Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\endo\TS_IRC_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12147 -1.59848 1.18623 C -0.67974 -1.55406 0.05306 C 0.20502 0.82204 1.13125 C 0.57179 -0.37541 1.72965 H 0.51519 -2.53879 1.55903 H 1.30581 -0.38718 2.53803 C -1.56011 -0.37656 -0.17974 C -1.05198 0.91379 0.35955 H 0.62264 1.76273 1.49527 H -0.8846 -2.45352 -0.53045 C -1.67671 2.08653 0.17588 H -1.31536 3.02146 0.5761 H -2.5979 2.19384 -0.37619 C -2.73094 -0.51428 -0.81649 H -3.0874 -1.45529 -1.21099 H -3.41787 0.30314 -0.98643 O 0.65241 -0.83835 -1.16821 S 1.3982 0.372 -0.78867 O 2.75953 0.48588 -0.36704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121467 -1.598481 1.186230 2 6 0 -0.679742 -1.554060 0.053060 3 6 0 0.205017 0.822043 1.131245 4 6 0 0.571790 -0.375413 1.729653 5 1 0 0.515191 -2.538785 1.559031 6 1 0 1.305807 -0.387178 2.538028 7 6 0 -1.560112 -0.376563 -0.179743 8 6 0 -1.051978 0.913791 0.359551 9 1 0 0.622644 1.762734 1.495271 10 1 0 -0.884599 -2.453519 -0.530451 11 6 0 -1.676713 2.086528 0.175884 12 1 0 -1.315358 3.021463 0.576103 13 1 0 -2.597901 2.193843 -0.376192 14 6 0 -2.730937 -0.514283 -0.816491 15 1 0 -3.087401 -1.455292 -1.210992 16 1 0 -3.417872 0.303139 -0.986425 17 8 0 0.652405 -0.838352 -1.168214 18 16 0 1.398201 0.372002 -0.788670 19 8 0 2.759534 0.485876 -0.367036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388518 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412089 2.401355 1.387990 0.000000 5 H 1.085436 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388080 2.157080 1.091966 2.492573 7 C 2.487303 1.488539 2.504202 2.861957 3.464884 8 C 2.893420 2.514515 1.477825 2.485126 3.976814 9 H 3.412397 3.844126 1.091708 2.151556 4.303333 10 H 2.165699 1.091548 3.831162 3.398185 2.516469 11 C 4.222978 3.776628 2.460192 3.678467 5.301986 12 H 4.876536 4.648978 2.730782 4.053489 5.935774 13 H 4.921163 4.232064 3.465624 4.591579 5.986167 14 C 3.650012 2.458588 3.768192 4.172546 4.503228 15 H 4.007993 2.721104 4.638140 4.816971 4.671793 16 H 4.567659 3.468007 4.228370 4.873901 5.479495 17 O 2.530434 1.943801 2.871338 2.935719 3.216856 18 S 3.068075 2.955685 2.304842 2.753822 3.842406 19 O 3.703590 4.020751 2.980505 3.150261 4.230294 6 7 8 9 10 6 H 0.000000 7 C 3.949669 0.000000 8 C 3.463731 1.487969 0.000000 9 H 2.485191 3.485210 2.194293 0.000000 10 H 4.299210 2.212026 3.486961 4.914481 0.000000 11 C 4.538102 2.491362 1.341395 2.670705 4.662444 12 H 4.726361 3.489669 2.135075 2.486990 5.602271 13 H 5.513010 2.778954 2.137692 3.749685 4.955519 14 C 5.250167 1.339868 2.498274 4.666429 2.692846 15 H 5.873355 2.135355 3.496013 5.607494 2.512355 16 H 5.933924 2.136353 2.789624 4.961351 3.771544 17 O 3.790346 2.466892 2.882532 3.722994 2.319027 18 S 3.413475 3.111713 2.759588 2.784243 3.641624 19 O 3.363769 4.408880 3.903673 3.108835 4.684704 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079302 1.799093 0.000000 14 C 2.976645 4.055204 2.746909 0.000000 15 H 4.056840 5.135677 3.775273 1.080831 0.000000 16 H 2.750104 3.775095 2.149302 1.081173 1.803253 17 O 3.973199 4.670429 4.515085 3.416977 3.790593 18 S 3.650351 4.030589 4.411131 4.223275 4.861891 19 O 4.747329 4.891161 5.623108 5.598893 6.218283 16 17 18 19 16 H 0.000000 17 O 4.231218 0.000000 18 S 4.820623 1.471469 0.000000 19 O 6.211069 2.614471 1.429675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590527 0.9421329 0.8589189 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229539364183 -3.020691318621 2.241649830613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.284526221020 -2.936747794072 0.100268868611 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.387425982586 1.553436139456 2.137743239196 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.080526505523 -0.709427756725 3.268570474924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.973569896127 -4.797608360278 2.946141622679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.467617612405 -0.731660384678 4.796177837595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.948184416628 -0.711600941778 -0.339665044303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.987950317821 1.726814732696 0.679452920805 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 H9 Shell 9 S 6 bf 27 - 27 1.176626638284 3.331084505126 2.825652684446 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.671649847425 -4.636478971831 -1.002407116915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.168528373449 3.942966488598 0.332372591156 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.485666386700 5.709737590647 1.088676894334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -4.909321410350 4.145762448548 -0.710899853383 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 C14 Shell 14 SP 6 bf 35 - 38 -5.160723016164 -0.971854024799 -1.542944379966 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 H15 Shell 15 S 6 bf 39 - 39 -5.834342352397 -2.750103323379 -2.288443229115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.458842037258 0.572849690197 -1.864073100632 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 O17 Shell 17 SP 6 bf 41 - 44 1.232866777725 -1.584255682957 -2.207604524603 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 S18 Shell 18 SPD 6 bf 45 - 53 2.642216968727 0.702981900886 -1.490370309223 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 5.214763514386 0.918172574542 -0.693597520910 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7618925489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065693700E-02 A.U. after 20 cycles NFock= 19 Conv=0.91D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 2 1PX 0.00171 0.03621 0.02181 0.02676 -0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00839 0.00738 -0.09754 5 2 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 7 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 8 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 9 3 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 10 1PX 0.01459 0.06247 0.03114 0.09309 0.05649 11 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 12 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 13 4 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13399 14 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 15 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13037 16 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00744 17 5 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 18 6 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 19 7 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 20 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07027 21 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 22 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 23 8 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 24 1PX 0.03572 -0.02286 0.00694 0.14016 -0.05899 25 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 26 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 27 9 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 28 10 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 29 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 30 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 33 12 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 34 13 H 1S 0.00720 -0.04804 -0.04422 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 36 1PX 0.01550 -0.07820 -0.04869 -0.08866 0.09072 37 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 38 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03914 39 15 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 40 16 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 41 17 O 1S 0.38061 -0.21633 0.61726 -0.07588 0.03557 42 1PX 0.12135 0.03937 0.10600 -0.01916 -0.03749 43 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 44 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 45 18 S 1S 0.60944 0.10620 0.10001 -0.04456 -0.02021 46 1PX 0.12712 0.26913 -0.26947 -0.00180 0.05261 47 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 48 1PZ 0.06205 0.02615 -0.14682 0.04502 -0.02514 49 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 50 1D+1 0.04293 0.02578 -0.00202 -0.00744 0.00661 51 1D-1 0.02213 -0.00054 0.02334 -0.00652 -0.00421 52 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 53 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 54 19 O 1S 0.46267 0.40692 -0.38588 -0.02776 0.07626 55 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00250 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.25411 0.31610 -0.10310 0.12726 -0.23286 2 1PX 0.10196 0.13685 -0.08783 -0.03475 -0.00723 3 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 4 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 6 1PX -0.09982 0.10035 -0.00879 0.02740 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11416 8 1PZ -0.08858 0.09586 -0.09857 0.12718 -0.14078 9 3 C 1S 0.27440 -0.24968 0.27634 0.03109 -0.13714 10 1PX 0.11088 0.08294 0.11755 0.00699 0.19290 11 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 12 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12192 13 4 C 1S 0.29091 0.27487 -0.05404 -0.15731 0.20189 14 1PX 0.03889 0.05564 0.02951 -0.02267 0.10865 15 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 16 1PZ 0.02150 0.06793 -0.00061 -0.07959 0.08434 17 5 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 18 6 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 19 7 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 20 1PX -0.19108 -0.21739 -0.07345 -0.05182 0.08653 21 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 22 1PZ -0.09952 -0.09088 -0.11059 -0.01134 -0.00700 23 8 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 24 1PX 0.08550 -0.19025 0.12505 0.08283 -0.15207 25 1PY -0.14357 0.18820 0.25557 0.04206 -0.01523 26 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 27 9 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 28 10 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 29 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 30 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14370 31 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 32 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06509 33 12 H 1S -0.14103 0.15067 0.19038 -0.00366 0.15954 34 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 35 14 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 36 1PX 0.01918 -0.08248 -0.11022 -0.07718 0.20030 37 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 38 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 39 15 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 42 1PX 0.03846 0.07467 -0.06039 0.15658 0.00900 43 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 44 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 45 18 S 1S 0.03621 -0.02965 -0.05023 0.48304 0.18346 46 1PX -0.03573 0.03715 0.00149 -0.07597 -0.00604 47 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 48 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 49 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 50 1D+1 -0.00347 0.00692 -0.00345 -0.00858 