000000 16 H 6.740760 2.558841 2.378033 2.111365 1.096418 17 H 6.286162 2.892903 3.071385 2.065711 1.094182 18 H 7.203488 3.221900 3.664419 2.008140 1.095087 19 C 1.453659 4.793713 5.069535 5.486886 6.391331 20 H 2.113689 5.380941 5.821721 5.861765 6.783323 21 H 2.062855 4.059507 4.254086 4.695746 5.456069 22 H 2.010526 5.568637 5.658183 6.377962 7.205982 16 17 18 19 20 16 H 0.000000 17 H 1.804749 0.000000 18 H 1.815392 1.813768 0.000000 19 C 6.801549 6.034528 7.236863 0.000000 20 H 7.336181 6.368057 7.527591 1.096227 0.000000 21 H 5.846770 5.031977 6.345114 1.094543 1.806443 22 H 7.510471 6.818800 8.114253 1.094983 1.814983 21 22 21 H 0.000000 22 H 1.813391 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4286994 0.4922906 0.4431392 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.4588533392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223593298798 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 -0.000012692 -0.000014059 -0.000038138 2 1 -0.000004131 0.000005207 -0.000006263 3 6 -0.000060766 -0.000079346 -0.000046952 4 1 -0.000008875 -0.000006406 -0.000005845 5 6 -0.000061150 -0.000098889 -0.000031637 6 1 -0.000005156 -0.000009217 -0.000002864 7 6 -0.000091402 -0.000052643 -0.000037048 8 1 -0.000008123 -0.000006443 -0.000003474 9 6 0.000119788 -0.000026885 0.000036790 10 8 0.000364532 -0.000001583 0.000088503 11 8 0.000114159 -0.000101104 0.000070122 12 6 -0.000151386 0.000078633 -0.000069704 13 8 -0.000320193 0.000470234 -0.000016855 14 8 -0.000097517 -0.000136503 -0.000067155 15 6 -0.000151354 0.000061424 -0.000071154 16 1 -0.000010564 0.000021571 0.000047367 17 1 -0.000020019 0.000046724 -0.000039111 18 1 0.000014405 -0.000028057 -0.000011311 19 6 0.000292125 -0.000113893 0.000164351 20 1 0.000047711 0.000011851 -0.000015328 21 1 0.000049707 -0.000021117 0.000045398 22 1 0.000000903 0.000000500 0.000010308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470234 RMS 0.000109421 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 = 0.048851347 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17720 NET REACTION COORDINATE UP TO THIS POINT = 22.85710 # 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 2.363676 1.118397 0.651470 2 1 0 3.298181 1.472514 1.095161 3 6 0 1.504859 1.922300 0.018921 4 1 0 1.698094 2.996866 -0.085383 5 6 0 0.255530 1.454180 -0.600384 6 1 0 0.186554 1.607146 -1.687334 7 6 0 -0.725428 0.869019 0.096097 8 1 0 -0.688674 0.716085 1.180863 9 6 0 2.125920 -0.335646 0.835504 10 8 0 1.872245 -0.933153 1.853574 11 8 0 2.257054 -0.965798 -0.380781 12 6 0 -1.941607 0.364271 -0.572594 13 8 0 -2.169420 0.218674 -1.752399 14 8 0 -2.865989 0.038837 0.396154 15 6 0 -4.123456 -0.530469 -0.056073 16 1 0 -4.411985 -0.123482 -1.032402 17 1 0 -3.995926 -1.615993 -0.107095 18 1 0 -4.826247 -0.238538 0.731390 19 6 0 1.993786 -2.394827 -0.421949 20 1 0 2.242043 -2.871202 0.533629 21 1 0 0.933790 -2.523594 -0.662392 22 1 0 2.640832 -2.745782 -1.232611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093416 0.000000 3 C 1.335644 2.139299 0.000000 4 H 2.124758 2.505516 1.096773 0.000000 5 C 2.474705 3.483235 1.470883 2.173958 0.000000 6 H 3.232451 4.176437 2.179119 2.604289 1.099826 7 C 3.148522 4.189482 2.467699 3.230189 1.337825 8 H 3.123933 4.058884 2.759828 3.535817 2.146892 9 C 1.484802 2.170497 2.480089 3.483777 2.960339 10 O 2.428048 2.897536 3.413874 4.385764 3.786163 11 O 2.328257 3.034422 3.011091 4.012780 3.148113 12 C 4.538998 5.609366 3.828247 4.518335 2.452771 13 O 5.209323 6.290895 4.420435 5.045290 2.955334 14 O 5.346030 6.367184 4.774312 5.460098 3.569338 15 C 6.730696 7.772900 6.140003 6.806864 4.838453 16 H 7.091352 8.156002 6.348192 6.925783 4.945842 17 H 6.963968 8.011759 6.541715 7.328083 5.267275 18 H 7.317284 8.310616 6.727536 7.328163 5.519363 19 C 3.692125 4.354238 4.367036 5.410274 4.227083 20 H 3.993192 4.505398 4.877091 5.925645 4.892969 21 H 4.127336 4.964697 4.533904 5.602908 4.035662 22 H 4.307953 4.862576 4.964651 5.931517 4.871249 6 7 8 9 10 6 H 0.000000 7 C 2.134752 0.000000 8 H 3.128349 1.096110 0.000000 9 C 3.728310 3.182471 3.024459 0.000000 10 O 4.672548 3.617244 3.119428 1.207407 0.000000 11 O 3.551632 3.534001 3.734271 1.376095 2.267485 12 C 2.704894 1.476824 2.183627 4.360894 4.702666 13 O 2.735453 2.434132 3.323259 5.045241 5.537580 14 O 4.014790 2.315436 2.411459 5.025179 5.051702 15 C 5.080020 3.678087 3.857672 6.315660 6.305342 16 H 4.956871 3.981114 4.412080 6.802814 6.962468 17 H 5.511708 4.112509 4.246804 6.324933 6.224622 18 H 5.863868 4.294997 4.269993 6.953624 6.827267 19 C 4.569800 4.279624 4.409351 2.416376 2.707262 20 H 5.404934 4.794431 4.677247 2.556102 2.373824 21 H 4.321097 3.852030 4.065157 2.907230 3.120943 22 H 5.017792 5.115072 5.375406 3.217296 3.660722 11 12 13 14 15 11 O 0.000000 12 C 4.408472 0.000000 13 O 4.783093 1.210387 0.000000 14 O 5.278115 1.377993 2.265796 0.000000 15 C 6.403582 2.414088 2.693881 1.452530 0.000000 16 H 6.753531 2.559705 2.380034 2.111213 1.096405 17 H 6.292648 2.891083 3.067434 2.066030 1.094180 18 H 7.206870 3.222561 3.665648 2.007966 1.095096 19 C 1.453660 4.808600 5.092423 5.496311 6.405494 20 H 2.113512 5.403234 5.851005 5.880410 6.807816 21 H 2.063264 4.076241 4.282296 4.703711 5.469544 22 H 2.010284 5.577347 5.674214 6.382168 7.214392 16 17 18 19 20 16 H 0.000000 17 H 1.804685 0.000000 18 H 1.815437 1.813801 0.000000 19 C 6.823896 6.048336 7.245179 0.000000 20 H 7.367394 6.395180 7.545246 1.096218 0.000000 21 H 5.871521 5.043233 6.351546 1.094525 1.806329 22 H 7.527202 6.825670 8.117933 1.094994 1.815039 21 22 21 H 0.000000 22 H 1.813425 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294692 0.4907569 0.4418721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.2974112709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223636782177 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=4.12D-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=4.03D-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 -0.000012128 -0.000014657 -0.000036875 2 1 -0.000003995 0.000004779 -0.000006041 3 6 -0.000056977 -0.000076554 -0.000045713 4 1 -0.000008330 -0.000006219 -0.000005695 5 6 -0.000057770 -0.000094944 -0.000031113 6 1 -0.000004665 -0.000009259 -0.000002827 7 6 -0.000088569 -0.000045099 -0.000035663 8 1 -0.000008029 -0.000005276 -0.000003193 9 6 0.000113039 -0.000026221 0.000034586 10 8 0.000342121 -0.000000513 0.000082858 11 8 0.000110368 -0.000099264 0.000067849 12 6 -0.000145351 0.000077490 -0.000066691 13 8 -0.000304217 0.000450487 -0.000010381 14 8 -0.000092918 -0.000129717 -0.000066428 15 6 -0.000143699 0.000053064 -0.000068632 16 1 -0.000009233 0.000018646 0.000049703 17 1 -0.000019083 0.000048917 -0.000037759 18 1 0.000016214 -0.000029526 -0.000013746 19 6 0.000278532 -0.000110089 0.000157696 20 1 0.000045443 0.000012836 -0.000017974 21 1 0.000050745 -0.000019627 0.000044992 22 1 -0.000001497 0.000000742 0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450487 RMS 0.000104366 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 = 0.054284924 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.03429 # 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 2.363333 1.117966 0.650224 2 1 0 3.297331 1.474627 1.093155 3 6 0 1.502945 1.919853 0.017363 4 1 0 1.694887 2.994694 -0.087611 5 6 0 0.253690 1.451098 -0.601440 6 1 0 0.184803 1.603472 -1.688548 7 6 0 -0.728211 0.867669 0.095155 8 1 0 -0.691639 0.714268 1.179808 9 6 0 2.129634 -0.336367 0.836401 10 8 0 1.880457 -0.933343 1.855896 11 8 0 2.259899 -0.967899 -0.379284 12 6 0 -1.946015 0.367027 -0.573748 13 8 0 -2.177030 0.229572 -1.753911 14 8 0 -2.868220 0.035735 0.395117 15 6 0 -4.127630 -0.528508 -0.058078 16 1 0 -4.420494 -0.109914 -1.028172 17 1 0 -4.000593 -1.613367 -0.122658 18 1 0 -4.826704 -0.245834 0.736057 19 6 0 2.003098 -2.398202 -0.416939 20 1 0 2.262614 -2.872377 0.536727 21 1 0 0.941639 -2.532879 -0.647402 22 1 0 2.644527 -2.746381 -1.233259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093502 0.000000 3 C 1.335592 2.139013 0.000000 4 H 2.124460 2.504524 1.096880 0.000000 5 C 2.475527 3.483670 1.470812 2.173422 0.000000 6 H 3.232888 4.176398 2.178928 2.603623 1.099894 7 C 3.150936 4.191586 2.468036 3.229404 1.337820 8 H 3.126705 4.061716 2.760600 3.535845 2.146953 9 C 1.484709 2.170055 2.480744 3.484074 2.963373 10 O 2.427897 2.896140 3.415179 4.386472 3.790835 11 O 2.328393 3.034843 3.011548 4.013285 3.150520 12 C 4.542300 5.612309 3.828316 4.516318 2.452483 13 O 5.213828 6.294805 4.420031 5.041249 2.954439 14 O 5.348407 6.369591 4.774902 5.459892 3.569691 15 C 6.733882 7.776113 