0.00189 51 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 52 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 53 1D-2 -0.00058 0.00461 -0.00454 -0.00296 0.00176 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX -0.00414 0.01109 0.01141 -0.22392 -0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02899 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05228 -0.06452 0.17653 0.04276 -0.02844 2 1PX -0.12412 -0.04550 -0.05898 0.27182 0.00265 3 1PY 0.30009 -0.15701 -0.19112 -0.01455 -0.09597 4 1PZ -0.18098 -0.22289 -0.01393 0.05138 -0.02315 5 2 C 1S -0.01958 0.09421 -0.12948 -0.10197 0.04281 6 1PX 0.13306 0.20469 0.04228 0.13311 -0.05152 7 1PY 0.20434 -0.23602 0.06860 0.13844 0.00167 8 1PZ 0.13768 -0.01701 0.23044 -0.21480 0.02401 9 3 C 1S -0.02102 0.01766 0.19868 -0.00608 -0.02200 10 1PX -0.04026 0.23088 0.13740 0.13694 0.08567 11 1PY -0.28386 -0.08680 0.15139 0.12911 0.05494 12 1PZ -0.06883 0.11495 0.11191 -0.24828 -0.05042 13 4 C 1S -0.03604 0.01083 -0.17099 -0.06862 -0.00832 14 1PX -0.21682 0.13290 -0.10665 0.15204 0.15639 15 1PY 0.05255 0.25672 0.10016 -0.18469 0.02354 16 1PZ -0.29301 0.01500 -0.11517 -0.09940 0.09050 17 5 H 1S -0.25814 -0.00496 0.17982 0.10769 0.03724 18 6 H 1S -0.25734 0.07054 -0.19352 -0.01340 0.12125 19 7 C 1S -0.10339 -0.06985 0.18698 0.04989 -0.00996 20 1PX 0.12873 -0.01823 -0.19205 0.06247 0.10216 21 1PY 0.02654 0.31615 0.04831 0.01707 -0.00394 22 1PZ 0.08537 0.01134 -0.01167 -0.18022 0.00389 23 8 C 1S -0.09972 0.02628 -0.20389 -0.05267 0.00965 24 1PX 0.05172 -0.22612 0.00383 0.13460 0.01239 25 1PY -0.13607 -0.09891 -0.15463 -0.00276 0.00255 26 1PZ 0.01243 -0.17699 0.01700 -0.14169 -0.10038 27 9 H 1S -0.18855 0.03504 0.24722 0.05798 0.02994 28 10 H 1S -0.18361 0.15482 -0.20189 -0.06590 0.01294 29 11 C 1S 0.09136 -0.04692 0.03386 0.00578 0.00103 30 1PX -0.17096 -0.19049 -0.18131 0.03874 -0.00437 31 1PY 0.19103 -0.22793 0.26202 0.11618 -0.03611 32 1PZ -0.06951 -0.16654 -0.04592 -0.06551 -0.06932 33 12 H 1S 0.09570 -0.22942 0.12377 0.06449 -0.03878 34 13 H 1S 0.18203 0.12994 0.15268 0.01078 0.02444 35 14 C 1S 0.08662 -0.01817 -0.04832 0.00250 -0.00424 36 1PX -0.24745 -0.10949 0.25783 0.10753 -0.06987 37 1PY 0.03870 0.31739 0.16770 0.01305 -0.04045 38 1PZ -0.11406 -0.00908 0.20684 -0.04945 -0.07077 39 15 H 1S 0.09854 -0.15642 -0.23345 -0.02028 0.05792 40 16 H 1S 0.18336 0.20041 -0.06819 -0.03350 0.01858 41 17 O 1S -0.02231 0.02099 0.01661 0.08216 -0.25925 42 1PX -0.04844 -0.04881 0.10753 -0.35972 0.10665 43 1PY 0.00069 -0.11719 0.04659 -0.12875 0.44947 44 1PZ 0.12385 0.10712 -0.06721 0.28539 0.21369 45 18 S 1S -0.04478 0.02683 -0.06437 0.04711 -0.02764 46 1PX -0.04500 0.01622 -0.01329 -0.13910 -0.32972 47 1PY -0.02536 0.01388 -0.03424 0.16465 -0.18627 48 1PZ 0.08930 0.11885 -0.03164 0.37498 0.03902 49 1D 0 -0.00048 0.00585 0.00424 0.01046 0.00126 50 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00193 51 1D-1 -0.01288 -0.01429 0.01517 -0.03005 0.01071 52 1D+2 0.00108 0.00133 -0.01897 0.02440 -0.05890 53 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 0.33216 55 1PX 0.03924 -0.09260 0.09428 -0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10517 -0.06848 57 1PZ 0.05967 0.04844 0.02205 0.25009 0.28044 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00163 0.04564 0.04400 -0.04625 -0.00803 2 1PX 0.01793 -0.18597 -0.02094 -0.06421 -0.13067 3 1PY -0.16139 0.19004 0.10868 0.18228 -0.31305 4 1PZ 0.15008 -0.16348 -0.00467 -0.10082 -0.19553 5 2 C 1S 0.02776 0.05374 -0.02175 0.08924 -0.05843 6 1PX -0.11913 0.07942 0.02061 0.07236 0.14871 7 1PY 0.04985 0.35217 -0.11327 -0.08454 0.02910 8 1PZ -0.06479 0.27605 -0.00857 -0.00066 0.21463 9 3 C 1S 0.03435 -0.06154 0.02826 -0.07224 -0.08707 10 1PX -0.07729 0.21603 0.10964 -0.07338 0.03750 11 1PY 0.09735 0.37083 -0.15713 0.03647 -0.28049 12 1PZ -0.03847 0.14274 0.00397 -0.05826 0.05398 13 4 C 1S -0.01958 -0.02956 0.03579 0.06214 0.00073 14 1PX 0.05712 0.10382 -0.16383 0.04345 0.13683 15 1PY -0.02881 -0.10247 0.04090 -0.09805 0.33611 16 1PZ 0.18681 0.13965 -0.23077 0.07249 0.11163 17 5 H 1S 0.13698 -0.17915 -0.05153 -0.18176 0.11099 18 6 H 1S 0.11868 0.11300 -0.19429 0.09810 0.13393 19 7 C 1S 0.02457 0.02872 -0.07791 -0.00654 0.04392 20 1PX 0.28660 0.10845 -0.15772 -0.12186 -0.02602 21 1PY 0.06490 -0.10043 -0.03861 0.05882 0.11783 22 1PZ 0.11770 0.08707 -0.18282 -0.08090 0.07487 23 8 C 1S 0.01059 -0.04800 -0.03309 -0.04107 0.04611 24 1PX 0.12798 -0.17916 -0.06590 0.10303 -0.08195 25 1PY -0.27207 0.16233 0.21250 0.05923 -0.08446 26 1PZ -0.01765 -0.09129 -0.10242 0.04500 -0.01960 27 9 H 1S 0.05112 0.28632 -0.05481 -0.04180 -0.19688 28 10 H 1S 0.02993 -0.30706 0.05820 0.08036 -0.16105 29 11 C 1S -0.00806 -0.01149 0.02049 -0.03595 0.02599 30 1PX -0.20070 0.08115 0.00463 0.29586 0.23050 31 1PY 0.20156 -0.20168 -0.24709 0.21328 0.16060 32 1PZ -0.11682 0.00768 -0.10495 0.20584 0.20223 33 12 H 1S 0.04625 -0.10208 -0.17294 0.23807 0.22667 34 13 H 1S 0.18195 -0.07466 0.01977 -0.23976 -0.20811 35 14 C 1S -0.00955 0.01146 -0.00636 0.03471 0.03104 36 1PX -0.26277 -0.11221 0.19403 0.02289 0.02241 37 1PY 0.07596 -0.02654 -0.07427 0.50511 -0.22502 38 1PZ -0.14357 -0.03224 0.02705 0.10720 0.00594 39 15 H 1S 0.05185 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-0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01371 -0.00819 -0.02313 2 1PX -0.16425 0.11137 0.03267 0.17038 0.08418 3 1PY 0.01769 -0.17155 -0.15097 0.14018 -0.12222 4 1PZ 0.17270 0.23351 -0.01228 0.07362 -0.00274 5 2 C 1S 0.01861 0.00834 -0.01036 -0.01934 0.02811 6 1PX -0.22927 -0.22338 0.09528 0.02501 -0.14672 7 1PY -0.07378 0.19447 0.17723 -0.13989 0.15681 8 1PZ 0.09932 -0.14948 -0.05785 -0.18029 0.01847 9 3 C 1S -0.02549 -0.01041 0.01150 -0.02919 0.02887 10 1PX -0.11627 0.19273 -0.28642 0.12610 0.08765 11 1PY 0.00861 -0.15028 -0.05504 0.13168 -0.13115 12 1PZ -0.01414 0.23235 0.11788 0.18622 -0.19463 13 4 C 1S 0.00333 -0.02447 -0.01580 -0.00672 -0.00552 14 1PX -0.09086 -0.17833 -0.05468 -0.09645 0.15399 15 1PY -0.05901 0.15359 0.09937 -0.12710 0.08296 16 1PZ 0.11430 -0.17855 0.17028 -0.11656 -0.10193 17 5 H 1S -0.02145 0.23320 0.10519 -0.03233 0.09920 18 6 H 1S 0.02465 -0.22904 0.06627 -0.13646 0.01971 19 7 C 1S -0.03135 0.05275 -0.03862 0.04115 0.02718 20 1PX -0.14685 0.22138 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0.95412 16 1PZ 0.96210 17 5 H 1S 0.82742 18 6 H 1S 0.85343 19 7 C 1S 1.10002 20 1PX 0.96568 21 1PY 0.96928 22 1PZ 0.97305 23 8 C 1S 1.08530 24 1PX 0.93229 25 1PY 0.94339 26 1PZ 0.93959 27 9 H 1S 0.82860 28 10 H 1S 0.85487 29 11 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06566 32 1PZ 1.10118 33 12 H 1S 0.83868 34 13 H 1S 0.83810 35 14 C 1S 1.12359 36 1PX 1.03872 37 1PY 1.14753 38 1PZ 1.01777 39 15 H 1S 0.84180 40 16 H 1S 0.83967 41 17 O 1S 1.88900 42 1PX 1.56514 43 1PY 1.57748 44 1PZ 1.59254 45 18 S 1S 1.87619 46 1PX 0.78378 47 1PY 0.86208 48 1PZ 0.82469 49 1D 0 0.05996 50 1D+1 0.09234 51 1D-1 0.03755 52 1D+2 0.10785 53 1D-2 0.16570 54 19 O 1S 1.87575 55 1PX 1.44262 56 1PY 1.66682 57 1PZ 1.64350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353732 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349592 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996967 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853429 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008030 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900574 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854869 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838101 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327614 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624152 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810144 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349592 4 C 0.003033 5 H 0.172578 6 H 0.146571 7 C -0.008030 8 C 0.099426 9 H 0.171399 10 H 0.145131 11 C -0.400742 12 H 0.161322 13 H 0.161899 14 C -0.327614 15 H 0.158195 16 H 0.160330 17 O -0.624152 18 S 1.189856 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178193 4 C 0.149604 7 C -0.008030 8 C 0.099426 11 C -0.077520 14 C -0.009088 17 O -0.624152 18 S 1.189856 19 O -0.628691 APT charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349592 4 C 0.003033 5 H 0.172578 6 H 0.146571 7 C -0.008030 8 C 0.099426 9 H 0.171399 10 H 0.145131 11 C -0.400742 12 H 0.161322 13 H 0.161899 14 C -0.327614 15 H 0.158195 16 H 0.160330 17 O -0.624152 18 S 1.189856 19 O -0.628691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178193 4 C 0.149604 7 C -0.008030 8 C 0.099426 11 C -0.077520 14 C -0.009088 17 O -0.624152 18 S 1.189856 19 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477618925489D+02 E-N=-6.237512217791D+02 KE=-3.449014885120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928032 2 O -1.109374 -1.039645 3 O -1.070090 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628319 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586166 -0.493919 15 O -0.547634 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520682 18 O -0.521182 -0.435111 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473591 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383686 24 O -0.437599 -0.394236 25 O -0.426621 -0.333422 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350530 -0.278926 29 O -0.314147 -0.337420 30 V -0.032863 -0.297195 31 V -0.015016 -0.161474 32 V 0.014978 -0.156355 33 V 0.024355 -0.268718 34 V 0.047546 -0.207652 35 V 0.079108 -0.202500 36 V 0.097069 -0.079946 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210279 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240921 47 V 0.211130 -0.227796 48 V 0.215964 -0.239376 49 V 0.219396 -0.240670 50 V 0.221909 -0.234903 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014885120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.264 15.572 98.081 20.917 3.371 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005069 0.000008709 0.000004075 2 6 -0.000015745 -0.000002479 -0.000001967 3 6 0.000018004 0.000035218 -0.000005022 4 6 0.000004339 -0.000047436 0.000026497 5 1 0.000003993 -0.000000456 -0.000002453 6 1 0.000001204 -0.000001490 0.000000306 7 6 0.000012878 -0.000004909 0.000011991 8 6 -0.000012686 0.000001600 -0.000011970 9 1 -0.000005247 0.000007808 0.000010914 10 1 0.000005276 0.000008108 -0.000002358 11 6 0.000001178 -0.000001380 -0.000000860 12 1 0.000000076 0.000000319 -0.000000038 13 1 -0.000000192 0.000000120 -0.000000293 14 6 0.000000942 0.000000584 -0.000002461 15 1 -0.000000134 -0.000000141 -0.000000248 16 1 -0.000000136 0.000000103 -0.000000265 17 8 -0.000000818 -0.000021401 0.000005171 18 16 -0.000001840 0.000016281 -0.000052136 19 8 -0.000006024 0.000000840 0.000021115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052136 RMS 0.000013163 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 0.3032 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072995 -1.592936 1.206024 2 6 0 -0.713155 -1.542251 0.051378 3 6 0 0.163381 0.824085 1.132293 4 6 0 0.519701 -0.377216 1.746895 5 1 0 0.450327 -2.537925 1.583113 6 1 0 1.243960 -0.381686 2.564177 7 6 0 -1.611373 -0.372371 -0.163860 8 6 0 -1.103371 0.917472 0.376592 9 1 0 0.576512 1.763068 1.505834 10 1 0 -0.921709 -2.445785 -0.525405 11 6 0 -1.729295 2.089653 0.194789 12 1 0 -1.366853 3.024683 0.593678 13 1 0 -2.652445 2.196619 -0.353819 14 6 0 -2.783139 -0.512775 -0.797378 15 1 0 -3.137493 -1.453421 -1.194679 16 1 0 -3.473866 0.303059 -0.961243 17 8 0 0.586392 -0.844326 -1.136009 18 16 0 1.341655 0.376826 -0.764958 19 8 0 2.706516 0.486456 -0.348230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397787 0.000000 3 C 2.419833 2.745221 0.000000 4 C 1.403589 2.398337 1.395645 0.000000 5 H 1.085164 2.165934 3.404216 2.168017 0.000000 6 H 2.163992 3.389892 2.161441 1.092026 2.498341 7 C 2.490675 1.490552 2.502253 2.862252 3.462969 8 C 2.893776 2.511627 1.477994 2.487632 3.976109 9 H 3.406784 3.834556 1.091741 2.154566 4.303537 10 H 2.171321 1.092038 3.823275 3.394111 2.517305 11 C 4.222832 3.774101 2.462275 3.681367 5.300252 12 H 4.875504 4.645245 2.733927 4.057329 5.934959 13 H 4.921571 4.231333 3.467168 4.593489 5.982876 14 C 3.652105 2.462730 3.767333 4.171385 4.497030 15 H 4.011243 2.727263 4.636550 4.815199 4.665269 16 H 4.568596 3.471613 4.228939 4.872922 5.472132 17 O 2.511795 1.893624 2.847407 2.921262 3.206309 18 S 3.061736 2.927713 2.277703 2.748380 3.847555 19 O 3.697974 3.996185 2.962006 3.149228 4.238792 6 7 8 9 10 6 H 0.000000 7 C 3.949076 0.000000 8 C 3.461691 1.487901 0.000000 9 H 2.483052 3.483506 2.193679 0.000000 10 H 4.300714 2.214813 3.486846 4.907651 0.000000 11 C 4.534508 2.490802 1.341209 2.672497 4.662732 12 H 4.722558 3.489073 2.134687 2.490054 5.601475 13 H 5.508568 2.778421 2.137603 3.751324 4.957499 14 C 5.247357 1.339437 2.499086 4.665993 2.697298 15 H 5.871519 2.135485 3.496809 5.606460 2.518414 16 H 5.929194 2.135627 2.790439 4.962222 3.776189 17 O 3.786530 2.449079 2.871793 3.711864 2.282954 18 S 3.415849 3.105316 2.752015 2.768322 3.625925 19 O 3.372663 4.406330 3.902100 3.099066 4.668345 11 12 13 14 15 11 C 0.000000 12 H 1.079240 0.000000 13 H 1.079175 1.798941 0.000000 14 C 2.977854 4.056416 2.748570 0.000000 15 H 4.057957 5.136808 3.776917 1.080847 0.000000 16 H 2.751701 3.776840 2.151573 1.081453 1.803569 17 O 3.967576 4.666499 4.511012 3.402696 3.773826 18 S 3.644945 4.024060 4.408346 4.219759 4.857698 19 O 4.747792 4.891024 5.625224 5.597902 6.215468 16 17 18 19 16 H 0.000000 17 O 4.222882 0.000000 18 S 4.820084 1.483008 0.000000 19 O 6.213416 2.624214 1.431267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652897 0.9462453 0.8608344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0990971430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.098295 0.005086 0.033904 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604100245363E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.82D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000988938 0.000642123 0.000834844 2 6 0.003611337 0.002006117 -0.004340804 3 6 0.001977989 0.000200805 -0.003536826 4 6 0.000078809 -0.001406891 0.000084300 5 1 -0.000268322 0.000021862 0.000084901 6 1 -0.000228239 0.000057484 0.000107153 7 6 -0.000032311 0.000192572 -0.000274753 8 6 0.000034154 0.000190616 -0.000087071 9 1 0.000052222 -0.000036078 -0.000063360 10 1 0.000144429 0.000031477 -0.000137093 11 6 -0.000088554 0.000053694 0.000177234 12 1 0.000006833 0.000009545 -0.000003001 13 1 -0.000034126 0.000001597 0.000058776 14 6 -0.000003360 -0.000189392 0.000227915 15 1 0.000027279 -0.000006740 -0.000016077 16 1 -0.000044283 -0.000052389 0.000097576 17 8 -0.004088198 -0.002993790 0.003423724 18 16 -0.001918564 0.001767127 0.003066250 19 8 -0.000216034 -0.000489738 0.000296311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340804 RMS 0.001395057 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 = 0.000005732 at pt 43 Maximum DWI gradient std dev = 0.037867383 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076996 -1.589931 1.208819 2 6 0 -0.694669 -1.532603 0.031259 3 6 0 0.173336 0.823707 1.115486 4 6 0 0.519779 -0.382567 1.746827 5 1 0 0.435976 -2.540024 1.589787 6 1 0 1.233106 -0.378494 2.573468 7 6 0 -1.611401 -0.371087 -0.165072 8 6 0 -1.103257 0.918267 0.376361 9 1 0 0.580219 1.760616 1.501099 10 1 0 -0.910808 -2.442147 -0.534611 11 6 0 -1.729827 2.090008 0.195528 12 1 0 -1.366370 3.025149 0.593145 13 1 0 -2.654397 2.196776 -0.350484 14 6 0 -2.783429 -0.513692 -0.796445 15 1 0 -3.136052 -1.453974 -1.196177 16 1 0 -3.477096 0.300899 -0.955632 17 8 0 0.571770 -0.854602 -1.123106 18 16 0 1.337759 0.379664 -0.759545 19 8 0 2.705953 0.484713 -0.347033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409042 0.000000 3 C 2.417362 2.735174 0.000000 4 C 1.394000 2.395964 1.404889 0.000000 5 H 1.084749 2.173077 3.407144 2.164787 0.000000 6 H 2.160194 3.392803 2.166590 1.091873 2.505047 7 C 2.494762 1.492670 2.500529 2.863113 3.460574 8 C 2.894312 2.508547 1.478153 2.490902 3.975100 9 H 3.400709 3.825057 1.091810 2.158071 4.303972 10 H 2.177517 1.092792 3.816280 3.390193 2.517235 11 C 4.222951 3.771187 2.464116 3.685225 5.298288 12 H 4.874558 4.641121 2.736764 4.062151 5.934046 13 H 4.922508 4.230193 3.468495 4.596425 5.979326 14 C 3.655325 2.467021 3.766507 4.170925 4.490512 15 H 4.015740 2.733703 4.635047 4.813968 4.658378 16 H 4.570739 3.475282 4.229481 4.872927 5.464626 17 O 2.494672 1.842854 2.826087 2.908959 3.196698 18 S 3.056679 2.900500 2.251398 2.744447 3.854497 19 O 3.692728 3.972014 2.944151 3.148933 4.248894 6 7 8 9 10 6 H 0.000000 7 C 3.948528 0.000000 8 C 3.459401 1.487882 0.000000 9 H 2.480328 3.481878 2.192869 0.000000 10 H 4.302928 2.217359 3.487018 4.902091 0.000000 11 C 4.530681 2.490190 1.340994 2.673823 4.663081 12 H 4.718446 3.488459 2.134285 2.492515 5.600955 13 H 5.504016 2.777794 2.137504 3.752510 4.959195 14 C 5.244725 1.338887 2.499792 4.665331 2.700779 15 H 5.869959 2.135505 3.497522 5.605315 2.523067 16 H 5.924704 2.134800 2.791140 4.962671 3.779867 17 O 3.785327 2.432663 2.863073 3.704847 2.250480 18 S 3.419755 3.100737 2.745712 2.755251 3.615144 19 O 3.382858 4.405116 3.901454 3.092291 4.656464 11 12 13 14 15 11 C 0.000000 12 H 1.079208 0.000000 13 H 1.079054 1.798791 0.000000 14 C 2.978815 4.057389 2.749940 0.000000 15 H 4.058832 5.137702 3.778249 1.080860 0.000000 16 H 2.753003 3.778281 2.153460 1.081699 1.803816 17 O 3.963190 4.664158 4.507328 3.388258 3.756665 18 S 3.639715 4.017546 4.405285 4.217065 4.854674 19 O 4.748420 4.890967 5.627124 5.597508 6.213579 16 17 18 19 16 H 0.000000 17 O 4.213852 0.000000 18 S 4.819490 1.497441 0.000000 19 O 6.215647 2.636435 1.432884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705612 0.9498298 0.8624348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3837981869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000147 0.000001 0.000105 Rot= 1.000000 -0.000002 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468322672737E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.88D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001944448 0.001224201 0.001450544 2 6 0.008472188 0.004529978 -0.009509798 3 6 0.004557499 0.000005162 -0.007839435 4 6 0.000180506 -0.002531570 0.000172682 5 1 -0.000606453 -0.000018790 0.000233786 6 1 -0.000488498 0.000136854 0.000312767 7 6 -0.000097832 0.000513010 -0.000546969 8 6 0.000005638 0.000370653 -0.000112243 9 1 0.000142949 -0.000108196 -0.000187382 10 1 0.000368922 0.000124133 -0.000307511 11 6 -0.000211742 0.000142245 0.000362610 12 1 0.000020369 0.000023514 -0.000019915 13 1 -0.000080550 0.000003377 0.000124996 14 6 -0.000100412 -0.000401848 0.000455730 15 1 0.000059900 -0.000015074 -0.000050945 16 1 -0.000115062 -0.000097024 0.000212184 17 8 -0.009193481 -0.006731002 0.007697321 18 16 -0.004505553 0.003898776 0.006836764 19 8 -0.000352837 -0.001068399 0.000714816 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509798 RMS 0.003118698 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 = 0.000004634 at pt 69 Maximum DWI gradient std dev = 0.012317607 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081050 -1.587102 1.211790 2 6 0 -0.676311 -1.522856 0.011046 3 6 0 0.183154 0.823451 1.098744 4 6 0 0.520019 -0.387904 1.747077 5 1 0 0.420850 -2.542177 1.596592 6 1 0 1.221689 -0.374967 2.583148 7 6 0 -1.611647 -0.369919 -0.166085 8 6 0 -1.103308 0.918985 0.376227 9 1 0 0.583723 1.758153 1.496556 10 1 0 -0.901524 -2.438979 -0.542371 11 6 0 -1.730312 2.090340 0.196253 12 1 0 -1.365832 3.025641 0.592524 13 1 0 -2.656264 2.196906 -0.347331 14 6 0 -2.783746 -0.514537 -0.795543 15 1 0 -3.134672 -1.454468 -1.197606 16 1 0 -3.480173 0.298805 -0.950456 17 8 0 0.556987 -0.865563 -1.110900 18 16 0 1.334107 0.382846 -0.754112 19 8 0 2.705557 0.483036 -0.345807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421095 0.000000 3 C 2.415362 2.725238 0.000000 4 C 1.384667 2.394395 1.414636 0.000000 5 H 1.084299 2.180995 3.410544 2.161799 0.000000 6 H 2.156607 3.396434 2.172145 1.091569 2.512258 7 C 2.499060 1.495156 2.499048 2.864353 3.457858 8 C 2.895055 2.505648 1.478561 2.494470 3.973915 9 H 3.394776 3.815684 1.091960 2.161569 4.304577 10 H 2.183627 1.093743 3.809624 3.386630 2.516840 11 C 4.223261 3.768342 2.465938 3.689273 5.296099 12 H 4.873844 4.637066 2.739572 4.067151 5.933042 13 H 4.923663 4.229098 3.469842 4.599626 5.975481 14 C 3.658803 2.471553 3.765771 4.170830 4.483645 15 H 4.020404 2.740265 4.633585 4.813053 4.651063 16 H 4.573211 3.479163 4.230182 4.873375 5.456795 17 O 2.478311 1.792155 2.806252 2.897854 3.187489 18 S 3.052150 2.873839 2.225287 2.740938 3.862074 19 O 3.687766 3.948162 2.926625 3.148853 4.259662 6 7 8 9 10 6 H 0.000000 7 C 3.947924 0.000000 8 C 3.456939 1.487880 0.000000 9 H 2.477476 3.480333 2.192125 0.000000 10 H 4.305467 2.219656 3.487186 4.896846 0.000000 11 C 4.526513 2.489628 1.340745 2.675050 4.663388 12 H 4.714020 3.487943 2.133940 2.494907 5.600504 13 H 5.499159 2.777168 2.137355 3.753656 4.960704 14 C 5.241998 1.338263 2.500381 4.664621 2.703763 15 H 5.868330 2.135389 3.498095 5.604097 2.526963 16 H 5.920121 2.133967 2.791809 4.963145 3.783045 17 O 3.785301 2.416881 2.855300 3.699112 2.219486 18 S 3.424065 3.096757 2.739727 2.742271 3.606325 19 O 3.393643 4.404326 3.901133 3.085840 4.646272 11 12 13 14 15 11 C 0.000000 12 H 1.079196 0.000000 13 H 1.078993 1.798706 0.000000 14 C 2.979727 4.058334 2.751194 0.000000 15 H 4.059647 5.138554 3.779467 1.080867 0.000000 16 H 2.754369 3.779796 2.155312 1.081912 1.804002 17 O 3.959514 4.662655 4.504080 3.373895 3.739341 18 S 3.634473 4.010918 4.402198 4.214705 4.852051 19 O 4.749125 4.890963 5.629074 5.597309 6.211905 16 17 18 19 16 H 0.000000 17 O 4.204778 0.000000 18 S 4.819015 1.513188 0.000000 19 O 6.217942 2.649611 1.434442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753821 0.9531888 0.8638652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6470300662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223317658782E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002886557 0.001752054 0.002075429 2 6 0.013590593 0.007242743 -0.014902606 3 6 0.007315233 -0.000201158 -0.012363982 4 6 0.000346561 -0.003657930 0.000419325 5 1 -0.000997568 -0.000071388 0.000393917 