6.140321 6.805552 4.838393 16 H 7.095422 8.159388 6.348246 6.922509 4.946398 17 H 6.968291 8.017082 6.541574 7.326251 5.264893 18 H 7.318739 8.311886 6.728386 7.328752 5.520767 19 C 3.692160 4.353645 4.368567 5.411727 4.232208 20 H 3.993226 4.502965 4.879785 5.927448 4.901391 21 H 4.127192 4.963761 4.536938 5.606676 4.043199 22 H 4.308103 4.863667 4.963971 5.930790 4.871768 6 7 8 9 10 6 H 0.000000 7 C 2.134618 0.000000 8 H 3.128306 1.096057 0.000000 9 C 3.731047 3.188483 3.030073 0.000000 10 O 4.676939 3.626155 3.128481 1.207410 0.000000 11 O 3.554173 3.538814 3.737918 1.376114 2.267421 12 C 2.704063 1.476861 2.183802 4.369690 4.715508 13 O 2.733153 2.434191 3.323857 5.057406 5.553942 14 O 4.015022 2.315541 2.411152 5.031077 5.061909 15 C 5.079453 3.678157 3.857835 6.323793 6.318568 16 H 4.957877 3.981267 4.411215 6.814110 6.978386 17 H 5.506142 4.112355 4.250115 6.334840 6.242104 18 H 5.866330 4.295146 4.268193 6.957650 6.834670 19 C 4.575651 4.288147 4.415731 2.416203 2.706775 20 H 5.413166 4.809154 4.690968 2.557114 2.376153 21 H 4.331995 3.860507 4.068201 2.904767 3.115509 22 H 5.017843 5.118730 5.378567 3.218194 3.662483 11 12 13 14 15 11 O 0.000000 12 C 4.416962 0.000000 13 O 4.796861 1.210391 0.000000 14 O 5.282479 1.378012 2.265754 0.000000 15 C 6.410676 2.413990 2.693581 1.452539 0.000000 16 H 6.766450 2.560668 2.382243 2.111047 1.096392 17 H 6.298909 2.889072 3.063135 2.066373 1.094179 18 H 7.210084 3.223284 3.666978 2.007780 1.095107 19 C 1.453662 4.823544 5.115287 5.505745 6.419531 20 H 2.113319 5.425813 5.880437 5.899375 6.832476 21 H 2.063701 4.093095 4.310637 4.711651 5.482909 22 H 2.010028 5.585815 5.689884 6.386091 7.222335 16 17 18 19 20 16 H 0.000000 17 H 1.804618 0.000000 18 H 1.815485 1.813835 0.000000 19 C 6.846343 6.061921 7.253157 0.000000 20 H 7.398922 6.422434 7.562862 1.096206 0.000000 21 H 5.896458 5.054356 6.357540 1.094508 1.806210 22 H 7.543708 6.831894 8.120974 1.095005 1.815098 21 22 21 H 0.000000 22 H 1.813460 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4302358 0.4892407 0.4406125 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 409.1369041057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223678272533 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=1.68D-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 -0.000011514 -0.000015160 -0.000035662 2 1 -0.000003850 0.000004366 -0.000005833 3 6 -0.000053279 -0.000073647 -0.000044423 4 1 -0.000007793 -0.000006020 -0.000005541 5 6 -0.000054547 -0.000090894 -0.000030404 6 1 -0.000004221 -0.000009242 -0.000002751 7 6 -0.000085482 -0.000038107 -0.000034225 8 1 -0.000007889 -0.000004212 -0.000002935 9 6 0.000106442 -0.000025449 0.000032381 10 8 0.000320192 0.000000534 0.000077378 11 8 0.000106430 -0.000097293 0.000065510 12 6 -0.000139300 0.000076072 -0.000063695 13 8 -0.000288414 0.000430653 -0.000004274 14 8 -0.000088288 -0.000123107 -0.000065596 15 6 -0.000136419 0.000045112 -0.000066253 16 1 -0.000007839 0.000015596 0.000052142 17 1 -0.000018270 0.000051354 -0.000036299 18 1 0.000018127 -0.000030894 -0.000016413 19 6 0.000264864 -0.000106396 0.000151116 20 1 0.000043034 0.000013854 -0.000020704 21 1 0.000051933 -0.000018109 0.000044517 22 1 -0.000003916 0.000000989 0.000011964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430653 RMS 0.000099391 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 = 0.060515063 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.21148 # 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 2.362993 1.117497 0.648958 2 1 0 3.296489 1.476673 1.091126 3 6 0 1.501066 1.917387 0.015775 4 1 0 1.691742 2.992495 -0.089884 5 6 0 0.251876 1.448009 -0.602525 6 1 0 0.183146 1.599641 -1.689815 7 6 0 -0.731035 0.866478 0.094222 8 1 0 -0.694704 0.712776 1.178787 9 6 0 2.133299 -0.337104 0.837282 10 8 0 1.888514 -0.933508 1.858178 11 8 0 2.262782 -0.970045 -0.377776 12 6 0 -1.950422 0.369859 -0.574871 13 8 0 -2.184606 0.240503 -1.755331 14 8 0 -2.870442 0.032645 0.394055 15 6 0 -4.131707 -0.526699 -0.060085 16 1 0 -4.429106 -0.096274 -1.023583 17 1 0 -4.004973 -1.610670 -0.138651 18 1 0 -4.826989 -0.253838 0.740796 19 6 0 2.012405 -2.401577 -0.411914 20 1 0 2.283538 -2.873517 0.539609 21 1 0 0.949511 -2.542147 -0.631936 22 1 0 2.647800 -2.746996 -1.234119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093587 0.000000 3 C 1.335540 2.138727 0.000000 4 H 2.124167 2.503540 1.096986 0.000000 5 C 2.476341 3.484098 1.470743 2.172890 0.000000 6 H 3.233273 4.176320 2.178740 2.603014 1.099961 7 C 3.153372 4.193698 2.468367 3.228574 1.337815 8 H 3.129542 4.064584 2.761357 3.535785 2.147011 9 C 1.484617 2.169616 2.481395 3.484370 2.966382 10 O 2.427749 2.894777 3.416456 4.387159 3.795427 11 O 2.328531 3.035235 3.012036 4.013813 3.152973 12 C 4.545578 5.615217 3.828378 4.514288 2.452202 13 O 5.218274 6.298637 4.419607 5.037186 2.953553 14 O 5.350769 6.371983 4.775503 5.459710 3.570056 15 C 6.737006 7.779259 6.140638 6.804276 4.838338 16 H 7.099525 8.162780 6.348388 6.919326 4.947090 17 H 6.972389 8.022180 6.541215 7.324211 5.262268 18 H 7.320167 8.313140 6.729350 7.329568 5.522289 19 C 3.692187 4.353025 4.370108 5.413182 4.237347 20 H 3.993302 4.500488 4.882564 5.929299 4.909960 21 H 4.126938 4.962677 4.539955 5.610436 4.050791 22 H 4.308295 4.864868 4.963236 5.930015 4.872108 6 7 8 9 10 6 H 0.000000 7 C 2.134488 0.000000 8 H 3.128262 1.096005 0.000000 9 C 3.733670 3.194550 3.035865 0.000000 10 O 4.681172 3.635041 3.137649 1.207413 0.000000 11 O 3.556630 3.543803 3.741858 1.376135 2.267356 12 C 2.703253 1.476896 2.183973 4.378441 4.728205 13 O 2.730896 2.434247 3.324439 5.069474 5.570103 14 O 4.015270 2.315652 2.410854 5.036922 5.071959 15 C 5.078907 3.678223 3.857990 6.331785 6.331531 16 H 4.959119 3.981471 4.410301 6.825392 6.994128 17 H 5.500231 4.112075 4.253459 6.344508 6.259317 18 H 5.868962 4.295348 4.266375 6.961455 6.841672 19 C 4.581371 4.296838 4.422439 2.416021 2.706269 20 H 5.421358 4.824270 4.705313 2.558237 2.378719 21 H 4.342906 3.869143 4.071447 2.902097 3.109680 22 H 5.017513 5.122325 5.381866 3.219161 3.664363 11 12 13 14 15 11 O 0.000000 12 C 4.425526 0.000000 13 O 4.810649 1.210396 0.000000 14 O 5.286880 1.378031 2.265709 0.000000 15 C 6.417707 2.413881 2.693262 1.452549 0.000000 16 H 6.779522 2.561737 2.384671 2.110865 1.096376 17 H 6.304945 2.886860 3.058469 2.066741 1.094178 18 H 7.213114 3.224068 3.668407 2.007580 1.095117 19 C 1.453664 4.838534 5.138118 5.515181 6.433432 20 H 2.113110 5.448667 5.910007 5.918655 6.857299 21 H 2.064167 4.110067 4.339107 4.719561 5.496164 22 H 2.009756 5.594019 5.705170 6.389707 7.229785 16 17 18 19 20 16 H 0.000000 17 H 1.804547 0.000000 18 H 1.815536 1.813872 0.000000 19 C 6.868888 6.075281 7.260774 0.000000 20 H 7.430763 6.449820 7.580422 1.096192 0.000000 21 H 5.921588 5.065361 6.363074 1.094492 1.806087 22 H 7.559977 6.837446 8.123337 1.095017 1.815160 21 22 21 H 0.000000 22 H 1.813498 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4309985 0.4877428 0.4393614 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.9774409670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000104 -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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223717792639 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 -0.000010853 -0.000015498 -0.000034500 2 1 -0.000003692 0.000003972 -0.000005635 3 6 -0.000049671 -0.000070651 -0.000043068 4 1 -0.000007270 -0.000005812 -0.000005379 5 6 -0.000051453 -0.000086765 -0.000029551 6 1 -0.000003814 -0.000009168 -0.000002641 7 6 -0.000082222 -0.000031674 -0.000032760 8 1 -0.000007709 -0.000003246 -0.000002706 9 6 0.000099971 -0.000024643 0.000030155 10 8 0.000298756 0.000001555 0.000072076 11 8 0.000102337 -0.000095177 0.000063126 12 6 -0.000133189 0.000074400 -0.000060701 13 8 -0.000272796 0.000410772 0.000001466 14 8 -0.000083627 -0.000116713 -0.000064656 15 6 -0.000129537 0.000037586 -0.000064000 16 1 -0.000006373 0.000012391 0.000054702 17 1 -0.000017572 0.000054067 -0.000034704 18 1 0.000020151 -0.000032157 -0.000019342 19 6 0.000251153 -0.000102834 0.000144602 20 1 0.000040469 0.000014905 -0.000023521 21 1 0.000053287 -0.000016555 0.000043962 22 1 -0.000006348 0.000001246 0.000013075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410772 RMS 0.000094505 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 = 0.067680755 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.38868 # 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 2.362659 1.116992 0.647669 2 1 0 3.295659 1.478651 1.089068 3 6 0 1.499222 1.914905 0.014155 4 1 0 1.688661 2.990270 -0.092202 5 6 0 0.250090 1.444920 -0.603637 6 1 0 0.181579 1.595664 -1.691131 7 6 0 -0.733893 0.865444 0.093298 8 1 0 -0.697862 0.711599 1.177801 9 6 0 2.136913 -0.337855 0.838145 10 8 0 1.896408 -0.933645 1.860418 11 8 0 2.265700 -0.972237 -0.376260 12 6 0 -1.954827 0.372764 -0.575963 13 8 0 -2.192146 0.251463 -1.756657 14 8 0 -2.872651 0.029563 0.392971 15 6 0 -4.135683 -0.525043 -0.062099 16 1 0 -4.437826 -0.082560 -1.018614 17 1 0 -4.009065 -1.607885 -0.155092 18 1 0 -4.827092 -0.262573 0.745595 19 6 0 2.021697 -2.404951 -0.406874 20 1 0 2.304811 -2.874619 0.542263 21 1 0 0.957410 -2.551393 -0.615980 22 1 0 2.650629 -2.747636 -1.235186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093672 0.000000 3 C 1.335488 2.138443 0.000000 4 H 2.123877 2.502565 1.097091 0.000000 5 C 2.477146 3.484519 1.470675 2.172363 0.000000 6 H 3.233608 4.176205 2.178555 2.602460 1.100028 7 C 3.155826 4.195815 2.468691 3.227702 1.337809 8 H 3.132439 4.067487 2.762100 3.535639 2.147067 9 C 1.484527 2.169181 2.482042 3.484664 2.969363 10 O 2.427604 2.893450 3.417701 4.387823 3.799934 11 O 2.328671 3.035597 3.012557 4.014365 3.155476 12 C 4.548828 5.618088 3.828432 4.512246 2.451926 13 O 5.222659 6.302391 4.419164 5.033104 2.952678 14 O 5.353116 6.374359 4.776117 5.459555 3.570431 15 C 6.740067 7.782339 6.140954 6.803037 4.838287 16 H 7.103663 8.166179 6.348624 6.916239 4.947925 17 H 6.976264 8.027056 6.540636 7.321958 5.259393 18 H 7.321565 8.314380 6.730429 7.330616 5.523925 19 C 3.692208 4.352377 4.371659 5.414642 4.242501 20 H 3.993422 4.497970 4.885428 5.931198 4.918677 21 H 4.126571 4.961436 4.542956 5.614188 4.058444 22 H 4.308529 4.866182 4.962447 5.929196 4.872265 6 7 8 9 10 6 H 0.000000 7 C 2.134361 0.000000 8 H 3.128220 1.095953 0.000000 9 C 3.736182 3.200664 3.041820 0.000000 10 O 4.685247 3.643888 3.146909 1.207415 0.000000 11 O 3.559011 3.548960 3.746080 1.376156 2.267288 12 C 2.702465 1.476931 2.184138 4.387141 4.740745 13 O 2.728688 2.434298 3.325004 5.081440 5.586053 14 O 4.015529 2.315769 2.410568 5.042708 5.081840 15 C 5.078375 3.678285 3.858140 6.339632 6.344222 16 H 4.960607 3.981731 4.409338 6.836660 7.009686 17 H 5.493964 4.111668 4.256839 6.353939 6.276265 18 H 5.871752 4.295602 4.264546 6.965027 6.848257 19 C 4.586967 4.305686 4.429456 2.415830 2.705744 20 H 5.429511 4.839769 4.720267 2.559474 2.381534 21 H 4.353842 3.877932 4.074886 2.899217 3.103446 22 H 5.016806 5.125838 5.385278 3.220195 3.666358 11 12 13 14 15 11 O 0.000000 12 C 4.434157 0.000000 13 O 4.824451 1.210402 0.000000 14 O 5.291311 1.378050 2.265662 0.000000 15 C 6.424670 2.413762 2.692922 1.452558 0.000000 16 H 6.792747 2.562918 2.387333 2.110667 1.096359 17 H 6.310756 2.884440 3.053421 2.067135 1.094178 18 H 7.215947 3.224915 3.669938 2.007368 1.095129 19 C 1.453666 4.853558 5.160903 5.524604 6.447189 20 H 2.112882 5.471785 5.939701 5.938239 6.882276 21 H 2.064661 4.127156 4.367705 4.727440 5.509308 22 H 2.009469 5.601937 5.720052 6.392993 7.236718 16 17 18 19 20 16 H 0.000000 17 H 1.804473 0.000000 18 H 1.815590 1.813910 0.000000 19 C 6.891529 6.088415 7.268004 0.000000 20 H 7.462914 6.477342 7.597906 1.096176 0.000000 21 H 5.946917 5.076268 6.368128 1.094476 1.805961 22 H 7.575997 6.842307 8.124983 1.095030 1.815225 21 22 21 H 0.000000 22 H 1.813538 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4317567 0.4862645 0.4381194 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.8191378386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223755365046 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=4.11D-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=2.68D-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 -0.000010158 -0.000015723 -0.000033368 2 1 -0.000003528 0.000003593 -0.000005445 3 6 -0.000046158 -0.000067560 -0.000041660 4 1 -0.000006758 -0.000005594 -0.000005211 5 6 -0.000048490 -0.000082557 -0.000028556 6 1 -0.000003448 -0.000009039 -0.000002500 7 6 -0.000078754 -0.000025791 -0.000031279 8 1 -0.000007488 -0.000002378 -0.000002501 9 6 0.000093637 -0.000023759 0.000027931 10 8 0.000277822 0.000002536 0.000066950 11 8 0.000098096 -0.000092926 0.000060700 12 6 -0.000127062 0.000072475 -0.000057751 13 8 -0.000257375 0.000390861 0.000006851 14 8 -0.000078944 -0.000110521 -0.000063623 15 6 -0.000123046 0.000030471 -0.000061848 16 1 -0.000004825 0.000009021 0.000057375 17 1 -0.000017001 0.000057050 -0.000032958 18 1 0.000022290 -0.000033297 -0.000022536 19 6 0.000237423 -0.000099390 0.000138146 20 1 0.000037746 0.000015982 -0.000026413 21 1 0.000054801 -0.000014966 0.000043313 22 1 -0.000008779 0.000001512 0.000014382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390861 RMS 0.000089713 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 = 0.075909878 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.56587 # 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 2.362332 1.116452 0.646354 2 1 0 3.294844 1.480559 1.086977 3 6 0 1.497417 1.912409 0.012506 4 1 0 1.685648 2.988022 -0.094565 5 6 0 0.248331 1.441834 -0.604773 6 1 0 0.180096 1.591554 -1.692492 7 6 0 -0.736781 0.864564 0.092387 8 1 0 -0.701102 0.710727 1.176852 9 6 0 2.140473 -0.338618 0.838988 10 8 0 1.904132 -0.933751 1.862616 11 8 0 2.268651 -0.974474 -0.374737 12 6 0 -1.959223 0.375738 -0.577021 13 8 0 -2.199646 0.262448 -1.757889 14 8 0 -2.874842 0.026489 0.391865 15 6 0 -4.139557 -0.523538 -0.064120 16 1 0 -4.446659 -0.068765 -1.013242 17 1 0 -4.012873 -1.604991 -0.172003 18 1 0 -4.826999 -0.272058 0.750444 19 6 0 2.030968 -2.408323 -0.401816 20 1 0 2.326428 -2.875678 0.544675 21 1 0 0.965339 -2.560611 -0.599524 22 1 0 2.652988 -2.748307 -1.236454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093755 0.000000 3 C 1.335436 2.138160 0.000000 4 H 2.123591 2.501600 1.097196 0.000000 5 C 2.477942 3.484934 1.470609 2.171840 0.000000 6 H 3.233895 4.176054 2.178371 2.601957 1.100093 7 C 3.158295 4.197935 2.469008 3.226792 1.337803 8 H 3.135390 4.070418 2.762829 3.535413 2.147120 9 C 1.484439 2.168750 2.482683 3.484956 2.972315 10 O 2.427463 2.892160 3.418911 4.388462 3.804352 11 O 2.328814 3.035929 3.013113 4.014942 3.158030 12 C 4.552049 5.620921 3.828480 4.510197 2.451658 13 O 5.226983 6.306067 4.418703 5.029006 2.951816 14 O 5.355444 6.376718 4.776741 5.459429 3.570812 15 C 6.743064 7.785355 6.141269 6.801837 4.838238 16 H 7.107838 8.169590 6.348956 6.913255 4.948908 17 H 6.979914 8.031711 6.539835 7.319488 5.256262 18 H 7.322929 8.315604 6.731619 7.331898 5.525669 19 C 3.692223 4.351700 4.373222 5.416105 4.247670 20 H 3.993586 4.495411 4.888378 5.933145 4.927538 21 H 4.126087 4.960034 4.545943 5.617932 4.066164 22 H 4.308807 4.867610 4.961605 5.928333 4.872236 6 7 8 9 10 6 H 0.000000 7 C 2.134238 0.000000 8 H 3.128179 1.095903 0.000000 9 C 3.738587 3.206813 3.047921 0.000000 10 O 4.689164 3.652680 3.156236 1.207417 0.000000 11 O 3.561326 3.554277 3.750568 1.376179 2.267218 12 C 2.701698 1.476965 2.184298 4.395782 4.753116 13 O 2.726531 2.434345 3.325551 5.093297 5.601780 14 O 4.015796 2.315894 2.410298 5.048426 5.091539 15 C 5.077855 3.678343 3.858289 6.347328 6.356632 16 H 4.962349 3.982049 4.408324 6.847911 7.025049 17 H 5.487329 4.111129 4.260257 6.363133 6.292947 18 H 5.874691 4.295909 4.262713 6.968353 6.854407 19 C 4.592449 4.314680 4.436764 2.415630 2.705200 20 H 5.437630 4.855638 4.735809 2.560834 2.384614 21 H 4.364820 3.886872 4.078503 2.896119 3.096795 22 H 5.015731 5.129249 5.388774 3.221294 3.668465 11 12 13 14 15 11 O 0.000000 12 C 4.442850 0.000000 13 O 4.838261 1.210407 0.000000 14 O 5.295765 1.378069 2.265614 0.000000 15 C 6.431560 2.413632 2.692560 1.452568 0.000000 16 H 6.806129 2.564217 2.390245 2.110452 1.096341 17 H 6.316344 2.881805 3.047975 2.067556 1.094179 18 H 7.218565 3.225824 3.671568 2.007144 1.095141 19 C 1.453668 4.868605 5.183632 5.534005 6.460792 20 H 2.112637 5.495154 5.969504 5.958115 6.907399 21 H 2.065184 4.144359 4.396430 4.735285 5.522344 22 H 2.009169 5.609546 5.734510 6.395923 7.243109 16 17 18 19 20 16 H 0.000000 17 H 1.804396 0.000000 18 H 1.815647 1.813952 0.000000 19 C 6.914263 6.101325 7.274823 0.000000 20 H 7.495371 6.504999 7.615294 1.096158 0.000000 21 H 5.972452 5.087098 6.372681 1.094461 1.805830 22 H 7.591757 6.846454 8.125872 1.095043 1.815293 21 22 21 H 0.000000 22 H 1.813580 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4325094 0.4848067 0.4368874 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.6621183379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223791011970 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=2.65D-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 -0.000009443 -0.000015827 -0.000032252 2 1 -0.000003357 0.000003227 -0.000005262 3 6 -0.000042740 -0.000064383 -0.000040202 4 1 -0.000006257 -0.000005367 -0.000005038 5 6 -0.000045646 -0.000078274 -0.000027440 6 1 -0.000003119 -0.000008855 -0.000002333 7 6 -0.000075103 -0.000020458 -0.000029796 8 1 -0.000007230 -0.000001609 -0.000002319 9 6 0.000087438 -0.000022812 0.000025707 10 8 0.000257395 0.000003471 0.000062007 11 8 0.000093708 -0.000090539 0.000058245 12 6 -0.000120917 0.000070305 -0.000054853 13 8 -0.000242165 0.000370952 0.000011880 14 8 -0.000074245 -0.000104539 -0.000062503 15 6 -0.000116961 0.000023760 -0.000059781 16 1 -0.000003184 0.000005463 0.000060175 17 1 -0.000016561 0.000060327 -0.000031036 18 1 0.000024553 -0.000034307 -0.000026019 19 6 0.000223697 -0.000096071 0.000131745 20 1 0.000034854 0.000017084 -0.000029382 21 1 0.000056486 -0.000013341 0.000042560 22 1 -0.000011202 0.000001794 0.000015896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370952 RMS 0.000085028 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 = 0.085386474 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.74307 # 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 2.362015 1.115879 0.645010 2 1 0 3.294051 1.482396 1.084847 3 6 0 1.495651 1.909903 0.010825 4 1 0 1.682706 2.985754 -0.096975 5 6 0 0.246597 1.438757 -0.605930 6 1 0 0.178689 1.587326 -1.693893 7 6 0 -0.739693 0.863832 0.091489 8 1 0 -0.704411 0.710146 1.175938 9 6 0 2.143977 -0.339393 0.839809 10 8 0 1.911677 -0.933825 1.864771 11 8 0 2.271634 -0.976754 -0.373207 12 6 0 -1.963608 0.378778 -0.578045 13 8 0 -2.207104 0.273453 -1.759025 14 8 0 -2.877010 0.023417 0.390738 15 6 0 -4.143326 -0.522184 -0.066152 16 1 0 -4.455611 -0.054885 -1.007442 17 1 0 -4.016398 -1.601966 -0.189404 18 1 0 -4.826696 -0.282317 0.755329 19 6 0 2.040210 -2.411693 -0.396741 20 1 0 2.348383 -2.876690 0.546829 21 1 0 0.973302 -2.569795 -0.582553 22 1 0 2.654853 -2.749017 -1.237916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093839 0.000000 3 C 1.335385 2.137880 0.000000 4 H 2.123308 2.500645 1.097300 0.000000 5 C 2.478728 3.485341 1.470544 2.171323 0.000000 6 H 3.234137 4.175870 2.178189 2.601503 1.100158 7 C 3.160776 4.200056 2.469319 3.225847 1.337797 8 H 3.138387 4.073373 2.763545 3.535114 2.147172 9 C 1.484352 2.168324 2.483319 3.485246 2.975236 10 O 2.427325 2.890910 3.420085 4.389075 3.808674 11 O 2.328959 3.036228 3.013706 4.015547 3.160637 12 C 4.555238 5.623714 3.828523 4.508144 2.451396 13 O 5.231244 6.309664 4.418227 5.024899 2.950968 14 O 5.357752 6.379059 4.777376 5.459333 3.571198 15 C 6.745995 7.788306 6.141582 6.800678 4.838189 16 H 7.112053 8.173014 6.349392 6.910381 4.950045 17 H 6.983343 8.036147 6.538807 7.316796 5.252868 18 H 7.324253 8.316810 6.732918 7.333418 5.527516 19 C 3.692230 4.350994 4.374797 5.417574 4.252854 20 H 3.993799 4.492815 4.891414 5.935139 4.936542 21 H 4.125485 4.958462 4.548916 5.621669 4.073958 22 H 4.309128 4.869154 4.960710 5.927430 4.872017 6 7 8 9 10 6 H 0.000000 7 C 2.134118 0.000000 8 H 3.128138 1.095853 0.000000 9 C 3.740889 3.212987 3.054150 0.000000 10 O 4.692924 3.661402 3.165604 1.207418 0.000000 11 O 3.563585 3.559746 3.755307 1.376203 2.267147 12 C 2.700952 1.476998 2.184454 4.404354 4.765303 13 O 2.724429 2.434388 3.326079 5.105040 5.617275 14 O 4.016067 2.316025 2.410046 5.054068 5.101040 15 C 5.077341 3.678397 3.858440 6.354868 6.368749 16 H 4.964354 3.982428 4.407258 6.859143 7.040206 17 H 5.480312 4.110457 4.263716 6.372094 6.309367 18 H 5.877766 4.296270 4.260883 6.971419 6.860102 19 C 4.597827 4.323806 4.444339 2.415420 2.704635 20 H 5.445719 4.871864 4.751918 2.562323 2.387971 21 H 4.375859 3.895957 4.082282 2.892799 3.089715 22 H 5.014297 5.132538 5.392324 3.222457 3.670681 11 12 13 14 15 11 O 0.000000 12 C 4.451595 0.000000 13 O 4.852072 1.210412 0.000000 14 O 5.300235 1.378088 2.265563 0.000000 15 C 6.438371 2.413490 2.692176 1.452578 0.000000 16 H 6.819671 2.565643 2.393421 2.110218 1.096320 17 H 6.321710 2.878947 3.042113 2.068004 1.094181 18 H 7.220950 3.226795 3.673298 2.006907 1.095154 19 C 1.453671 4.883663 5.206295 5.543369 6.474229 20 H 2.112372 5.518758 5.999403 5.978271 6.932657 21 H 2.065737 4.161676 4.425283 4.743095 5.535274 22 H 2.008854 5.616825 5.748523 6.398470 7.248934 16 17 18 19 20 16 H 0.000000 17 H 1.804315 0.000000 18 H 1.815706 1.813996 0.000000 19 C 6.937088 6.114012 7.281202 0.000000 20 H 7.528126 6.532794 7.632562 1.096138 0.000000 21 H 5.998200 5.097878 6.376713 1.094447 1.805696 22 H 7.607244 6.849868 8.125959 1.095057 1.815362 21 22 21 H 0.000000 22 H 1.813625 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4332556 0.4833706 0.4356664 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.5065155487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223824755326 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=1.59D-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 -0.000008714 -0.000015816 -0.000031145 2 1 -0.000003181 0.000002882 -0.000005083 3 6 -0.000039419 -0.000061129 -0.000038696 4 1 -0.000005770 -0.000005133 -0.000004859 5 6 -0.000042911 -0.000073924 -0.000026221 6 1 -0.000002825 -0.000008618 -0.000002145 7 6 -0.000071284 -0.000015671 -0.000028325 8 1 -0.000006937 -0.000000936 -0.000002161 9 6 0.000081363 -0.000021810 0.000023508 10 8 0.000237484 0.000004357 0.000057240 11 8 0.000089181 -0.000088023 0.000055764 12 6 -0.000114764 0.000067898 -0.000052013 13 8 -0.000227177 0.000351073 0.000016558 14 8 -0.000069534 -0.000098770 -0.000061310 15 6 -0.000111287 0.000017448 -0.000057780 16 1 -0.000001436 0.000001690 0.000063109 17 1 -0.000016257 0.000063912 -0.000028912 18 1 0.000026948 -0.000035170 -0.000029811 19 6 0.000209998 -0.000092882 0.000125389 20 1 0.000031786 0.000018207 -0.000032419 21 1 0.000058342 -0.000011677 0.000041690 22 1 -0.000013605 0.000002093 0.000017623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351073 RMS 0.000080460 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 = 0.000000039 at pt 21 Maximum DWI gradient std dev = 0.096493213 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 23.92026 # 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 2.361707 1.115272 0.643635 2 1 0 3.293281 1.484160 1.082673 3 6 0 1.493926 1.907391 0.009113 4 1 0 1.679840 2.983470 -0.099433 5 6 0 0.244890 1.435694 -0.607106 6 1 0 0.177351 1.582996 -1.695330 7 6 0 -0.742624 0.863244 0.090606 8 1 0 -0.707779 0.709841 1.175061 9 6 0 2.147421 -0.340177 0.840608 10 8 0 1.919033 -0.933864 1.866880 11 8 0 2.274644 -0.979079 -0.371672 12 6 0 -1.967977 0.381881 -0.579033 13 8 0 -2.214518 0.284475 -1.760066 14 8 0 -2.879149 0.020346 0.389593 15 6 0 -4.146986 -0.520980 -0.068194 16 1 0 -4.464686 -0.040918 -1.001187 17 1 0 -4.019643 -1.598787 -0.207315 18 1 0 -4.826167 -0.293371 0.760238 19 6 0 2.049415 -2.415059 -0.391646 20 1 0 2.370667 -2.877653 0.548711 21 1 0 0.981306 -2.578939 -0.565059 22 1 0 2.656198 -2.749774 -1.239562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093921 0.000000 3 C 1.335334 2.137601 0.000000 4 H 2.123030 2.499700 1.097402 0.000000 5 C 2.479505 3.485742 1.470481 2.170811 0.000000 6 H 3.234337 4.175655 2.178009 2.601093 1.100222 7 C 3.163263 4.202174 2.469623 3.224872 1.337791 8 H 3.141422 4.076345 2.764248 3.534748 2.147221 9 C 1.484267 2.167902 2.483949 3.485532 2.978124 10 O 2.427189 2.889702 3.421220 4.389659 3.812896 11 O 2.329106 3.036493 3.014337 4.016179 3.163299 12 C 4.558393 5.626466 3.828559 4.506090 2.451140 13 O 5.235441 6.313182 4.417738 5.020786 2.950137 14 O 5.360035 6.381380 4.778021 5.459270 3.571587 15 C 6.748860 7.791192 6.141893 6.799562 4.838138 16 H 7.116310 8.176454 6.349935 6.907625 4.951342 17 H 6.986549 8.040367 6.537550 7.313878 5.249205 18 H 7.325531 8.317994 6.734323 7.335178 5.529458 19 C 3.692232 4.350257 4.376386 5.419049 4.258056 20 H 3.994063 4.490183 4.894536 5.937179 4.945686 21 H 4.124760 4.956715 4.551879 5.625402 4.081833 22 H 4.309494 4.870816 4.959763 5.926487 4.871607 6 7 8 9 10 6 H 0.000000 7 C 2.134002 0.000000 8 H 3.128098 1.095805 0.000000 9 C 3.743093 3.219174 3.060484 0.000000 10 O 4.696529 3.670036 3.174984 1.207419 0.000000 11 O 3.565801 3.565356 3.760277 1.376228 2.267073 12 C 2.700227 1.477030 2.184605 4.412850 4.777292 13 O 2.722386 2.434427 3.326585 5.116659 5.632525 14 O 4.016338 2.316163 2.409815 5.059624 5.110327 15 C 5.076828 3.678448 3.858594 6.362245 6.380562 16 H 4.966633 3.982872 4.406137 6.870351 7.055143 17 H 5.472905 4.109648 4.267220 6.380824 6.325527 18 H 5.880965 4.296683 