6 1 -0.000786503 0.000235835 0.000561356 7 6 -0.000246093 0.000801788 -0.000715763 8 6 -0.000103146 0.000521313 -0.000127081 9 1 0.000225653 -0.000165762 -0.000291648 10 1 0.000533370 0.000200979 -0.000427745 11 6 -0.000320424 0.000227879 0.000563784 12 1 0.000037635 0.000039074 -0.000041975 13 1 -0.000126168 0.000003840 0.000194118 14 6 -0.000227152 -0.000601506 0.000688494 15 1 0.000091870 -0.000022396 -0.000084795 16 1 -0.000182671 -0.000145956 0.000318475 17 8 -0.014602198 -0.011167111 0.011717359 18 16 -0.007042428 0.006677324 0.010785345 19 8 -0.000393122 -0.001669621 0.001237994 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902606 RMS 0.004940315 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006570841 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084943 -1.584562 1.214633 2 6 0 -0.657945 -1.513036 -0.009068 3 6 0 0.193065 0.823147 1.082013 4 6 0 0.520404 -0.392923 1.747616 5 1 0 0.404842 -2.544355 1.603427 6 1 0 1.209525 -0.371092 2.593308 7 6 0 -1.612009 -0.368832 -0.166965 8 6 0 -1.103466 0.919642 0.376079 9 1 0 0.587347 1.755687 1.491862 10 1 0 -0.893399 -2.435981 -0.549061 11 6 0 -1.730742 2.090660 0.197017 12 1 0 -1.365189 3.026203 0.591758 13 1 0 -2.658185 2.196960 -0.344105 14 6 0 -2.784085 -0.515350 -0.794619 15 1 0 -3.133243 -1.454926 -1.199021 16 1 0 -3.483230 0.296639 -0.945443 17 8 0 0.542214 -0.877108 -1.099266 18 16 0 1.330536 0.386355 -0.748643 19 8 0 2.705228 0.481336 -0.344499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433333 0.000000 3 C 2.413782 2.715221 0.000000 4 C 1.376118 2.393554 1.424432 0.000000 5 H 1.083835 2.189355 3.414204 2.159352 0.000000 6 H 2.153587 3.400565 2.177937 1.091128 2.520010 7 C 2.503290 1.498123 2.497810 2.865901 3.454689 8 C 2.895950 2.502948 1.479407 2.498178 3.972486 9 H 3.389178 3.806322 1.092275 2.164813 4.305358 10 H 2.189220 1.094924 3.802989 3.383438 2.516025 11 C 4.223685 3.765633 2.467963 3.693265 5.293588 12 H 4.873398 4.633128 2.742619 4.072087 5.931913 13 H 4.924868 4.228153 3.471426 4.602849 5.971187 14 C 3.662190 2.476477 3.765202 4.171043 4.476242 15 H 4.024830 2.747083 4.632177 4.812448 4.643126 16 H 4.575665 3.483383 4.231186 4.874131 5.448403 17 O 2.462462 1.741642 2.787606 2.887845 3.178543 18 S 3.048027 2.847580 2.199074 2.737681 3.870169 19 O 3.683031 3.924406 2.909078 3.148766 4.270948 6 7 8 9 10 6 H 0.000000 7 C 3.947172 0.000000 8 C 3.454276 1.487843 0.000000 9 H 2.474566 3.478858 2.191527 0.000000 10 H 4.308195 2.221599 3.487150 4.891631 0.000000 11 C 4.521903 2.489113 1.340457 2.676261 4.663503 12 H 4.709243 3.487527 2.133686 2.497358 5.599956 13 H 5.493857 2.776535 2.137138 3.754860 4.961916 14 C 5.239063 1.337602 2.500843 4.663921 2.706255 15 H 5.866523 2.135156 3.498501 5.602828 2.530181 16 H 5.915283 2.133155 2.792460 4.963756 3.785704 17 O 3.786352 2.401710 2.848371 3.694264 2.189474 18 S 3.428849 3.093094 2.733818 2.728967 3.598792 19 O 3.405066 4.403731 3.900961 3.079223 4.637101 11 12 13 14 15 11 C 0.000000 12 H 1.079208 0.000000 13 H 1.079010 1.798700 0.000000 14 C 2.980631 4.059298 2.752351 0.000000 15 H 4.060433 5.139399 3.780586 1.080859 0.000000 16 H 2.755892 3.781482 2.157203 1.082071 1.804099 17 O 3.956555 4.661929 4.501412 3.359754 3.721936 18 S 3.629099 4.004049 4.399072 4.212516 4.849585 19 O 4.749842 4.890933 5.631125 5.597192 6.210239 16 17 18 19 16 H 0.000000 17 O 4.195897 0.000000 18 S 4.818623 1.529943 0.000000 19 O 6.220311 2.663395 1.436013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798656 0.9564058 0.8651744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8970209954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126325598848E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003556110 0.002036124 0.002453559 2 6 0.018008225 0.009591485 -0.019428363 3 6 0.009858700 -0.000447205 -0.016367889 4 6 0.000556160 -0.004369595 0.000755590 5 1 -0.001387733 -0.000114091 0.000528987 6 1 -0.001088064 0.000342688 0.000803273 7 6 -0.000371094 0.001017870 -0.000833792 8 6 -0.000202046 0.000623923 -0.000211862 9 1 0.000321511 -0.000215731 -0.000415463 10 1 0.000629085 0.000262310 -0.000493982 11 6 -0.000382638 0.000305132 0.000800821 12 1 0.000059670 0.000055869 -0.000069697 13 1 -0.000173076 -0.000001215 0.000274222 14 6 -0.000347075 -0.000788201 0.000941636 15 1 0.000126899 -0.000030379 -0.000115077 16 1 -0.000248808 -0.000198404 0.000418033 17 8 -0.019134403 -0.015403667 0.014760810 18 16 -0.009328985 0.009624690 0.014442202 19 8 -0.000452438 -0.002291605 0.001756991 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428363 RMS 0.006529795 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 = 0.000006724 at pt 27 Maximum DWI gradient std dev = 0.005463094 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088543 -1.582354 1.217142 2 6 0 -0.639552 -1.503211 -0.028899 3 6 0 0.203264 0.822667 1.065144 4 6 0 0.520912 -0.397416 1.748373 5 1 0 0.387769 -2.546502 1.610244 6 1 0 1.196416 -0.366780 2.603994 7 6 0 -1.612386 -0.367800 -0.167784 8 6 0 -1.103657 0.920250 0.375821 9 1 0 0.591478 1.753200 1.486514 10 1 0 -0.886163 -2.432994 -0.554921 11 6 0 -1.731115 2.090979 0.197883 12 1 0 -1.364390 3.026860 0.590811 13 1 0 -2.660291 2.196903 -0.340521 14 6 0 -2.784447 -0.516177 -0.793614 15 1 0 -3.131667 -1.455389 -1.200467 16 1 0 -3.486418 0.294265 -0.940303 17 8 0 0.527636 -0.889148 -1.088189 18 16 0 1.326903 0.390203 -0.743031 19 8 0 2.704885 0.479513 -0.343101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445339 0.000000 3 C 2.412549 2.704991 0.000000 4 C 1.368658 2.393356 1.433982 0.000000 5 H 1.083350 2.197870 3.417964 2.157632 0.000000 6 H 2.151362 3.405052 2.183849 1.090565 2.528366 7 C 2.507254 1.501617 2.496778 2.867663 3.450905 8 C 2.896928 2.500471 1.480787 2.501872 3.970708 9 H 3.383996 3.796857 1.092774 2.167649 4.306303 10 H 2.194048 1.096363 3.796154 3.380621 2.514702 11 C 4.224148 3.763129 2.470340 3.696993 5.290620 12 H 4.873209 4.629360 2.746088 4.076761 5.930571 13 H 4.925970 4.227450 3.473379 4.605868 5.966242 14 C 3.665236 2.481855 3.764824 4.171474 4.468077 15 H 4.028735 2.754178 4.630798 4.812098 4.634334 16 H 4.577840 3.488011 4.232585 4.875047 5.439170 17 O 2.447017 1.691596 2.769904 2.878876 3.169847 18 S 3.044142 2.821692 2.172346 2.734421 3.878674 19 O 3.678437 3.900664 2.891196 3.148493 4.282680 6 7 8 9 10 6 H 0.000000 7 C 3.946152 0.000000 8 C 3.451309 1.487744 0.000000 9 H 2.471645 3.477406 2.191102 0.000000 10 H 4.311046 2.223129 3.486808 4.886215 0.000000 11 C 4.516679 2.488655 1.340139 2.677518 4.663367 12 H 4.703980 3.487217 2.133544 2.499983 5.599233 13 H 5.487880 2.775904 2.136843 3.756185 4.962806 14 C 5.235774 1.336940 2.501191 4.663253 2.708256 15 H 5.864409 2.134831 3.498738 5.601492 2.532732 16 H 5.909987 2.132396 2.793133 4.964591 3.787848 17 O 3.788450 2.387183 2.842246 3.689875 2.160246 18 S 3.434040 3.089481 2.727710 2.714679 3.592143 19 O 3.417171 4.403124 3.900780 3.071849 4.628520 11 12 13 14 15 11 C 0.000000 12 H 1.079237 0.000000 13 H 1.079104 1.798768 0.000000 14 C 2.981583 4.060333 2.753454 0.000000 15 H 4.061238 5.140282 3.781658 1.080838 0.000000 16 H 2.757669 3.783436 2.159225 1.082172 1.804112 17 O 3.954377 4.661966 4.499510 3.346009 3.704556 18 S 3.623456 3.996768 4.395895 4.210378 4.847092 19 O 4.750535 4.890825 5.633342 5.597064 6.208402 16 17 18 19 16 H 0.000000 17 O 4.187477 0.000000 18 S 4.818317 1.547482 0.000000 19 O 6.222797 2.677462 1.437621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841303 0.9595582 0.8663988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1406150251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557126244092E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003772042 0.002043647 0.002420578 2 6 0.020902764 0.011091805 -0.022148116 3 6 0.011903913 -0.000785947 -0.019326182 4 6 0.000743023 -0.004452769 0.001051699 5 1 -0.001722417 -0.000133138 0.000615340 6 1 -0.001357557 0.000444540 0.000996668 7 6 -0.000386289 0.001144925 -0.000929580 8 6 -0.000215802 0.000672689 -0.000411267 9 1 0.000437458 -0.000251072 -0.000567477 10 1 0.000657419 0.000306190 -0.000509022 11 6 -0.000384589 0.000364769 0.001078969 12 1 0.000086391 0.000072261 -0.000100846 13 1 -0.000221353 -0.000012843 0.000369501 14 6 -0.000440814 -0.000966482 0.001214150 15 1 0.000164443 -0.000039899 -0.000139827 16 1 -0.000311129 -0.000253145 0.000511873 17 8 -0.021757820 -0.018584170 0.016269524 18 16 -0.011267248 0.012268605 0.017410689 19 8 -0.000602436 -0.002929966 0.002193326 ------------------------------------------------------------------- Cartesian Forces: Max 0.022148116 RMS 0.007615052 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004709530 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51567 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091769 -1.580453 1.219207 2 6 0 -0.621253 -1.493495 -0.048240 3 6 0 0.213967 0.821909 1.047882 4 6 0 0.521502 -0.401281 1.749258 5 1 0 0.369378 -2.548541 1.617043 6 1 0 1.182084 -0.361912 2.615267 7 6 0 -1.612686 -0.366801 -0.168605 8 6 0 -1.103790 0.920824 0.375362 9 1 0 0.596489 1.750672 1.480011 10 1 0 -0.879662 -2.429959 -0.560111 11 6 0 -1.731423 2.091302 0.198923 12 1 0 -1.363369 3.027629 0.589644 13 1 0 -2.662714 2.196702 -0.336248 14 6 0 -2.784835 -0.517073 -0.792464 15 1 0 -3.129854 -1.455905 -1.201980 16 1 0 -3.489888 0.291546 -0.934736 17 8 0 0.513517 -0.901608 -1.077756 18 16 0 1.323061 0.394446 -0.737143 19 8 0 2.704437 0.477451 -0.341594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456840 0.000000 3 C 2.411560 2.694471 0.000000 4 C 1.362376 2.393704 1.443156 0.000000 5 H 1.082837 2.206273 3.421700 2.156698 0.000000 6 H 2.150026 3.409806 2.189835 1.089904 2.537378 7 C 2.510804 1.505612 2.495903 2.869520 3.446318 8 C 2.897900 2.498243 1.482751 2.505419 3.968437 9 H 3.379223 3.787224 1.093462 2.170027 4.307388 10 H 2.198025 1.098067 3.788972 3.378162 2.512800 11 C 4.224547 3.760896 2.473183 3.700295 5.287020 12 H 4.873212 4.625819 2.750122 4.081038 5.928882 13 H 4.926816 4.227064 3.475797 4.608479 5.960391 14 C 3.667757 2.487640 3.764646 4.172004 4.458884 15 H 4.031937 2.761450 4.629412 4.811905 4.624432 16 H 4.579532 3.493037 4.234454 4.875969 5.428776 17 O 2.432024 1.642540 2.752922 2.870958 3.161504 18 S 3.040331 2.796296 2.144558 2.730910 3.887529 19 O 3.673841 3.876971 2.872584 3.147863 4.294810 6 7 8 9 10 6 H 0.000000 7 C 3.944706 0.000000 8 C 3.447870 1.487566 0.000000 9 H 2.468753 3.475928 2.190855 0.000000 10 H 4.314005 2.224235 3.486129 4.880450 0.000000 11 C 4.510599 2.488262 1.339803 2.678878 4.662986 12 H 4.698028 3.487013 2.133524 2.502881 5.598319 13 H 5.480914 2.775286 2.136468 3.757678 4.963404 14 C 5.231935 1.336306 2.501455 4.662634 2.709761 15 H 5.861826 2.134435 3.498826 5.600075 2.534588 16 H 5.903969 2.131728 2.793888 4.965735 3.789487 17 O 3.791659 2.373460 2.836987 3.685600 2.131844 18 S 3.439565 3.085667 2.721093 2.698708 3.586167 19 O 3.430032 4.402299 3.900410 3.063132 4.620233 11 12 13 14 15 11 C 0.000000 12 H 1.079275 0.000000 13 H 1.079268 1.798893 0.000000 14 C 2.982641 4.061490 2.754564 0.000000 15 H 4.062120 5.141252 3.782757 1.080809 0.000000 16 H 2.759801 3.785759 2.161487 1.082223 1.804059 17 O 3.953123 4.662813 4.498644 3.332924 3.687387 18 S 3.617377 3.988850 4.392635 4.208175 4.844412 19 O 4.751161 4.890568 5.635793 5.596827 6.206213 16 17 18 19 16 H 0.000000 17 O 4.179871 0.000000 18 S 4.818102 1.565610 0.000000 19 O 6.225435 2.691444 1.439287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882814 0.9627187 0.8675693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3830345891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103249279190E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003514339 0.001860113 0.002019957 2 6 0.021690961 0.011417470 -0.022555413 3 6 0.013271522 -0.001205570 -0.021013239 4 6 0.000838367 -0.003950629 0.001189833 5 1 -0.001960398 -0.000120901 0.000646465 6 1 -0.001567985 0.000531090 0.001111514 7 6 -0.000260622 0.001183798 -0.001010676 8 6 -0.000084189 0.000673726 -0.000723020 9 1 0.000566598 -0.000268010 -0.000738260 10 1 0.000620261 0.000323326 -0.000476433 11 6 -0.000324684 0.000396240 0.001392822 12 1 0.000116958 0.000085691 -0.000131034 13 1 -0.000268747 -0.000029561 0.000479834 14 6 -0.000497815 -0.001140492 0.001496881 15 1 0.000200829 -0.000051572 -0.000155811 16 1 -0.000364748 -0.000306670 0.000597439 17 8 -0.021844597 -0.020155403 0.015914712 18 16 -0.012770163 0.014333334 0.019446499 19 8 -0.000875888 -0.003575981 0.002507933 ------------------------------------------------------------------- Cartesian Forces: Max 0.022555413 RMS 0.008045882 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 = 0.000010595 at pt 19 Maximum DWI gradient std dev = 0.004270969 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.81881 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094559 -1.578779 1.220795 2 6 0 -0.603347 -1.484093 -0.066811 3 6 0 0.225452 0.820780 1.029845 4 6 0 0.522119 -0.404478 1.750166 5 1 0 0.349319 -2.550364 1.623911 6 1 0 1.166124 -0.356306 2.627216 7 6 0 -1.612824 -0.365815 -0.169484 8 6 0 -1.103743 0.921382 0.374598 9 1 0 0.602792 1.748073 1.471806 10 1 0 -0.873886 -2.426925 -0.564695 11 6 0 -1.731650 2.091631 0.200238 12 1 0 -1.362021 3.028524 0.588214 13 1 0 -2.665615 2.196318 -0.330843 14 6 0 -2.785250 -0.518108 -0.791078 15 1 0 -3.127708 -1.456542 -1.203577 16 1 0 -3.493803 0.288319 -0.928409 17 8 0 0.500267 -0.914428 -1.068206 18 16 0 1.318843 0.399215 -0.730807 19 8 0 2.703780 0.474991 -0.339937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467641 0.000000 3 C 2.410701 2.683654 0.000000 4 C 1.357212 2.394504 1.451941 0.000000 5 H 1.082304 2.214283 3.425328 2.156531 0.000000 6 H 2.149584 3.414778 2.195903 1.089165 2.547092 7 C 2.513825 1.510010 2.495127 2.871330 3.440716 8 C 2.898756 2.496307 1.485337 2.508689 3.965500 9 H 3.374797 3.777434 1.094343 2.171973 4.308589 10 H 2.201185 1.100006 3.781361 3.376049 2.510272 11 C 4.224748 3.759014 2.476602 3.703014 5.282556 12 H 4.873297 4.622591 2.754857 4.084803 5.926663 13 H 4.927221 4.227066 3.478770 4.610465 5.953308 14 C 3.669600 2.493670 3.764666 4.172472 4.448344 15 H 4.034294 2.768645 4.627964 4.811722 4.613117 16 H 4.580555 3.498361 4.236877 4.876716 5.416830 17 O 2.417744 1.595391 2.736473 2.864218 3.153817 18 S 3.036459 2.771742 2.114975 2.726889 3.896754 19 O 3.669044 3.853530 2.852715 3.146687 4.307314 6 7 8 9 10 6 H 0.000000 7 C 3.942610 0.000000 8 C 3.443700 1.487302 0.000000 9 H 2.465913 3.474380 2.190786 0.000000 10 H 4.317105 2.224948 3.485150 4.874272 0.000000 11 C 4.503301 2.487942 1.339459 2.680399 4.662428 12 H 4.691068 3.486911 2.133632 2.506148 5.597267 13 H 5.472497 2.774695 2.136013 3.759382 4.963804 14 C 5.227263 1.335723 2.501680 4.662087 2.710746 15 H 5.858540 2.133988 3.498799 5.598559 2.535651 16 H 5.896858 2.131183 2.794814 4.967294 3.790621 17 O 3.796183 2.360896 2.832795 3.681179 2.104630 18 S 3.445353 3.081400 2.713577 2.680233 3.580882 19 O 3.443753 4.401031 3.899622 3.052424 4.612084 11 12 13 14 15 11 C 0.000000 12 H 1.079314 0.000000 13 H 1.079489 1.799052 0.000000 14 C 2.983877 4.062835 2.755765 0.000000 15 H 4.063152 5.142371 3.783990 1.080782 0.000000 16 H 2.762419 3.788583 2.164125 1.082235 1.803964 17 O 3.953074 4.664623 4.499250 3.320917 3.670751 18 S 3.610627 3.979964 4.389244 4.205793 4.841400 19 O 4.751668 4.890064 5.638568 5.596358 6.203462 16 17 18 19 16 H 0.000000 17 O 4.173576 0.000000 18 S 4.817977 1.584159 0.000000 19 O 6.228256 2.704871 1.441031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924014 0.9659576 0.8687097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6271382300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151036282169E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002856770 0.001599941 0.001429182 2 6 0.020093266 0.010420339 -0.020570340 3 6 0.013850808 -0.001635944 -0.021387341 4 6 0.000794639 -0.003042015 0.001098744 5 1 -0.002071771 -0.000074688 0.000629734 6 1 -0.001698043 0.000594507 0.001128543 7 6 -0.000012688 0.001143236 -0.001070889 8 6 0.000225000 0.000638947 -0.001122204 9 1 0.000692702 -0.000264572 -0.000904285 10 1 0.000520597 0.000302254 -0.000400462 11 6 -0.000205852 0.000388652 0.001733094 12 1 0.000150210 0.000093260 -0.000154918 13 1 -0.000311147 -0.000048793 0.000601451 14 6 -0.000514982 -0.001308016 0.001777167 15 1 0.000230226 -0.000065626 -0.000157882 16 1 -0.000402799 -0.000353891 0.000667295 17 8 -0.019199033 -0.019887211 0.013620305 18 16 -0.013730414 0.015716354 0.020386493 19 8 -0.001267490 -0.004216737 0.002696311 ------------------------------------------------------------------- Cartesian Forces: Max 0.021387341 RMS 0.007795184 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= -0.0014242134 Current lowest Hessian eigenvalue = 0.0001626383 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.004575703 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 2.12187 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096809 -1.577225 1.221936 2 6 0 -0.586407 -1.475375 -0.084160 3 6 0 0.238064 0.819187 1.010521 4 6 0 0.522677 -0.406964 1.750953 5 1 0 0.327160 -2.551795 1.631060 6 1 0 1.147993 -0.349685 2.639907 7 6 0 -1.612705 -0.364824 -0.170481 8 6 0 -1.103329 0.921946 0.373369 9 1 0 0.610902 1.745380 1.461238 10 1 0 -0.869005 -2.424078 -0.568607 11 6 0 -1.731758 2.091956 0.201988 12 1 0 -1.360175 3.029554 0.586472 13 1 0 -2.669220 2.195692 -0.323638 14 6 0 -2.785701 -0.519378 -0.789324 15 1 0 -3.125127 -1.457400 -1.205222 16 1 0 -3.498353 0.284368 -0.920922 17 8 0 0.488574 -0.927539 -1.060012 18 16 0 1.314041 0.404746 -0.723817 19 8 0 2.702767 0.471884 -0.338045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477512 0.000000 3 C 2.409863 2.672657 0.000000 4 C 1.353047 2.395665 1.460373 0.000000 5 H 1.081772 2.221545 3.428779 2.157058 0.000000 6 H 2.149997 3.419921 2.202073 1.088365 2.557504 7 C 2.516184 1.514617 2.494392 2.872898 3.433871 8 C 2.899354 2.494732 1.488575 2.511501 3.961686 9 H 3.370647 3.767634 1.095439 2.173546 4.309879 10 H 2.203634 1.102084 3.773330 3.374299 2.507122 11 C 4.224553 3.757601 2.480699 3.704913 5.276914 12 H 4.873298 4.619832 2.760418 4.087885 5.923657 13 H 4.926928 4.227552 3.482391 4.611503 5.944558 14 C 3.670568 2.499617 3.764884 4.172651 4.436088 15 H 4.035632 2.775284 4.626383 4.811327 4.600052 16 H 4.580673 3.503755 4.239967 4.877043 5.402868 17 O 2.404757 1.551771 2.720462 2.858966 3.147401 18 S 3.032461 2.748767 2.082647 2.722062 3.906471 19 O 3.663797 3.830789 2.830903 3.144691 4.320130 6 7 8 9 10 6 H 0.000000 7 C 3.939538 0.000000 8 C 3.438413 1.486947 0.000000 9 H 2.463133 3.472736 2.190911 0.000000 10 H 4.320411 2.225337 3.483978 4.867728 0.000000 11 C 4.494222 2.487704 1.339112 2.682141 4.661837 12 H 4.682601 3.486911 2.133869 2.509873 5.596209 13 H 5.461928 2.774152 2.135478 3.761351 4.964178 14 C 5.221338 1.335205 2.501928 4.661659 2.711147 15 H 5.854195 2.133502 3.498700 5.596938 2.535711 16 H 5.888129 2.130793 2.796040 4.969429 3.791210 17 O 3.802387 2.350167 2.830076 3.676433 2.079454 18 S 3.451286 3.076404 2.704624 2.658227 3.576595 19 O 3.458395 4.399029 3.898080 3.038932 4.604054 11 12 13 14 15 11 C 0.000000 12 H 1.079348 0.000000 13 H 1.079758 1.799228 0.000000 14 C 2.985391 4.064462 2.757179 0.000000 15 H 4.064437 5.143732 3.785515 1.080771 0.000000 16 H 2.765711 3.792109 2.167342 1.082219 1.803851 17 O 3.954728 4.667694 4.502053 3.310701 3.655225 18 S 3.602872 3.969623 4.385659 4.203116 4.837929 19 O 4.751977 4.889162 5.641805 5.595493 6.199878 16 17 18 19 16 H 0.000000 17 O 4.169370 0.000000 18 S 4.817933 1.602937 0.000000 19 O 6.231276 2.717034 1.442875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965377 0.9693469 0.8698366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8723802590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195071052678E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001893539 0.001346104 0.000862063 2 6 0.016262017 0.008184265 -0.016538929 3 6 0.013542733 -0.001968271 -0.020440243 4 6 0.000591716 -0.001926495 0.000758415 5 1 -0.002032494 0.000003915 0.000580722 6 1 -0.001725655 0.000627642 0.001034537 7 6 0.000310778 0.001028442 -0.001100900 8 6 0.000708491 0.000580391 -0.001576903 9 1 0.000791225 -0.000239285 -0.001029963 10 1 0.000368412 0.000237379 -0.000289002 11 6 -0.000031878 0.000332398 0.002087983 12 1 0.000184289 0.000091940 -0.000166179 13 1 -0.000342123 -0.000067502 0.000726952 14 6 -0.000496569 -0.001456537 0.002039384 15 1 0.000244763 -0.000081991 -0.000138503 16 1 -0.000416679 -0.000388048 0.000708805 17 8 -0.014116592 -0.017857485 0.009658626 18 16 -0.013999131 0.016385121 0.020049154 19 8 -0.001736842 -0.004831983 0.002773979 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440243 RMS 0.006961067 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005445781 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30290 NET REACTION COORDINATE UP TO THIS POINT = 2.42477 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098267 -1.575662 1.222726 2 6 0 -0.571426 -1.467995 -0.099521 3 6 0 0.252108 0.817057 0.989452 4 6 0 0.523030 -0.408623 1.751386 5 1 0 0.302609 -2.552519 1.638865 6 1 0 1.127187 -0.341683 2.653181 7 6 0 -1.612192 -0.363827 -0.171673 8 6 0 -1.102246 0.922537 0.371409 9 1 0 0.621390 1.742621 1.447609 10 1 0 -0.865406 -2.421784 -0.571627 11 6 0 -1.731667 2.092248 0.204442 12 1 0 -1.357549 3.030708 0.584414 13 1 0 -2.673832 2.194745 -0.313598 14 6 0 -2.786201 -0.521018 -0.786986 15 1 0 -3.122043 -1.458646 -1.206721 16 1 0 -3.503721 0.279417 -0.911826 17 8 0 0.479593 -0.940780 -1.053980 18 16 0 1.308426 0.411396 -0.715999 19 8 0 2.701188 0.467734 -0.335782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486075 0.000000 3 C 2.408982 2.661867 0.000000 4 C 1.349773 2.397073 1.468412 0.000000 5 H 1.081285 2.227581 3.431958 2.158133 0.000000 6 H 2.151182 3.425089 2.208266 1.087530 2.568377 7 C 2.517651 1.519074 2.493654 2.873906 3.425622 8 C 2.899479 2.493630 1.492440 2.513533 3.956777 9 H 3.366784 3.758254 1.096788 2.174811 4.311197 10 H 2.205513 1.104093 3.765089 3.372975 2.503523 11 C 4.223640 3.756845 2.485501 3.705543 5.269698 12 H 4.872935 4.617801 2.766821 4.089915 5.919495 13 H 4.925525 4.228664 3.486702 