4.259064 6.974208 6.865320 19 C 4.603114 4.333050 4.452156 2.415200 2.704049 20 H 5.453782 4.888431 4.768570 2.563947 2.391623 21 H 4.386976 3.905183 4.086208 2.889252 3.082196 22 H 5.012515 5.135683 5.395895 3.223681 3.673000 11 12 13 14 15 11 O 0.000000 12 C 4.460386 0.000000 13 O 4.865880 1.210418 0.000000 14 O 5.304711 1.378107 2.265509 0.000000 15 C 6.445098 2.413337 2.691770 1.452589 0.000000 16 H 6.833375 2.567203 2.396881 2.109965 1.096298 17 H 6.326856 2.875857 3.035818 2.068482 1.094183 18 H 7.223084 3.227826 3.675126 2.006658 1.095167 19 C 1.453674 4.898717 5.228880 5.552682 6.487492 20 H 2.112087 5.542580 6.029380 5.998690 6.958037 21 H 2.066320 4.179104 4.454264 4.750868 5.548103 22 H 2.008526 5.623749 5.762072 6.400608 7.254168 16 17 18 19 20 16 H 0.000000 17 H 1.804231 0.000000 18 H 1.815769 1.814042 0.000000 19 C 6.960000 6.126479 7.287114 0.000000 20 H 7.561171 6.560727 7.649685 1.096115 0.000000 21 H 6.024167 5.108637 6.380202 1.094434 1.805558 22 H 7.622449 6.852530 8.125202 1.095071 1.815434 21 22 21 H 0.000000 22 H 1.813672 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4339941 0.4819576 0.4344574 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.3524735829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223856616550 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=1.70D-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 -0.000007979 -0.000015681 -0.000030037 2 1 -0.000003001 0.000002555 -0.000004905 3 6 -0.000036196 -0.000057810 -0.000037145 4 1 -0.000005295 -0.000004890 -0.000004674 5 6 -0.000040267 -0.000069514 -0.000024922 6 1 -0.000002563 -0.000008330 -0.000001941 7 6 -0.000067324 -0.000011426 -0.000026880 8 1 -0.000006611 -0.000000358 -0.000002025 9 6 0.000075415 -0.000020766 0.000021327 10 8 0.000218092 0.000005184 0.000052655 11 8 0.000084514 -0.000085377 0.000053272 12 6 -0.000108605 0.000065268 -0.000049237 13 8 -0.000212425 0.000331259 0.000020893 14 8 -0.000064818 -0.000093224 -0.000060058 15 6 -0.000106035 0.000011526 -0.000055827 16 1 0.000000431 -0.000002323 0.000066179 17 1 -0.000016094 0.000067817 -0.000026559 18 1 0.000029479 -0.000035872 -0.000033933 19 6 0.000196354 -0.000089824 0.000119074 20 1 0.000028534 0.000019346 -0.000035516 21 1 0.000060370 -0.000009973 0.000040688 22 1 -0.000015975 0.000002413 0.000019569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331259 RMS 0.000076025 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 = 0.108936947 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.09746 # 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 2.361412 1.114634 0.642227 2 1 0 3.292541 1.485850 1.080450 3 6 0 1.492244 1.904876 0.007368 4 1 0 1.677054 2.981171 -0.101940 5 6 0 0.243207 1.432653 -0.608299 6 1 0 0.176074 1.578582 -1.696796 7 6 0 -0.745566 0.862795 0.089739 8 1 0 -0.711191 0.709795 1.174217 9 6 0 2.150800 -0.340970 0.841382 10 8 0 1.926190 -0.933866 1.868945 11 8 0 2.277680 -0.981446 -0.370133 12 6 0 -1.972324 0.385041 -0.579983 13 8 0 -2.221885 0.295510 -1.761011 14 8 0 -2.881251 0.017269 0.388430 15 6 0 -4.150536 -0.519925 -0.070247 16 1 0 -4.473891 -0.026860 -0.994447 17 1 0 -4.022614 -1.595425 -0.225754 18 1 0 -4.825394 -0.305242 0.765157 19 6 0 2.058575 -2.418422 -0.386532 20 1 0 2.393269 -2.878562 0.550305 21 1 0 0.989355 -2.588036 -0.547032 22 1 0 2.657001 -2.750585 -1.241381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094002 0.000000 3 C 1.335283 2.137324 0.000000 4 H 2.122756 2.498766 1.097504 0.000000 5 C 2.480271 3.486135 1.470420 2.170305 0.000000 6 H 3.234499 4.175411 2.177831 2.600724 1.100285 7 C 3.165751 4.204285 2.469921 3.223871 1.337784 8 H 3.144487 4.079329 2.764938 3.534323 2.147269 9 C 1.484184 2.167486 2.484571 3.485816 2.980977 10 O 2.427057 2.888540 3.422313 4.390213 3.817012 11 O 2.329256 3.036721 3.015007 4.016841 3.166019 12 C 4.561510 5.629175 3.828591 4.504040 2.450891 13 O 5.239573 6.316621 4.417236 5.016673 2.949324 14 O 5.362289 6.383677 4.778674 5.459242 3.571977 15 C 6.751657 7.794012 6.142202 6.798491 4.838082 16 H 7.120610 8.179911 6.350591 6.904994 4.952807 17 H 6.989535 8.044371 6.536062 7.310730 5.245267 18 H 7.326755 8.319151 6.735830 7.337179 5.531489 19 C 3.692227 4.349488 4.377989 5.420531 4.263275 20 H 3.994381 4.487520 4.897745 5.939264 4.954967 21 H 4.123912 4.954786 4.554834 5.629130 4.089796 22 H 4.309904 4.872595 4.958764 5.925508 4.871003 6 7 8 9 10 6 H 0.000000 7 C 2.133888 0.000000 8 H 3.128058 1.095757 0.000000 9 C 3.745206 3.225361 3.066900 0.000000 10 O 4.699980 3.678565 3.184343 1.207419 0.000000 11 O 3.567986 3.571095 3.765456 1.376254 2.266997 12 C 2.699523 1.477062 2.184752 4.421258 4.789068 13 O 2.720405 2.434462 3.327070 5.128150 5.647519 14 O 4.016604 2.316308 2.409609 5.065081 5.119382 15 C 5.076312 3.678496 3.858756 6.369452 6.392058 16 H 4.969196 3.983384 4.404960 6.881530 7.069844 17 H 5.465095 4.108701 4.270770 6.389325 6.341426 18 H 5.884274 4.297150 4.257264 6.976702 6.870036 19 C 4.608323 4.342398 4.460188 2.414971 2.703444 20 H 5.461826 4.905319 4.785733 2.565715 2.395583 21 H 4.398192 3.914545 4.090262 2.885473 3.074229 22 H 5.010398 5.138662 5.399450 3.224963 3.675415 11 12 13 14 15 11 O 0.000000 12 C 4.469212 0.000000 13 O 4.879677 1.210423 0.000000 14 O 5.309183 1.378125 2.265454 0.000000 15 C 6.451736 2.413172 2.691340 1.452600 0.000000 16 H 6.847241 2.568906 2.400641 2.109691 1.096274 17 H 6.331787 2.872528 3.029072 2.068988 1.094187 18 H 7.224943 3.228916 3.677049 2.006396 1.095182 19 C 1.453677 4.913753 5.251376 5.561928 6.500567 20 H 2.111780 5.566602 6.059419 6.019353 6.983525 21 H 2.066932 4.196644 4.483375 4.758603 5.560835 22 H 2.008186 5.630297 5.775140 6.402307 7.258784 16 17 18 19 20 16 H 0.000000 17 H 1.804144 0.000000 18 H 1.815835 1.814092 0.000000 19 C 6.982996 6.138732 7.292526 0.000000 20 H 7.594494 6.588798 7.666631 1.096089 0.000000 21 H 6.050360 5.119408 6.383126 1.094422 1.805416 22 H 7.637360 6.854426 8.123554 1.095086 1.815508 21 22 21 H 0.000000 22 H 1.813721 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4347234 0.4805691 0.4332614 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.2001472216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.chk" B after Tr= 0.000122 -0.000105 0.000040 Rot= 1.000000 0.000019 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223886617164 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 -0.000007257 -0.000015470 -0.000028914 2 1 -0.000002821 0.000002241 -0.000004730 3 6 -0.000033072 -0.000054415 -0.000035556 4 1 -0.000004829 -0.000004640 -0.000004487 5 6 -0.000037724 -0.000065039 -0.000023547 6 1 -0.000002335 -0.000007989 -0.000001727 7 6 -0.000063199 -0.000007715 -0.000025463 8 1 -0.000006254 0.000000124 -0.000001905 9 6 0.000069598 -0.000019645 0.000019185 10 8 0.000199223 0.000005949 0.000048254 11 8 0.000079731 -0.000082613 0.000050771 12 6 -0.000102481 0.000062412 -0.000046563 13 8 -0.000197914 0.000311528 0.000024906 14 8 -0.000060107 -0.000087879 -0.000058760 15 6 -0.000101209 0.000005967 -0.000053914 16 1 0.000002437 -0.000006598 0.000069393 17 1 -0.000016083 0.000072052 -0.000023950 18 1 0.000032156 -0.000036396 -0.000038401 19 6 0.000182781 -0.000086892 0.000112793 20 1 0.000025097 0.000020492 -0.000038661 21 1 0.000062563 -0.000008228 0.000039541 22 1 -0.000018300 0.000002756 0.000021734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311528 RMS 0.000071739 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 = 0.123518865 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.27465 # 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 2.361131 1.113966 0.640782 2 1 0 3.291833 1.487463 1.078172 3 6 0 1.490608 1.902362 0.005591 4 1 0 1.674354 2.978863 -0.104498 5 6 0 0.241550 1.429639 -0.609507 6 1 0 0.174848 1.574106 -1.698288 7 6 0 -0.748511 0.862476 0.088887 8 1 0 -0.714631 0.709986 1.173406 9 6 0 2.154111 -0.341768 0.842129 10 8 0 1.933134 -0.933827 1.870962 11 8 0 2.280739 -0.983854 -0.368590 12 6 0 -1.976644 0.388256 -0.580895 13 8 0 -2.229202 0.306557 -1.761859 14 8 0 -2.883310 0.014183 0.387252 15 6 0 -4.153969 -0.519018 -0.072312 16 1 0 -4.483230 -0.012708 -0.987188 17 1 0 -4.025315 -1.591851 -0.244741 18 1 0 -4.824357 -0.317955 0.770072 19 6 0 2.067680 -2.421779 -0.381396 20 1 0 2.416178 -2.879415 0.551593 21 1 0 0.997458 -2.597080 -0.528463 22 1 0 2.657236 -2.751458 -1.243361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094082 0.000000 3 C 1.335233 2.137050 0.000000 4 H 2.122485 2.497843 1.097605 0.000000 5 C 2.481027 3.486521 1.470360 2.169806 0.000000 6 H 3.234627 4.175144 2.177655 2.600389 1.100347 7 C 