4.611032 5.933619 14 C 3.670337 2.504915 3.765302 4.172167 4.421821 15 H 4.035629 2.780580 4.624596 4.810354 4.584993 16 H 4.579515 3.508795 4.243839 4.876559 5.386469 17 O 2.394133 1.514459 2.705061 2.855723 3.143317 18 S 3.028454 2.728735 2.046688 2.716112 3.916866 19 O 3.657815 3.809575 2.806468 3.141439 4.332936 6 7 8 9 10 6 H 0.000000 7 C 3.935033 0.000000 8 C 3.431488 1.486511 0.000000 9 H 2.460397 3.471035 2.191270 0.000000 10 H 4.323960 2.225498 3.482800 4.861084 0.000000 11 C 4.482565 2.487578 1.338758 2.684135 4.661457 12 H 4.671909 3.487030 2.134229 2.514055 5.595383 13 H 5.448210 2.773718 2.134860 3.763610 4.964808 14 C 5.213590 1.334772 2.502286 4.661454 2.710856 15 H 5.848282 2.132980 3.498586 5.595253 2.534441 16 H 5.877104 2.130604 2.797745 4.972368 3.791165 17 O 3.810687 2.342414 2.829471 3.671334 2.057926 18 S 3.457072 3.070386 2.693522 2.631611 3.573974 19 O 3.473691 4.395869 3.895263 3.021818 4.596251 11 12 13 14 15 11 C 0.000000 12 H 1.079375 0.000000 13 H 1.080068 1.799407 0.000000 14 C 2.987329 4.066515 2.759002 0.000000 15 H 4.066125 5.145474 3.787588 1.080792 0.000000 16 H 2.769944 3.796630 2.171422 1.082182 1.803747 17 O 3.958858 4.672488 4.508190 3.303467 3.641880 18 S 3.593695 3.957182 4.381854 4.200048 4.833933 19 O 4.751957 4.887631 5.645698 5.593983 6.195118 16 17 18 19 16 H 0.000000 17 O 4.168439 0.000000 18 S 4.817938 1.621596 0.000000 19 O 6.234436 2.726757 1.444827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006644 0.9729482 0.8709584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1127146420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232417744222E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724911 0.001140116 0.000497704 2 6 0.011072132 0.005183710 -0.011405600 3 6 0.012232778 -0.002057964 -0.018126701 4 6 0.000240185 -0.000790916 0.000210141 5 1 -0.001828513 0.000105427 0.000517534 6 1 -0.001624814 0.000621794 0.000825645 7 6 0.000655106 0.000833054 -0.001103209 8 6 0.001302275 0.000506714 -0.002040718 9 1 0.000826811 -0.000190463 -0.001065367 10 1 0.000194254 0.000140191 -0.000161851 11 6 0.000186665 0.000225092 0.002435005 12 1 0.000215141 0.000078748 -0.000156304 13 1 -0.000351235 -0.000081626 0.000841607 14 6 -0.000452353 -0.001561607 0.002262351 15 1 0.000234384 -0.000100048 -0.000088242 16 1 -0.000396589 -0.000400209 0.000705858 17 8 -0.007644774 -0.014536753 0.004909498 18 16 -0.013383547 0.016269084 0.018180905 19 8 -0.002202817 -0.005384344 0.002761744 ------------------------------------------------------------------- Cartesian Forces: Max 0.018180905 RMS 0.005785330 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006710350 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 2.72729 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098425 -1.573949 1.223367 2 6 0 -0.559643 -1.462812 -0.111950 3 6 0 0.267364 0.814508 0.966903 4 6 0 0.522916 -0.409218 1.751105 5 1 0 0.276171 -2.552014 1.647785 6 1 0 1.103959 -0.332069 2.666173 7 6 0 -1.611079 -0.362896 -0.173180 8 6 0 -1.100087 0.923170 0.368342 9 1 0 0.634382 1.740003 1.430861 10 1 0 -0.863493 -2.420541 -0.573493 11 6 0 -1.731235 2.092447 0.207991 12 1 0 -1.353777 3.031889 0.582260 13 1 0 -2.679712 2.193426 -0.299425 14 6 0 -2.786761 -0.523191 -0.783771 15 1 0 -3.118590 -1.460534 -1.207492 16 1 0 -3.509909 0.273267 -0.900839 17 8 0 0.474869 -0.953779 -1.051023 18 16 0 1.301899 0.419507 -0.707518 19 8 0 2.698778 0.461977 -0.332972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492808 0.000000 3 C 2.408120 2.652179 0.000000 4 C 1.347331 2.398534 1.475732 0.000000 5 H 1.080895 2.231952 3.434698 2.159429 0.000000 6 H 2.152918 3.429886 2.214057 1.086698 2.578857 7 C 2.517816 1.522853 2.492913 2.873839 3.416118 8 C 2.898811 2.493125 1.496664 2.514245 3.950691 9 H 3.363419 3.750199 1.098409 2.175806 4.312399 10 H 2.206968 1.105708 3.757286 3.372137 2.500039 11 C 4.221505 3.756975 2.490677 3.704149 5.260580 12 H 4.871720 4.616808 2.773595 4.090158 5.913717 13 H 4.922403 4.230593 3.491455 4.608172 5.920141 14 C 3.668377 2.508842 3.765896 4.170437 4.405694 15 H 4.033748 2.783600 4.622607 4.808236 4.568188 16 H 4.576520 3.512889 4.248434 4.874656 5.367690 17 O 2.387294 1.487006 2.691082 2.854956 3.142833 18 S 3.024985 2.713515 2.007480 2.708953 3.928040 19 O 3.650894 3.790906 2.779519 3.136356 4.344716 6 7 8 9 10 6 H 0.000000 7 C 3.928652 0.000000 8 C 3.422495 1.486043 0.000000 9 H 2.457637 3.469472 2.191928 0.000000 10 H 4.327588 2.225542 3.481872 4.855018 0.000000 11 C 4.467579 2.487657 1.338383 2.686219 4.661626 12 H 4.658259 3.487329 2.134670 2.518307 5.595099 13 H 5.430383 2.773571 2.134169 3.765993 4.966131 14 C 5.203493 1.334445 2.502837 4.661638 2.709818 15 H 5.840260 2.132417 3.498522 5.593671 2.531607 16 H 5.863257 2.130668 2.800078 4.976273 3.790419 17 O 3.820971 2.339001 2.831610 3.666286 2.042214 18 S 3.462057 3.063186 2.679680 2.600376 3.573899 19 O 3.488384 4.390992 3.890490 3.001031 4.588740 11 12 13 14 15 11 C 0.000000 12 H 1.079400 0.000000 13 H 1.080405 1.799581 0.000000 14 C 2.989864 4.069162 2.761532 0.000000 15 H 4.068418 5.147781 3.790597 1.080862 0.000000 16 H 2.775356 3.802431 2.176680 1.082125 1.803672 17 O 3.966295 4.679434 4.518979 3.300766 3.632386 18 S 3.582846 3.942168 4.377962 4.196621 4.829622 19 O 4.751430 4.885212 5.650415 5.591503 6.188910 16 17 18 19 16 H 0.000000 17 O 4.172127 0.000000 18 S 4.817909 1.639477 0.000000 19 O 6.237457 2.732349 1.446845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046046 0.9767638 0.8720787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3357828810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262037044718E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481673 0.001005399 0.000397696 2 6 0.006262613 0.002378998 -0.006772405 3 6 0.009894180 -0.001750027 -0.014493086 4 6 -0.000204691 0.000169519 -0.000401612 5 1 -0.001485541 0.000202391 0.000452298 6 1 -0.001379824 0.000567290 0.000534211 7 6 0.000969676 0.000556912 -0.001112746 8 6 0.001823731 0.000422501 -0.002418628 9 1 0.000757768 -0.000119657 -0.000956524 10 1 0.000059322 0.000045154 -0.000060328 11 6 0.000409533 0.000088441 0.002721467 12 1 0.000233487 0.000052362 -0.000114319 13 1 -0.000323578 -0.000084439 0.000915897 14 6 -0.000390368 -0.001594860 0.002418420 15 1 0.000190272 -0.000118398 -0.000001928 16 1 -0.000337147 -0.000381149 0.000648977 17 8 -0.001726633 -0.010854390 0.000975579 18 16 -0.011732308 0.015221019 0.014599877 19 8 -0.002538818 -0.005807067 0.002667157 ------------------------------------------------------------------- Cartesian Forces: Max 0.015221019 RMS 0.004571263 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 = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473529 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 3.02935 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096610 -1.571911 1.224135 2 6 0 -0.551306 -1.460202 -0.121345 3 6 0 0.282533 0.812117 0.944624 4 6 0 0.521964 -0.408509 1.749780 5 1 0 0.249345 -2.549730 1.658054 6 1 0 1.080046 -0.321166 2.677223 7 6 0 -1.609091 -0.362196 -0.175235 8 6 0 -1.096584 0.923823 0.363832 9 1 0 0.648610 1.738033 1.412751 10 1 0 -0.862902 -2.420612 -0.574468 11 6 0 -1.730322 2.092494 0.213065 12 1 0 -1.348636 3.032834 0.580821 13 1 0 -2.686753 2.191907 -0.280231 14 6 0 -2.787378 -0.526048 -0.779342 15 1 0 -3.115341 -1.463396 -1.206348 16 1 0 -3.516524 0.266004 -0.888067 17 8 0 0.475313 -0.966164 -1.051152 18 16 0 1.294741 0.429132 -0.699281 19 8 0 2.695334 0.453960 -0.329467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497529 0.000000 3 C 2.407547 2.644808 0.000000 4 C 1.345635 2.399808 1.481733 0.000000 5 H 1.080622 2.234810 3.436874 2.160454 0.000000 6 H 2.154756 3.433759 2.218617 1.085926 2.587521 7 C 2.516161 1.525592 2.492255 2.872146 3.405883 8 C 2.896985 2.493251 1.500586 2.513097 3.943616 9 H 3.360953 3.744590 1.100216 2.176527 4.313293 10 H 2.208151 1.106707 3.751026 3.371727 2.497583 11 C 4.217560 3.758132 2.495221 3.699906 5.249507 12 H 4.868908 4.616941 2.779325 4.087597 5.905844 13 H 4.916966 4.233589 3.495818 4.602062 5.904299 14 C 3.664033 2.511100 3.766576 4.166776 4.388380 15 H 4.029349 2.784155 4.620626 4.804318 4.550388 16 H 4.571003 3.515703 4.253214 4.870584 5.347229 17 O 2.384802 1.470565 2.680031 2.856287 3.146196 18 S 3.023114 2.703975 1.968162 2.701245 3.939988 19 O 3.642966 3.774653 2.751944 3.129003 4.353764 6 7 8 9 10 6 H 0.000000 7 C 3.920416 0.000000 8 C 3.411671 1.485632 0.000000 9 H 2.454654 3.468411 2.192913 0.000000 10 H 4.330845 2.225593 3.481417 4.850571 0.000000 11 C 4.449270 2.488167 1.337964 2.687788 4.662698 12 H 4.641413 3.487934 2.135074 2.521430 5.595597 13 H 5.408405 2.774134 2.133423 3.767869 4.968736 14 C 5.191030 1.334224 2.503549 4.662332 2.708312 15 H 5.829930 2.131813 3.498523 5.592509 2.527650 16 H 5.846753 2.130977 2.802871 4.980860 3.789190 17 O 3.831776 2.340246 2.836387 3.662448 2.033094 18 S 3.465519 3.055006 2.663336 2.567369 3.576597 19 O 3.500023 4.383831 3.883307 2.978799 4.580856 11 12 13 14 15 11 C 0.000000 12 H 1.079429 0.000000 13 H 1.080733 1.799757 0.000000 14 C 2.993159 4.072550 2.765233 0.000000 15 H 4.071531 5.150855 3.795079 1.080979 0.000000 16 H 2.781919 3.809556 2.183366 1.082045 1.803629 17 O 3.977243 4.688508 4.535019 3.303443 3.628240 18 S 3.570735 3.924966 4.374388 4.193146 4.825723 19 O 4.750323 4.881896 5.655948 5.587749 6.181353 16 17 18 19 16 H 0.000000 17 O 4.180861 0.000000 18 S 4.817730 1.655936 0.000000 19 O 6.239755 2.732412 1.448807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080349 0.9807079 0.8732206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5322737422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284537332979E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446694 0.000953676 0.000429779 2 6 0.003329521 0.000643779 -0.003891840 3 6 0.006850205 -0.001023133 -0.010019608 4 6 -0.000639516 0.000787010 -0.000822348 5 1 -0.001097720 0.000256992 0.000378267 6 1 -0.001026680 0.000461986 0.000252921 7 6 0.001209966 0.000259028 -0.001189453 8 6 0.001983948 0.000336347 -0.002549583 9 1 0.000571608 -0.000040296 -0.000699934 10 1 0.000018026 -0.000013017 -0.000026159 11 6 0.000541262 -0.000018654 0.002859314 12 1 0.000224677 0.000017032 -0.000032088 13 1 -0.000249806 -0.000066966 0.000906422 14 6 -0.000312568 -0.001551124 0.002480217 15 1 0.000116329 -0.000134913 0.000107498 16 1 -0.000249787 -0.000330720 0.000553964 17 8 0.001954246 -0.007685390 -0.000861040 18 16 -0.009154731 0.013162241 0.009665631 19 8 -0.002622287 -0.006013880 0.002458043 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162241 RMS 0.003450753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007823578 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30197 NET REACTION COORDINATE UP TO THIS POINT = 3.33132 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092325 -1.569262 1.225169 2 6 0 -0.544857 -1.459497 -0.129090 3 6 0 0.295644 0.810899 0.925202 4 6 0 0.519751 -0.406408 1.747465 5 1 0 0.223137 -2.545435 1.669391 6 1 0 1.057693 -0.309929 2.685097 7 6 0 -1.605879 -0.361864 -0.178338 8 6 0 -1.092011 0.924477 