3.168234 4.206385 2.470214 3.222851 1.337778 8 H 3.147570 4.082314 2.765615 3.533849 2.147315 9 C 1.484103 2.167075 2.485187 3.486095 2.983793 10 O 2.426929 2.887425 3.423362 4.390735 3.821016 11 O 2.329409 3.036912 3.015719 4.017533 3.168799 12 C 4.564585 5.631839 3.828618 4.501998 2.450649 13 O 5.243639 6.319979 4.416725 5.012566 2.948532 14 O 5.364509 6.385947 4.779335 5.459253 3.572365 15 C 6.754381 7.796765 6.142508 6.797467 4.838019 16 H 7.124953 8.183387 6.351365 6.902498 4.954448 17 H 6.992302 8.048163 6.534340 7.307347 5.241049 18 H 7.327915 8.320276 6.737434 7.339423 5.533601 19 C 3.692216 4.348685 4.379609 5.422021 4.268514 20 H 3.994756 4.484827 4.901040 5.941395 4.964384 21 H 4.122936 4.952668 4.557783 5.632856 4.097857 22 H 4.310357 4.874492 4.957715 5.924495 4.870203 6 7 8 9 10 6 H 0.000000 7 C 2.133777 0.000000 8 H 3.128019 1.095711 0.000000 9 C 3.747236 3.231531 3.073371 0.000000 10 O 4.703281 3.686966 3.193645 1.207419 0.000000 11 O 3.570159 3.576950 3.770820 1.376281 2.266919 12 C 2.698838 1.477093 2.184893 4.429567 4.800612 13 O 2.718489 2.434492 3.327531 5.139505 5.662242 14 O 4.016861 2.316460 2.409429 5.070426 5.128182 15 C 5.075789 3.678540 3.858927 6.376480 6.403219 16 H 4.972056 3.983969 4.403725 6.892676 7.084293 17 H 5.456873 4.107612 4.274369 6.397601 6.357068 18 H 5.887678 4.297668 4.255489 6.978880 6.874223 19 C 4.613472 4.351831 4.468402 2.414732 2.702818 20 H 5.469861 4.922509 4.803375 2.567633 2.399870 21 H 4.409532 3.924035 4.094422 2.881458 3.065802 22 H 5.007965 5.141450 5.402947 3.226300 3.677922 11 12 13 14 15 11 O 0.000000 12 C 4.478065 0.000000 13 O 4.893457 1.210428 0.000000 14 O 5.313640 1.378144 2.265396 0.000000 15 C 6.458275 2.412996 2.690887 1.452611 0.000000 16 H 6.861273 2.570763 2.404722 2.109396 1.096248 17 H 6.336506 2.868951 3.021857 2.069526 1.094191 18 H 7.226504 3.230064 3.679065 2.006123 1.095197 19 C 1.453680 4.928758 5.273774 5.571089 6.513444 20 H 2.111452 5.590804 6.089501 6.040239 7.009106 21 H 2.067575 4.214292 4.512616 4.766297 5.573474 22 H 2.007834 5.636444 5.787708 6.403539 7.262758 16 17 18 19 20 16 H 0.000000 17 H 1.804053 0.000000 18 H 1.815903 1.814146 0.000000 19 C 7.006071 6.150776 7.297406 0.000000 20 H 7.628085 6.617008 7.683368 1.096061 0.000000 21 H 6.076787 5.130227 6.385462 1.094411 1.805270 22 H 7.651969 6.855539 8.120965 1.095101 1.815584 21 22 21 H 0.000000 22 H 1.813774 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4354419 0.4792068 0.4320796 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.0497075039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223914778307 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 -0.000006537 -0.000015127 -0.000027774 2 1 -0.000002638 0.000001947 -0.000004552 3 6 -0.000030046 -0.000050976 -0.000033930 4 1 -0.000004378 -0.000004385 -0.000004293 5 6 -0.000035239 -0.000060519 -0.000022133 6 1 -0.000002132 -0.000007599 -0.000001509 7 6 -0.000058987 -0.000004531 -0.000024090 8 1 -0.000005872 0.000000514 -0.000001803 9 6 0.000063899 -0.000018507 0.000017066 10 8 0.000180875 0.000006651 0.000044039 11 8 0.000074823 -0.000079728 0.000048278 12 6 -0.000096363 0.000059358 -0.000043965 13 8 -0.000183659 0.000291925 0.000028598 14 8 -0.000055408 -0.000082769 -0.000057429 15 6 -0.000096837 0.000000768 -0.000052029 16 1 0.000004601 -0.000011184 0.000072773 17 1 -0.000016226 0.000076657 -0.000021044 18 1 0.000034991 -0.000036727 -0.000043265 19 6 0.000169311 -0.000084099 0.000106545 20 1 0.000021461 0.000021646 -0.000041851 21 1 0.000064929 -0.000006442 0.000038236 22 1 -0.000020569 0.000003127 0.000024131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291925 RMS 0.000067628 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 = 0.140431201 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.45184 # 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 2.360864 1.113270 0.639298 2 1 0 3.291162 1.488996 1.075834 3 6 0 1.489019 1.899855 0.003780 4 1 0 1.671747 2.976548 -0.107109 5 6 0 0.239918 1.426662 -0.610729 6 1 0 0.173665 1.569592 -1.699801 7 6 0 -0.751451 0.862280 0.088051 8 1 0 -0.718081 0.710393 1.172625 9 6 0 2.157347 -0.342571 0.842849 10 8 0 1.939853 -0.933745 1.872932 11 8 0 2.283816 -0.986304 -0.367043 12 6 0 -1.980931 0.391520 -0.581767 13 8 0 -2.236467 0.317612 -1.762609 14 8 0 -2.885315 0.011078 0.386060 15 6 0 -4.157283 -0.518258 -0.074387 16 1 0 -4.492709 0.001538 -0.979373 17 1 0 -4.027753 -1.588035 -0.264295 18 1 0 -4.823034 -0.331535 0.774967 19 6 0 2.076723 -2.425131 -0.376239 20 1 0 2.439377 -2.880209 0.552561 21 1 0 1.005621 -2.606061 -0.509347 22 1 0 2.656879 -2.752401 -1.245488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094161 0.000000 3 C 1.335183 2.136779 0.000000 4 H 2.122219 2.496933 1.097704 0.000000 5 C 2.481772 3.486900 1.470302 2.169312 0.000000 6 H 3.234726 4.174857 2.177479 2.600085 1.100408 7 C 3.170705 4.208469 2.470500 3.221817 1.337771 8 H 3.150658 4.085294 2.766281 3.533335 2.147359 9 C 1.484023 2.166670 2.485795 3.486371 2.986572 10 O 2.426803 2.886361 3.424364 4.391223 3.824901 11 O 2.329564 3.037063 3.016475 4.018257 3.171641 12 C 4.567615 5.634453 3.828641 4.499970 2.450414 13 O 5.247636 6.323258 4.416205 5.008469 2.947762 14 O 5.366688 6.388184 4.780001 5.459308 3.572750 15 C 6.757031 7.799449 6.142809 6.796494 4.837949 16 H 7.129341 8.186883 6.352264 6.900148 4.956271 17 H 6.994851 8.051744 6.532382 7.303727 5.236547 18 H 7.329001 8.321360 6.739128 7.341911 5.535782 19 C 3.692199 4.347847 4.381246 5.423521 4.273775 20 H 3.995192 4.482110 4.904422 5.943570 4.973932 21 H 4.121831 4.950353 4.560730 5.636581 4.106024 22 H 4.310853 4.876505 4.956617 5.923449 4.869208 6 7 8 9 10 6 H 0.000000 7 C 2.133670 0.000000 8 H 3.127981 1.095666 0.000000 9 C 3.749191 3.237668 3.079866 0.000000 10 O 4.706436 3.695216 3.202848 1.207419 0.000000 11 O 3.572336 3.582907 3.776340 1.376309 2.266839 12 C 2.698174 1.477123 2.185031 4.437766 4.811904 13 O 2.716641 2.434518 3.327968 5.150714 5.676680 14 O 4.017106 2.316620 2.409279 5.075644 5.136704 15 C 5.075254 3.678581 3.859110 6.383317 6.414027 16 H 4.975224 3.984630 4.402429 6.903778 7.098468 17 H 5.448229 4.106379 4.278018 6.405654 6.372452 18 H 5.891160 4.298236 4.253749 6.980720 6.877850 19 C 4.618578 4.361331 4.476765 2.414484 2.702172 20 H 5.477893 4.939978 4.821457 2.569711 2.404500 21 H 4.421019 3.933647 4.098664 2.877203 3.056907 22 H 5.005235 5.144022 5.406345 3.227687 3.680513 11 12 13 14 15 11 O 0.000000 12 C 4.486933 0.000000 13 O 4.907215 1.210433 0.000000 14 O 5.318068 1.378163 2.265335 0.000000 15 C 6.464710 2.412807 2.690410 1.452622 0.000000 16 H 6.875469 2.572781 2.409146 2.109079 1.096220 17 H 6.341020 2.865119 3.014157 2.070094 1.094197 18 H 7.227740 3.231267 3.681170 2.005839 1.095213 19 C 1.453684 4.943715 5.296062 5.580146 6.526110 20 H 2.111102 5.615161 6.119607 6.061321 7.034757 21 H 2.068248 4.232047 4.541989 4.773945 5.586026 22 H 2.007471 5.642167 5.799761 6.404271 7.266063 16 17 18 19 20 16 H 0.000000 17 H 1.803959 0.000000 18 H 1.815974 1.814203 0.000000 19 C 7.029219 6.162619 7.301717 0.000000 20 H 7.661926 6.645354 7.699859 1.096031 0.000000 21 H 6.103452 5.141135 6.387186 1.094401 1.805121 22 H 7.666264 6.855858 8.117385 1.095117 1.815661 21 22 21 H 0.000000 22 H 1.813829 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4361474 0.4778723 0.4309134 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 407.9013449580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective 1- Transition States\Further work\Cyclobutene elctrocyclic\Take 3\jjb215_product_TS_pm6_freeze_2_IRC.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=912361. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223941121091 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 -0.000005836 -0.000014696 -0.000026607 2 1 -0.000002455 0.000001668 -0.000004372 3 6 -0.000027118 -0.000047489 -0.000032275 4 1 -0.000003939 -0.000004123 -0.000004095 5 6 -0.000032818 -0.000055954 -0.000020686 6 1 -0.000001956 -0.000007162 -0.000001293 7 6 -0.000054671 -0.000001861 -0.000022764 8 1 -0.000005465 0.000000814 -0.000001713 9 6 0.000058325 -0.000017322 0.000014990 10 8 0.000163055 0.000007282 0.000040010 11 8 0.000069815 -0.000076731 0.000045797 12 6 -0.000090289 0.000056110 -0.000041478 13 8 -0.000169667 0.000272480 0.000031999 14 8 -0.000050731 -0.000077872 -0.000056086 15 6 -0.000092916 -0.000004098 -0.000050163 16 1 0.000006940 -0.000016103 0.000076305 17 1 -0.000016531 0.000081623 -0.000017810 18 1 0.000037983 -0.000036838 -0.000048530 19 6 0.000155959 -0.000081435 0.000100322 20 1 0.000017629 0.000022796 -0.000045059 21 1 0.000067445 -0.000004615 0.000036757 22 1 -0.000022759 0.000003526 0.000026750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272480 RMS 0.000063716 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 = 0.160009261 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17719 NET REACTION COORDINATE UP TO THIS POINT = 24.62904 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001436 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 -24.62904 2 -0.07333 -24.45184 3 -0.07330 -24.27465 4 -0.07327 -24.09746 5 -0.07324 -23.92026 6 -0.07321 -23.74307 7 -0.07317 -23.56587 8 -0.07313 -23.38868 9 -0.07309 -23.21148 10 -0.07305 -23.03429 11 -0.07301 -22.85710 12 -0.07296 -22.67990 13 -0.07292 -22.50271 14 -0.07287 -22.32551 15 -0.07281 -22.14832 16 -0.07276 -21.97112 17 -0.07270 -21.79393 18 -0.07265 -21.61673 19 -0.07259 -21.43954 20 -0.07252 -21.26234 21 -0.07246 -21.08514 22 -0.07239 -20.90795 23 -0.07232 -20.73075 24 -0.07225 -20.55356 25 -0.07218 -20.37636 26 -0.07210 -20.19917 27 -0.07202 -20.02197 28 -0.07194 -19.84478 29 -0.07186 -19.66758 30 -0.07177 -19.49039 31 -0.07168 -19.31319 32 -0.07159 -19.13600 33 -0.07150 -18.95880 34 -0.07140 -18.78160 35 -0.07131 -18.60441 36 -0.07121 -18.42721 37 -0.07110 -18.25002 38 -0.07100 -18.07282 39 -0.07089 -17.89563 40 -0.07078 -17.71843 41 -0.07066 -17.54123 42 -0.07055 -17.36404 43 -0.07043 -17.18684 44 -0.07031 -17.00965 45 -0.07018 -16.83245 46 -0.07005 -16.65526 47 -0.06992 -16.47806 48 -0.06979 -16.30086 49 -0.06966 -16.12367 50 -0.06952 -15.94647 51 -0.06938 -15.76928 52 -0.06923 -15.59208 53 -0.06909 -15.41489 54 -0.06894 -15.23769 55 -0.06879 -15.06049 56 -0.06863 -14.88330 57 -0.06848 -14.70610 58 -0.06832 -14.52891 59 -0.06815 -14.35171 60 -0.06799 -14.17452 61 -0.06782 -13.99732 62 -0.06765 -13.82013 63 -0.06747 -13.64294 64 -0.06730 -13.46574 65 -0.06712 -13.28855 66 -0.06693 -13.11136 67 -0.06674 -12.93416 68 -0.06655 -12.75697 69 -0.06636 -12.57978 70 -0.06616 -12.40259 71 -0.06596 -12.22540 72 -0.06576 -12.04821 73 -0.06555 -11.87102 74 -0.06534 -11.69383 75 -0.06512 -11.51664 76 -0.06490 -11.33945 77 -0.06467 -11.16227 78 -0.06444 -10.98508 79 -0.06420 -10.80789 80 -0.06395 -10.63071 81 -0.06370 -10.45352 82 -0.06344 -10.27634 83 -0.06318 -10.09916 84 -0.06290 -9.92197 85 -0.06262 -9.74479 86 -0.06233 -9.56761 87 -0.06202 -9.39042 88 -0.06171 -9.21324 89 -0.06139 -9.03606 90 -0.06105 -8.85887 91 -0.06070 -8.68169 92 -0.06034 -8.50451 93 -0.05997 -8.32733 94 -0.05958 -8.15014 95 -0.05917 -7.97296 96 -0.05875 -7.79578 97 -0.05831 -7.61860 98 -0.05784 -7.44142 99 -0.05736 -7.26424 100 -0.05686 -7.08707 101 -0.05633 -6.90989 102 -0.05578 -6.73271 103 -0.05520 -6.55553 104 -0.05459 -6.37836 105 -0.05395 -6.20118 106 -0.05328 -6.02400 107 -0.05257 -5.84683 108 -0.05182 -5.66965 109 -0.05103 -5.49248 110 -0.05020 -5.31530 111 -0.04931 -5.13813 112 -0.04838 -4.96095 113 -0.04739 -4.78378 114 -0.04634 -4.60661 115 -0.04522 -4.42944 116 -0.04404 -4.25227 117 -0.04278 -4.07510 118 -0.04144 -3.89793 119 -0.04001 -3.72075 120 -0.03850 -3.54358 121 -0.03689 -3.36640 122 -0.03519 -3.18923 123 -0.03338 -3.01205 124 -0.03148 -2.83488 125 -0.02947 -2.65770 126 -0.02737 -2.48052 127 -0.02517 -2.30335 128 -0.02288 -2.12617 129 -0.02051 -1.94899 130 -0.01808 -1.77182 131 -0.01561 -1.59464 132 -0.01313 -1.41747 133 -0.01068 -1.24029 134 -0.00830 -1.06311 135 -0.00608 -0.88593 136 -0.00408 -0.70875 137 -0.00239 -0.53157 138 -0.00110 -0.35439 139 -0.00028 -0.17723 140 0.00000 0.00000 141 -0.00028 0.17722 142 -0.00113 0.35439 143 -0.00250 0.53156 144 -0.00434 0.70874 145 -0.00658 0.88593 146 -0.00914 1.06311 147 -0.01195 1.24029 148 -0.01493 1.41747 149 -0.01802 1.59466 150 -0.02114 1.77184 151 -0.02423 1.94901 152 -0.02725 2.12619 153 -0.03012 2.30335 154 -0.03280 2.48050 155 -0.03526 2.65761 156 -0.03747 2.83468 157 -0.03942 3.01169 158 -0.04113 3.18865 159 -0.04264 3.36561 160 -0.04399 3.54261 161 -0.04521 3.71967 162 -0.04631 3.89678 163 -0.04732 4.07392 164 -0.04824 4.25108 165 -0.04907 4.42825 166 -0.04983 4.60541 167 -0.05051 4.78258 168 -0.05112 4.95973 169 -0.05165 5.13688 170 -0.05213 5.31400 171 -0.05254 5.49111 172 -0.05290 5.66818 173 -0.05321 5.84523 174 -0.05348 6.02226 175 -0.05372 6.19927 176 -0.05393 6.37630 177 -0.05412 6.55334 178 -0.05428 6.73041 179 -0.05443 6.90749 180 -0.05457 7.08460 181 -0.05469 7.26171 182 -0.05480 7.43882 183 -0.05490 7.61593 184 -0.05500 7.79304 185 -0.05508 7.97014 186 -0.05516 8.14725 187 -0.05523 8.32436 188 -0.05530 8.50148 189 -0.05536 8.67860 190 -0.05542 8.85574 191 -0.05548 9.03288 192 -0.05553 9.21003 193 -0.05558 9.38719 194 -0.05563 9.56436 195 -0.05568 9.74153 196 -0.05572 9.91870 197 -0.05576 10.09588 198 -0.05581 10.27307 199 -0.05585 10.45025 200 -0.05589 10.62744 201 -0.05592 10.80464 202 -0.05596 10.98183 203 -0.05600 11.15902 204 -0.05603 11.33622 205 -0.05607 11.51341 206 -0.05610 11.69061 207 -0.05613 11.86781 208 -0.05616 12.04500 209 -0.05619 12.22220 210 -0.05622 12.39940 211 -0.05624 12.57660 -------------------------------------------------------------------------- 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 2.360864 1.113270 0.639298 2 1 0 3.291162 1.488996 1.075834 3 6 0 1.489019 1.899855 0.003780 4 1 0 1.671747 2.976548 -0.107109 5 6 0 0.239918 1.426662 -0.610729 6 1 0 0.173665 1.569592 -1.699801 7 6 0 -0.751451 0.862280 0.088051 8 1 0 -0.718081 0.710393 1.172625 9 6 0 2.157347 -0.342571 0.842849 10 8 0 1.939853 -0.933745 1.872932 11 8 0 2.283816 -0.986304 -0.367043 12 6 0 -1.980931 0.391520 -0.581767 13 8 0 -2.236467 0.317612 -1.762609 14 8 0 -2.885315 0.011078 0.386060 15 6 0 -4.157283 -0.518258 -0.074387 16 1 0 -4.492709 0.001538 -0.979373 17 1 0 -4.027753 -1.588035 -0.264295 18 1 0 -4.823034 -0.331535 0.774967 19 6 0 2.076723 -2.425131 -0.376239 20 1 0 2.439377 -2.880209 0.552561 21 1 0 1.005621 -2.606061 -0.509347 22 1 0 2.656879 -2.752401 -1.245488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094161 0.000000 3 C 1.335183 2.136779 0.000000 4 H 2.122219 2.496933 1.097704 0.000000 5 C 2.481772 3.486900 1.470302 2.169312 0.000000 6 H 3.234726 4.174857 2.177479 2.600085 1.100408 7 C 3.170705 4.208469 2.470500 3.221817 1.337771 8 H 3.150658 4.085294 2.766281 3.533335 2.147359 9 C 1.484023 2.166670 2.485795 3.486371 2.986572 10 O 2.426803 2.886361 3.424364 4.391223 3.824901 11 O 2.329564 3.037063 3.016475 4.018257 3.171641 12 C 4.567615 5.634453 3.828641 4.499970 2.450414 13 O 5.247636 6.323258 4.416205 5.008469 2.947762 14 O 5.366688 6.388184 4.780001 5.459308 3.572750 15 C 6.757031 7.799449 6.142809 6.796494 4.837949 16 H 7.129341 8.186883 6.352264 6.900148 4.956271 17 H 6.994851 8.051744 6.532382 7.303727 5.236547 18 H 7.329001 8.321360 6.739128 7.341911 5.535782 19 C 3.692199 4.347847 4.381246 5.423521 4.273775 20 H 3.995192 4.482110 4.904422 5.943570 4.973932 21 H 4.121831 4.950353 4.560730 5.636581 4.106024 22 H 4.310853 4.876505 4.956617 5.923449 4.869208 6 7 8 9 10 6 H 0.000000 7 C 2.133670 0.000000 8 H 3.127981 1.095666 0.000000 9 C 3.749191 3.237668 3.079866 0.000000 10 O 4.706436 3.695216 3.202848 1.207419 0.000000 11 O 3.572336 3.582907 3.776340 1.376309 2.266839 12 C 2.698174 1.477123 2.185031 4.437766 4.811904 13 O 2.716641 2.434518 3.327968 5.150714 5.676680 14 O 4.017106 2.316620 2.409279 5.075644 5.136704 15 C 5.075254 3.678581 3.859110 6.383317 6.414027 16 H 4.975224 3.984630 4.402429 6.903778 7.098468 17 H 5.448229 4.106379 4.278018 6.405654 6.372452 18 H 5.891160 4.298236 4.253749 6.980720 6.877850 19 C 4.618578 4.361331 4.476765 2.414484 2.702172 20 H 5.477893 4.939978 4.821457 2.569711 2.404500 21 H 4.421019 3.933647 4.098664 2.877203 3.056907 22 H 5.005235 5.144022 5.406345 3.227687 3.680513 11 12 13 14 15 11 O 0.000000 12 C 4.486933 0.000000 13 O 4.907215 1.210433 0.000000 14 O 5.318068 1.378163 2.265335 0.000000 15 C 6.464710 2.412807 2.690410 1.452622 0.000000 16 H 6.875469 2.572781 2.409146 2.109079 1.096220 17 H 6.341020 2.865119 3.014157 2.070094 1.094197 18 H 7.227740 3.231267 3.681170 2.005839 1.095213 19 C 1.453684 4.943715 5.296062 5.580146 6.526110 20 H 2.111102 5.615161 6.119607 6.061321 7.034757 21 H 2.068248 4.232047 4.541989 4.773945 5.586026 22 H 2.007471 5.642167 5.799761 6.404271 7.266063 16 17 18 19 20 16 H 0.000000 17 H 1.803959 0.000000 18 H 1.815974 1.814203 0.000000 19 C 7.029219 6.162619 7.301717 0.000000 20 H 7.661926 6.645354 7.699859 1.096031 0.000000 21 H 6.103452 5.141135 6.387186 1.094401 1.805121 22 H 7.666264 6.855858 8.117385 1.095117 1.815661 21 22 21 H 0.000000 22 H 1.813829 