0.357830 9 1 0 0.661403 1.737386 1.396590 10 1 0 -0.861953 -2.421690 -0.575793 11 6 0 -1.728988 2.092447 0.220093 12 1 0 -1.342382 3.033139 0.581896 13 1 0 -2.694353 2.190850 -0.256264 14 6 0 -2.788053 -0.529802 -0.773277 15 1 0 -3.113227 -1.467678 -1.201609 16 1 0 -3.523047 0.257835 -0.873471 17 8 0 0.480626 -0.977889 -1.052972 18 16 0 1.287564 0.440006 -0.692776 19 8 0 2.690789 0.442845 -0.325203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500689 0.000000 3 C 2.407589 2.640582 0.000000 4 C 1.344512 2.400801 1.485994 0.000000 5 H 1.080444 2.236875 3.438612 2.160905 0.000000 6 H 2.156210 3.436469 2.221307 1.085285 2.593382 7 C 2.512278 1.527414 2.491779 2.868624 3.395200 8 C 2.893729 2.493954 1.503463 2.510004 3.935746 9 H 3.359636 3.742035 1.101982 2.176932 4.313822 10 H 2.209241 1.107208 3.747352 3.371646 2.496714 11 C 4.211350 3.760372 2.497735 3.692420 5.236526 12 H 4.863566 4.617935 2.781967 4.081246 5.895251 13 H 4.909039 4.238106 3.498601 4.592509 5.886619 14 C 3.656617 2.512218 3.767161 4.160641 4.369974 15 H 4.021832 2.783323 4.619052 4.798109 4.531613 16 H 4.562180 3.517520 4.257172 4.863614 5.325257 17 O 2.385461 1.461889 2.673416 2.858420 3.151945 18 S 3.023949 2.698819 1.933732 2.694574 3.952935 19 O 3.633764 3.758560 2.726846 3.119389 4.358615 6 7 8 9 10 6 H 0.000000 7 C 3.911084 0.000000 8 C 3.400171 1.485332 0.000000 9 H 2.451285 3.468114 2.194152 0.000000 10 H 4.333356 2.225822 3.481583 4.848590 0.000000 11 C 4.428684 2.489487 1.337484 2.687784 4.665042 12 H 4.621679 3.489044 2.135262 2.521479 5.596982 13 H 5.383619 2.776183 2.132677 3.768110 4.973461 14 C 5.176723 1.334051 2.504174 4.663391 2.707047 15 H 5.817511 2.131198 3.498509 5.592039 2.523890 16 H 5.828288 2.131377 2.805432 4.985165 3.788125 17 O 3.840877 2.344777 2.842983 3.661387 2.028492 18 S 3.467747 3.046253 2.645915 2.537858 3.580980 19 O 3.506505 4.373841 3.874026 2.959529 4.570594 11 12 13 14 15 11 C 0.000000 12 H 1.079475 0.000000 13 H 1.080985 1.799941 0.000000 14 C 2.997431 4.076887 2.770926 0.000000 15 H 4.075763 5.155010 3.801836 1.081118 0.000000 16 H 2.789325 3.817814 2.191855 1.081955 1.803614 17 O 3.991247 4.699414 4.555891 3.311084 3.630119 18 S 3.558578 3.907140 4.371689 4.190187 4.823394 19 O 4.748995 4.878413 5.662157 5.582519 6.172907 16 17 18 19 16 H 0.000000 17 O 4.193881 0.000000 18 S 4.817450 1.670724 0.000000 19 O 6.240720 2.726344 1.450571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106298 0.9846432 0.8744264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7042396148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300958186970E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911328 0.000948103 0.000393298 2 6 0.002105176 -0.000002320 -0.002520743 3 6 0.003817775 -0.000146788 -0.005700911 4 6 -0.000964412 0.001027300 -0.000852756 5 1 -0.000761998 0.000259594 0.000278596 6 1 -0.000664606 0.000323388 0.000072662 7 6 0.001316192 0.000051105 -0.001336267 8 6 0.001613722 0.000280705 -0.002291105 9 1 0.000326178 0.000023339 -0.000390309 10 1 0.000053891 -0.000028874 -0.000050908 11 6 0.000461427 -0.000042150 0.002768769 12 1 0.000176349 -0.000016576 0.000084556 13 1 -0.000144562 -0.000026523 0.000780371 14 6 -0.000232857 -0.001455107 0.002420511 15 1 0.000036343 -0.000145604 0.000205610 16 1 -0.000161979 -0.000266049 0.000454966 17 8 0.003460143 -0.005141160 -0.000944832 18 16 -0.006115426 0.010274451 0.004561291 19 8 -0.002410028 -0.005916835 0.002067201 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274451 RMS 0.002454508 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009022967 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63301 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085684 -1.565689 1.226255 2 6 0 -0.538474 -1.459494 -0.136620 3 6 0 0.304798 0.811763 0.910905 4 6 0 0.515858 -0.402989 1.744842 5 1 0 0.198069 -2.539378 1.680547 6 1 0 1.038321 -0.299723 2.689959 7 6 0 -1.601236 -0.361809 -0.183138 8 6 0 -1.087473 0.925225 0.350943 9 1 0 0.669942 1.738588 1.385315 10 1 0 -0.858557 -2.422975 -0.579043 11 6 0 -1.727871 2.092542 0.229287 12 1 0 -1.336463 3.032381 0.588369 13 1 0 -2.701477 2.191425 -0.230079 14 6 0 -2.788869 -0.534740 -0.765215 15 1 0 -3.113092 -1.473868 -1.191832 16 1 0 -3.529283 0.248784 -0.856608 17 8 0 0.490192 -0.988460 -1.054793 18 16 0 1.281291 0.451331 -0.689481 19 8 0 2.685404 0.427867 -0.320448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502757 0.000000 3 C 2.408264 2.639512 0.000000 4 C 1.343821 2.401607 1.488496 0.000000 5 H 1.080315 2.238468 3.440041 2.160852 0.000000 6 H 2.156992 3.438153 2.222272 1.084839 2.596341 7 C 2.506276 1.528574 2.491418 2.863720 3.384173 8 C 2.889139 2.495195 1.504942 2.505549 3.927332 9 H 3.359302 3.742230 1.103359 2.177006 4.314026 10 H 2.210347 1.107469 3.746581 3.371914 2.497149 11 C 4.203045 3.763710 2.497347 3.682242 5.222076 12 H 4.855065 4.619452 2.780092 4.070662 5.881508 13 H 4.899498 4.244588 3.499000 4.580671 5.868420 14 C 3.645801 2.512882 3.767389 4.151983 4.349956 15 H 4.010953 2.782505 4.618180 4.789584 4.511059 16 H 4.549574 3.518740 4.259252 4.853403 5.301335 17 O 2.387468 1.457076 2.671917 2.860313 3.157968 18 S 3.027853 2.696007 1.909106 2.691037 3.966704 19 O 3.622859 3.740230 2.707562 3.108484 4.358367 6 7 8 9 10 6 H 0.000000 7 C 3.902025 0.000000 8 C 3.389763 1.485143 0.000000 9 H 2.447961 3.468423 2.195448 0.000000 10 H 4.335057 2.226369 3.482487 4.849084 0.000000 11 C 4.407909 2.491981 1.336989 2.685366 4.668940 12 H 4.599913 3.490824 2.135059 2.516879 5.599300 13 H 5.358967 2.780600 2.132102 3.765770 4.981046 14 C 5.161476 1.333863 2.504407 4.664351 2.706694 15 H 5.803546 2.130692 3.498419 5.592218 2.521754 16 H 5.808786 2.131608 2.806811 4.987908 3.787891 17 O 3.846813 2.350860 2.850844 3.663773 2.025659 18 S 3.470408 3.037522 2.630228 2.517054 3.585077 19 O 3.507823 4.360931 3.864289 2.947830 4.555637 11 12 13 14 15 11 C 0.000000 12 H 1.079555 0.000000 13 H 1.081066 1.800092 0.000000 14 C 3.002892 4.082405 2.779566 0.000000 15 H 4.081384 5.160602 3.811662 1.081242 0.000000 16 H 2.797087 3.826857 2.202647 1.081886 1.803641 17 O 4.007648 4.712092 4.580237 3.322944 3.638414 18 S 3.548629 3.891961 4.370517 4.188589 4.823832 19 O 4.748721 4.876972 5.668932 5.576028 6.164289 16 17 18 19 16 H 0.000000 17 O 4.210253 0.000000 18 S 4.817736 1.682941 0.000000 19 O 6.240342 2.713706 1.451988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121819 0.9882160 0.8756267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8490776908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312581433506E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001811577 0.000916480 0.000233627 2 6 0.001621459 -0.000010898 -0.001822928 3 6 0.001608400 0.000447789 -0.002674742 4 6 -0.001127134 0.000994651 -0.000563823 5 1 -0.000504783 0.000222146 0.000165644 6 1 -0.000398605 0.000196828 0.000013065 7 6 0.001195909 0.000006049 -0.001423697 8 6 0.000898834 0.000298236 -0.001699630 9 1 0.000127247 0.000051877 -0.000166718 10 1 0.000099796 -0.000016091 -0.000084055 11 6 0.000137486 -0.000004020 0.002447238 12 1 0.000092511 -0.000036163 0.000198510 13 1 -0.000061014 0.000017615 0.000559107 14 6 -0.000178385 -0.001325258 0.002215052 15 1 -0.000014505 -0.000143149 0.000253034 16 1 -0.000100655 -0.000212593 0.000373029 17 8 0.003670564 -0.003058229 -0.000452207 18 16 -0.003322145 0.007093593 0.000939123 19 8 -0.001933403 -0.005438863 0.001490369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093593 RMS 0.001699536 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009971101 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30115 NET REACTION COORDINATE UP TO THIS POINT = 3.93416 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077936 -1.561175 1.226879 2 6 0 -0.531497 -1.458914 -0.144369 3 6 0 0.309505 0.814601 0.901752 4 6 0 0.510183 -0.398520 1.742845 5 1 0 0.175582 -2.532379 1.689536 6 1 0 1.021358 -0.291157 2.693372 7 6 0 -1.595707 -0.361586 -0.189627 8 6 0 -1.084438 0.926370 0.344394 9 1 0 0.673615 1.741475 1.378693 10 1 0 -0.852080 -2.423381 -0.584745 11 6 0 -1.728337 2.092975 0.240152 12 1 0 -1.333742 3.030542 0.602082 13 1 0 -2.707671 2.194018 -0.206134 14 6 0 -2.790018 -0.540927 -0.755402 15 1 0 -3.114681 -1.482024 -1.177539 16 1 0 -3.535718 0.238573 -0.837444 17 8 0 0.502784 -0.996652 -1.055845 18 16 0 1.276952 0.461643 -0.689426 19 8 0 2.680147 0.409405 -0.316014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504058 0.000000 3 C 2.409075 2.640175 0.000000 4 C 1.343438 2.402314 1.489756 0.000000 5 H 1.080196 2.239531 3.441049 2.160591 0.000000 6 H 2.157218 3.439155 2.222462 1.084586 2.597326 7 C 2.499317 1.529288 2.490855 2.858424 3.373584 8 C 2.884055 2.496841 1.505396 2.500763 3.919184 9 H 3.359371 3.743595 1.104148 2.176900 4.313988 10 H 2.211405 1.107656 3.747463 3.372462 2.498064 11 C 4.193932 3.767785 2.494946 3.671051 5.207642 12 H 4.844283 4.621256 2.774970 4.057077 5.865724 13 H 4.890256 4.252465 3.497650 4.568847 5.851970 14 C 3.632562 2.513360 3.767049 4.141599 4.328786 15 H 3.997536 2.782232 4.617682 4.779358 4.488786 16 H 4.534205 3.519539 4.259383 4.840774 5.276130 17 O 2.389563 1.454033 2.673982 2.861902 3.162694 18 S 3.033424 2.693718 1.895358 2.691424 3.979528 19 O 3.610431 3.719507 2.695753 3.098449 4.353064 6 7 8 9 10 6 H 0.000000 7 C 3.894313 0.000000 8 C 3.381486 1.485061 0.000000 9 H 2.445587 3.468763 2.196570 0.000000 10 H 4.336150 2.227128 3.483981 4.850656 0.000000 11 C 4.388986 2.495430 1.336578 2.681269 4.673944 12 H 4.577519 3.493131 2.134502 2.508845 5.602307 13 H 5.337498 2.787085 2.131877 3.761592 4.990685 14 C 5.146165 1.333657 2.504299 4.664812 2.707094 15 H 5.788690 2.130406 3.498361 5.592536 2.521293 16 H 5.789146 2.131548 2.806880 4.988834 3.788372 17 O 3.850099 2.357394 2.859713 3.667901 2.023153 18 S 3.474962 3.029798 2.619336 2.505814 3.587074 19 O 3.506960 4.346646 3.856876 2.944930 4.535804 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.080960 1.800186 0.000000 14 C 3.009275 4.088875 2.790770 0.000000 15 H 4.088082 5.167403 3.823946 1.081327 0.000000 16 H 2.804754 3.836147 2.215396 1.081859 1.803715 17 O 4.025333 4.726505 4.605367 3.337738 3.651910 18 S 3.543604 3.883680 4.371718 4.189242 4.827270 19 O 4.751680 4.881042 5.676751 5.569461 6.156278 16 17 18 19 16 H 0.000000 17 O 4.228827 0.000000 18 S 4.820110 1.691220 0.000000 19 O 6.240036 2.695414 1.452970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130782 0.9908596 0.8765506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9572028716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320906665511E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362631 0.000823853 0.000031771 2 6 0.001281306 0.000185868 -0.001362212 3 6 0.000501478 0.000613738 -0.001257391 4 6 -0.001122023 0.000870311 -0.000259018 5 1 -0.000316446 0.000164249 0.000075855 6 1 -0.000262558 0.000123344 0.000014095 7 6 0.000858032 0.000074053 -0.001300920 8 6 0.000277164 0.000363827 -0.001094653 9 1 0.000030007 0.000054060 -0.000075172 10 1 0.000110211 0.000006177 -0.000091150 11 6 -0.000281581 0.000011861 0.002007698 12 1 0.000002107 -0.000043643 