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4361474 0.4778723 0.4309134 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18675 -1.18176 -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 -0.49418 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 0.18470 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 -1.18176 -1.12587 -1.12241 -1.08374 1 1 C 1S 0.11026 -0.00121 0.08134 -0.01007 0.38759 2 1PX -0.01830 -0.00164 -0.01764 0.00646 -0.11798 3 1PY -0.08999 0.00020 -0.02193 -0.00671 0.04353 4 1PZ 0.02792 -0.00092 -0.04816 -0.00116 -0.06915 5 2 H 1S 0.03777 -0.00104 0.01825 -0.00338 0.12270 6 3 C 1S 0.03011 0.00406 0.07980 -0.02578 0.48037 7 1PX 0.00411 -0.00748 0.00468 0.00909 -0.02345 8 1PY -0.02748 -0.00277 -0.02967 0.00380 -0.10777 9 1PZ 0.01345 -0.00268 -0.00164 0.00304 0.01924 10 4 H 1S 0.00369 0.00104 0.02338 -0.00933 0.16478 11 5 C 1S 0.02041 0.05589 0.06491 -0.05271 0.45135 12 1PX 0.00572 -0.03943 0.01288 0.00726 0.03099 13 1PY -0.00584 -0.01854 -0.00495 0.00393 -0.01629 14 1PZ 0.00962 -0.00143 0.01295 0.00185 0.10231 15 6 H 1S 0.00504 0.02999 0.02294 -0.02569 0.15217 16 7 C 1S 0.01681 0.12032 0.03260 0.00594 0.34044 17 1PX 0.00847 -0.06525 0.02332 -0.04984 0.10055 18 1PY -0.00024 -0.02215 0.00866 -0.02405 0.05079 19 1PZ 0.00031 -0.06916 -0.01235 0.04144 -0.05465 20 8 H 1S 0.01090 0.02760 0.00843 0.02371 0.12771 21 9 C 1S 0.50180 -0.00427 0.09440 0.00866 0.11334 22 1PX -0.04924 -0.00030 0.04725 0.00752 -0.00493 23 1PY -0.18311 0.00210 -0.03626 -0.01456 0.16789 24 1PZ 0.19936 -0.00312 -0.36041 -0.04990 -0.03036 25 10 O 1S 0.65166 -0.00716 -0.34565 -0.04555 -0.07277 26 1PX 0.06131 -0.00091 -0.01522 -0.00174 -0.00608 27 1PY 0.15232 -0.00159 -0.08435 -0.01379 0.03942 28 1PZ -0.29687 0.00292 0.03507 0.00416 0.00621 29 11 O 1S 0.24666 -0.00091 0.74593 0.11565 -0.14430 30 1PX -0.02890 -0.00015 -0.03777 -0.00537 0.00401 31 1PY -0.01455 0.00029 -0.05463 -0.01380 0.11770 32 1PZ 0.15828 -0.00120 0.14961 0.02186 0.00587 33 12 C 1S 0.00624 0.50313 -0.00649 0.06975 0.07949 34 1PX 0.00248 -0.10905 0.03064 -0.15039 0.08902 35 1PY 0.00048 -0.03693 0.01291 -0.06838 0.03449 36 1PZ -0.00011 -0.24413 -0.03880 0.32209 0.10063 37 13 O 1S 0.00356 0.64367 0.03715 -0.33489 -0.12217 38 1PX 0.00118 0.05772 0.01211 -0.07270 0.01899 39 1PY 0.00029 0.01587 0.00462 -0.02760 0.00854 40 1PZ 0.00254 0.33263 0.00650 -0.06296 -0.01407 41 14 O 1S 0.00126 0.25707 -0.10892 0.75458 0.03340 42 1PX 0.00148 0.02983 0.00570 -0.02063 0.05085 43 1PY 0.00048 0.01418 0.00227 -0.00889 0.02058 44 1PZ -0.00086 -0.16029 0.02485 -0.16418 -0.00142 45 15 C 1S -0.00016 0.10144 -0.03767 0.24586 -0.03257 46 1PX 0.00018 0.07042 -0.02309 0.15549 -0.00206 47 1PY 0.00005 0.03063 -0.00963 0.06443 -0.00127 48 1PZ -0.00018 -0.01435 -0.00532 0.03790 -0.00007 49 16 H 1S 0.00004 0.05586 -0.01385 0.08831 -0.01496 50 17 H 1S -0.00002 0.03960 -0.01357 0.08823 -0.01324 51 18 H 1S -0.00014 0.02520 -0.01302 0.08519 -0.01327 52 19 C 1S 0.09683 -0.00038 0.23205 0.03966 -0.12918 53 1PX 0.00400 -0.00021 0.01991 0.00343 -0.00977 54 1PY 0.06534 -0.00033 0.16555 0.02659 -0.05003 55 1PZ 0.03748 -0.00035 0.01832 0.00290 -0.00236 56 20 H 1S 0.05448 -0.00035 0.08295 0.01442 -0.05076 57 21 H 1S 0.03732 0.00022 0.08318 0.01420 -0.04757 58 22 H 1S 0.02385 -0.00006 0.07959 0.01383 -0.05085 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 -0.37641 -0.09854 0.23235 0.26197 0.04562 2 1PX 0.02925 -0.05751 -0.03032 0.08523 -0.03033 3 1PY 0.00979 0.13967 0.13686 -0.13523 0.27921 4 1PZ 0.02886 -0.03651 -0.02188 0.09145 -0.06625 5 2 H 1S -0.14728 -0.04892 0.11062 0.14843 0.04543 6 3 C 1S -0.19846 0.20946 0.21706 -0.24356 0.21791 7 1PX -0.15393 -0.08910 0.13846 0.13883 0.16676 8 1PY 0.05366 0.02791 0.00009 -0.08584 0.09064 9 1PZ -0.07512 -0.04956 0.07371 0.11861 0.07721 10 4 H 1S -0.07156 0.10150 0.10466 -0.14759 0.15867 11 5 C 1S 0.24966 0.24687 -0.19124 -0.19659 -0.23118 12 1PX -0.18230 0.06072 0.11930 -0.17536 0.04715 13 1PY -0.06722 0.03994 0.05135 -0.11389 0.03096 14 1PZ 0.03001 0.01970 -0.00452 0.02962 0.02674 15 6 H 1S 0.09659 0.10009 -0.08171 -0.10485 -0.11690 16 7 C 1S 0.44770 -0.03213 -0.17691 0.22985 0.03910 17 1PX -0.02864 0.16281 -0.10067 -0.12110 -0.21631 18 1PY 0.00689 0.08203 -0.05391 -0.06901 -0.09892 19 1PZ -0.07531 -0.02668 0.05835 -0.00024 0.04232 20 8 H 1S 0.15933 -0.03031 -0.04517 0.10403 0.04107 21 9 C 1S -0.18322 -0.21605 -0.09464 0.17653 -0.25935 22 1PX -0.03354 -0.04734 -0.01190 0.04505 -0.02784 23 1PY -0.15485 -0.07567 0.06816 0.19152 -0.10332 24 1PZ 0.07775 0.12407 0.10215 0.00383 0.05702 25 10 O 1S 0.10756 0.11911 0.02782 -0.17077 0.23352 26 1PX -0.00902 -0.01673 -0.00507 0.02481 -0.03051 27 1PY -0.04442 -0.03921 0.00287 0.07826 -0.07859 28 1PZ 0.01198 0.03756 0.03534 -0.03155 0.11156 29 11 O 1S 0.03423 -0.05897 -0.12881 -0.19279 0.23051 30 1PX -0.01232 -0.02146 -0.01324 0.00067 0.01436 31 1PY -0.15942 -0.26268 -0.23075 -0.03071 -0.08345 32 1PZ -0.05857 -0.12521 -0.11285 0.01984 -0.14126 33 12 C 1S 0.22561 -0.20343 0.08317 0.15136 0.24308 34 1PX 0.16092 -0.01151 -0.09290 0.15359 0.06233 35 1PY 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0.000000 0.000000 0.000000 0.000000 0.854328 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843306 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 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 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 4.183296 0.000000 0.000000 0.000000 20 H 0.000000 0.843030 0.000000 0.000000 21 H 0.000000 0.000000 0.852227 0.000000 22 H 0.000000 0.000000 0.000000 0.842654 Mulliken charges: 1 1 C -0.281964 2 H 0.194126 3 C -0.071290 4 H 0.167186 5 C -0.030942 6 H 0.176978 7 C -0.320417 8 H 0.206025 9 C 0.633160 10 O -0.499022 11 O -0.424465 12 C 0.634965 13 O -0.515291 14 O -0.425798 15 C -0.180786 16 H 0.156377 17 H 0.145672 18 H 0.156694 19 C -0.183296 20 H 0.156970 21 H 0.147773 22 H 0.157346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087838 3 C 0.095895 5 C 0.146036 7 C -0.114392 9 C 0.633160 10 O -0.499022 11 O -0.424465 12 C 0.634965 13 O -0.515291 14 O -0.425798 15 C 0.277957 19 C 0.278794 APT charges: 1 1 C -0.281964 2 H 0.194126 3 C -0.071290 4 H 0.167186 5 C -0.030942 6 H 0.176978 7 C -0.320417 8 H 0.206025 9 C 0.633160 10 O -0.499022 11 O -0.424465 12 C 0.634965 13 O -0.515291 14 O -0.425798 15 C -0.180786 16 H 0.156377 17 H 0.145672 18 H 0.156694 19 C -0.183296 20 H 0.156970 21 H 0.147773 22 H 0.157346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087838 3 C 0.095895 5 C 0.146036 7 C -0.114392 9 C 0.633160 10 O -0.499022 11 O -0.424465 12 C 0.634965 13 O -0.515291 14 O -0.425798 15 C 0.277957 19 C 0.278794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4454 Y= 0.8160 Z= -0.4770 Tot= 1.0448 N-N= 4.079013449580D+02 E-N=-7.314730843696D+02 KE=-3.926070287025D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186748 -0.971890 2 O -1.181755 -0.971920 3 O -1.125874 -0.918850 4 O -1.122415 -0.912352 5 O -1.083742 -1.054010 6 O -1.022812 -0.973645 7 O -0.965991 -0.905520 8 O -0.935595 -0.896575 9 O -0.868977 -0.834820 10 O -0.814622 -0.741180 11 O -0.751441 -0.658457 12 O -0.707577 -0.662997 13 O -0.676092 -0.578156 14 O -0.640367 -0.549700 15 O -0.633575 -0.514685 16 O -0.618891 -0.494508 17 O -0.614434 -0.504898 18 O -0.607696 -0.501341 19 O -0.585075 -0.523561 20 O -0.554617 -0.493197 21 O -0.537696 -0.482210 22 O -0.532872 -0.462095 23 O -0.524368 -0.441688 24 O -0.520678 -0.476088 25 O -0.494175 -0.448924 26 O -0.480989 -0.390788 27 O -0.474440 -0.389113 28 O -0.435187 -0.413560 29 O -0.419750 -0.279546 30 O -0.418190 -0.285694 31 O -0.414166 -0.278105 32 O -0.408314 -0.258614 33 O -0.399271 -0.361663 34 V -0.030129 -0.288434 35 V -0.002855 -0.262609 36 V 0.023185 -0.206956 37 V 0.043919 -0.197261 38 V 0.045276 -0.194758 39 V 0.048257 -0.213529 40 V 0.100393 -0.183896 41 V 0.107645 -0.170535 42 V 0.123607 -0.122241 43 V 0.126157 -0.107618 44 V 0.134273 -0.167818 45 V 0.158297 -0.118721 46 V 0.162656 -0.125814 47 V 0.170719 -0.179904 48 V 0.172530 -0.154676 49 V 0.181260 -0.221903 50 V 0.184705 -0.240029 51 V 0.189542 -0.249013 52 V 0.190357 -0.241867 53 V 0.190849 -0.248139 54 V 0.192036 -0.235751 55 V 0.193140 -0.229924 56 V 0.205819 -0.265721 57 V 0.206151 -0.268075 58 V 0.208861 -0.242863 Total kinetic energy from orbitals=-3.926070287025D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.613 9.588 47.239 -1.698 -10.059 72.905 This type of calculation cannot be archived. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 4 hours 59 minutes 44.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 16:31:39 2017.