0.000247463 13 1 -0.000045261 0.000032774 0.000345694 14 6 -0.000148927 -0.001159321 0.001890987 15 1 -0.000020750 -0.000125214 0.000239751 16 1 -0.000069919 -0.000181770 0.000305442 17 8 0.003145732 -0.001549345 -0.000155321 18 16 -0.001279508 0.004362368 -0.000455439 19 8 -0.001296432 -0.004627189 0.000892520 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627189 RMS 0.001191902 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 = 0.000000324 at pt 26 Maximum DWI gradient std dev = 0.010267051 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30157 NET REACTION COORDINATE UP TO THIS POINT = 4.23573 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070597 -1.555866 1.226555 2 6 0 -0.524248 -1.457016 -0.152320 3 6 0 0.311163 0.818680 0.895261 4 6 0 0.502991 -0.393111 1.741623 5 1 0 0.156869 -2.525090 1.695338 6 1 0 1.004486 -0.283097 2.696825 7 6 0 -1.590342 -0.360765 -0.196894 8 6 0 -1.083400 0.928247 0.338716 9 1 0 0.674244 1.745595 1.373751 10 1 0 -0.843823 -2.422280 -0.592112 11 6 0 -1.731741 2.093506 0.252024 12 1 0 -1.336524 3.028110 0.621348 13 1 0 -2.714565 2.196944 -0.185604 14 6 0 -2.791689 -0.548208 -0.744401 15 1 0 -3.116644 -1.491831 -1.160777 16 1 0 -3.543241 0.226643 -0.816453 17 8 0 0.516313 -1.001901 -1.056637 18 16 0 1.275166 0.469965 -0.690867 19 8 0 2.676300 0.388577 -0.312490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504961 0.000000 3 C 2.409584 2.640857 0.000000 4 C 1.343227 2.402942 1.490492 0.000000 5 H 1.080090 2.240210 3.441617 2.160388 0.000000 6 H 2.157263 3.439875 2.222666 1.084441 2.597685 7 C 2.492628 1.529807 2.489902 2.853233 3.364162 8 C 2.879372 2.498648 1.505507 2.496151 3.912061 9 H 3.359420 3.744595 1.104515 2.176861 4.313913 10 H 2.212326 1.107826 3.748345 3.373092 2.498876 11 C 4.185218 3.771968 2.492467 3.660082 5.194365 12 H 4.833125 4.623279 2.769744 4.042720 5.849932 13 H 4.882100 4.260284 3.496128 4.557989 5.837866 14 C 3.618387 2.513520 3.766240 4.130289 4.307480 15 H 3.982707 2.781854 4.616883 4.767900 4.465523 16 H 4.517859 3.519958 4.258744 4.826992 5.250899 17 O 2.391340 1.451788 2.677033 2.863750 3.165861 18 S 3.038335 2.690944 1.888573 2.694097 3.989350 19 O 3.597111 3.698024 2.690265 3.090904 4.343773 6 7 8 9 10 6 H 0.000000 7 C 3.887515 0.000000 8 C 3.374507 1.485066 0.000000 9 H 2.444418 3.468722 2.197423 0.000000 10 H 4.336987 2.227853 3.485665 4.851838 0.000000 11 C 4.371754 2.498993 1.336298 2.677327 4.679026 12 H 4.555439 3.495485 2.133865 2.500828 5.605532 13 H 5.318867 2.793901 2.131948 3.757570 5.000215 14 C 5.130621 1.333467 2.504259 4.664847 2.707309 15 H 5.772854 2.130253 3.498476 5.592458 2.520878 16 H 5.769297 2.131365 2.806685 4.989127 3.788664 17 O 3.852723 2.363940 2.869070 3.671575 2.020701 18 S 3.480923 3.024113 2.613981 2.500197 3.586774 19 O 3.507433 4.333488 3.853655 2.948412 4.513355 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.080815 1.800279 0.000000 14 C 3.015792 4.095464 2.802509 0.000000 15 H 4.094948 5.174424 3.836625 1.081383 0.000000 16 H 2.812179 3.845138 2.228623 1.081857 1.803801 17 O 4.043252 4.742323 4.629242 3.353537 3.667322 18 S 3.544914 3.884191 4.376723 4.192714 4.832955 19 O 4.759862 4.893051 5.687505 5.564443 6.149287 16 17 18 19 16 H 0.000000 17 O 4.248175 0.000000 18 S 4.826181 1.695887 0.000000 19 O 6.242027 2.674459 1.453606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143277 0.9922300 0.8768772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273162815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000496 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326967198127E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868017 0.000702528 -0.000129790 2 6 0.000925803 0.000316174 -0.001008378 3 6 0.000088666 0.000577014 -0.000746319 4 6 -0.000980097 0.000756872 -0.000117565 5 1 -0.000185122 0.000113092 0.000021936 6 1 -0.000199185 0.000091278 0.000013101 7 6 0.000461791 0.000133699 -0.001003792 8 6 -0.000062961 0.000405424 -0.000693707 9 1 -0.000001926 0.000050903 -0.000051837 10 1 0.000089452 0.000021022 -0.000076226 11 6 -0.000611458 -0.000044855 0.001563876 12 1 -0.000064164 -0.000048755 0.000217244 13 1 -0.000063437 0.000013110 0.000218766 14 6 -0.000123666 -0.000953839 0.001520218 15 1 -0.000006914 -0.000100500 0.000194610 16 1 -0.000048967 -0.000160920 0.000240830 17 8 0.002238976 -0.000622832 -0.000147167 18 16 0.000072358 0.002413022 -0.000491783 19 8 -0.000661132 -0.003662437 0.000475981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662437 RMS 0.000833021 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012472894 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 4.53774 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064549 -1.549770 1.225011 2 6 0 -0.517441 -1.453843 -0.160326 3 6 0 0.311230 0.823736 0.889259 4 6 0 0.494884 -0.386593 1.740539 5 1 0 0.142393 -2.517506 1.698127 6 1 0 0.986733 -0.274240 2.700344 7 6 0 -1.586021 -0.359377 -0.203848 8 6 0 -1.084037 0.930862 0.333627 9 1 0 0.673288 1.750982 1.368249 10 1 0 -0.835446 -2.419840 -0.600036 11 6 0 -1.738859 2.093481 0.264503 12 1 0 -1.345485 3.025494 0.642578 13 1 0 -2.724572 2.197637 -0.166170 14 6 0 -2.794032 -0.556316 -0.732658 15 1 0 -3.118234 -1.502880 -1.143021 16 1 0 -3.552129 0.212999 -0.794590 17 8 0 0.528464 -1.004180 -1.058189 18 16 0 1.276404 0.476014 -0.692202 19 8 0 2.674890 0.366375 -0.309535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505681 0.000000 3 C 2.409794 2.641154 0.000000 4 C 1.343107 2.403563 1.491075 0.000000 5 H 1.080006 2.240672 3.441900 2.160286 0.000000 6 H 2.157314 3.440558 2.223035 1.084327 2.597997 7 C 2.486575 1.530234 2.488815 2.848077 3.355956 8 C 2.875300 2.500368 1.505647 2.491602 3.906051 9 H 3.359470 3.745034 1.104673 2.177075 4.314007 10 H 2.213100 1.107980 3.748820 3.373746 2.499452 11 C 4.177096 3.775693 2.491072 3.649529 5.182238 12 H 4.822910 4.625448 2.766459 4.029245 5.835479 13 H 4.874181 4.266705 3.495373 4.547382 5.824746 14 C 3.604290 2.513163 3.765344 4.118553 4.286907 15 H 3.967352 2.780687 4.615683 4.755590 4.442215 16 H 4.501833 3.519941 4.258391 4.812972 5.226738 17 O 2.392883 1.449921 2.679743 2.866255 3.168042 18 S 3.041068 2.687958 1.885070 2.696868 3.995099 19 O 3.583339 3.677830 2.689457 3.085805 4.331400 6 7 8 9 10 6 H 0.000000 7 C 3.880804 0.000000 8 C 3.367745 1.485121 0.000000 9 H 2.444227 3.468368 2.198006 0.000000 10 H 4.337792 2.228415 3.487223 4.852440 0.000000 11 C 4.355259 2.501844 1.336134 2.674700 4.683337 12 H 4.534522 3.497376 2.133375 2.495281 5.608554 13 H 5.301025 2.799293 2.132105 3.754916 5.007807 14 C 5.114612 1.333311 2.504545 4.664734 2.706726 15 H 5.756020 2.130099 3.498793 5.591935 2.519279 16 H 5.749194 2.131237 2.807077 4.989731 3.788146 17 O 3.856085 2.369961 2.877794 3.674166 2.018477 18 S 3.486568 3.021563 2.613597 2.496949 3.585299 19 O 3.509933 4.323569 3.855105 2.956097 4.491085 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 H 1.080721 1.800361 0.000000 14 C 3.021447 4.101088 2.812471 0.000000 15 H 4.100928 5.180460 3.847471 1.081429 0.000000 16 H 2.818836 3.852902 2.240212 1.081846 1.803859 17 O 4.060268 4.758420 4.650761 3.368313 3.681617 18 S 3.552928 3.893043 4.387312 4.199499 4.840671 19 O 4.774265 4.913334 5.703356 5.562329 6.144030 16 17 18 19 16 H 0.000000 17 O 4.266409 0.000000 18 S 4.836775 1.698332 0.000000 19 O 6.247766 2.654439 1.454036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168767 0.9921841 0.8763619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618240615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000585 -0.000002 0.000755 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331338641064E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476884 0.000584396 -0.000208030 2 6 0.000583233 0.000328167 -0.000708882 3 6 -0.000032395 0.000499619 -0.000556236 4 6 -0.000738473 0.000651416 -0.000108088 5 1 -0.000098187 0.000077572 -0.000002938 6 1 -0.000149383 0.000073437 -0.000000997 7 6 0.000132295 0.000127403 -0.000673954 8 6 -0.000207419 0.000388766 -0.000461699 9 1 -0.000010986 0.000047105 -0.000047104 10 1 0.000060622 0.000023707 -0.000054549 11 6 -0.000757706 -0.000156700 0.001161195 12 1 -0.000092705 -0.000048322 0.000154202 13 1 -0.000074947 -0.000019149 0.000156929 14 6 -0.000104748 -0.000725223 0.001157629 15 1 0.000002291 -0.000073990 0.000146432 16 1 -0.000027505 -0.000135103 0.000177254 17 8 0.001297282 -0.000081212 -0.000256577 18 16 0.000886415 0.001162032 -0.000198794 19 8 -0.000190802 -0.002723922 0.000324206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723922 RMS 0.000585098 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017204621 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30181 NET REACTION COORDINATE UP TO THIS POINT = 4.83955 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060330 -1.542918 1.222325 2 6 0 -0.511807 -1.449858 -0.167927 3 6 0 0.310579 0.829690 0.882619 4 6 0 0.487134 -0.378918 1.738769 5 1 0 0.132495 -2.509461 1.698641 6 1 0 0.969876 -0.264104 2.702769 7 6 0 -1.583402 -0.357883 -0.209619 8 6 0 -1.085944 0.933766 0.328872 9 1 0 0.671329 1.757762 1.361134 10 1 0 -0.827942 -2.416674 -0.607480 11 6 0 -1.749504 2.092224 0.277051 12 1 0 -1.359773 3.022724 0.662664 13 1 0 -2.738631 2.194418 -0.146134 14 6 0 -2.797223 -0.564716 -0.720743 15 1 0 -3.119863 -1.514386 -1.125217 16 1 0 -3.561868 0.198734 -0.773365 17 8 0 0.537206 -1.003327 -1.061296 18 16 0 1.280868 0.479758 -0.692892 19 8 0 2.676151 0.343855 -0.305733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506255 0.000000 3 C 2.409833 2.641269 0.000000 4 C 1.343046 2.404222 1.491609 0.000000 5 H 1.079949 2.240974 3.442025 2.160230 0.000000 6 H 2.157395 3.441264 2.223512 1.084214 2.598290 7 C 2.481255 1.530510 2.488066 2.843198 3.348887 8 C 2.871614 2.501621 1.505903 2.487071 3.900856 9 H 3.359625 3.745219 1.104733 2.177599 4.314331 10 H 2.213744 1.108098 3.749067 3.374427 2.499849 11 C 4.169328 3.778391 2.490913 3.639465 5.170913 12 H 4.814042 4.627409 2.765476 4.017491 5.822816 13 H 4.865649 4.270827 3.495496 4.536571 5.811458 14 C 3.591379 2.512411 3.764781 4.107398 4.268338 15 H 3.952897 2.778943 4.614546 4.743641 4.420654 16 H 4.487366 3.519557 4.258666 4.799887 5.205138 17 O 2.394472 1.448422 2.681439 2.869278 3.170092 18 S 3.041215 2.685645 1.883122 2.698205 3.996701 19 O 3.568948 3.660528 2.691495 3.081263 4.316145 6 7 8 9 10 6 H 0.000000 7 C 3.874277 0.000000 8 C 3.361052 1.485192 0.000000 9 H 2.444802 3.468001 2.198304 0.000000 10 H 4.338601 2.228819 3.488377 4.852749 0.000000 11 C 4.339518 2.503489 1.336047 2.673488 4.686345 12 H 4.515809 3.498484 2.133107 2.492663 5.610986 13 H 5.283332 2.802289 2.132193 3.753712 5.012558 14 C 5.099200 1.333188 2.505119 4.664652 2.705669 15 H 5.739569 2.129914 3.499236 5.591246 2.516958 16 H 5.730134 2.131188 2.808096 4.990653 3.787114 17 O 3.860290 2.374643 2.884357 3.675564 2.016713 18 S 3.490066 3.023117 2.617618 2.494765 3.583810 19 O 3.511705 4.318039 3.860579 2.965955 4.471044 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 H 1.080694 1.800415 0.000000 14 C 3.025332 4.104852 2.818941 0.000000 15 H 4.105104 5.184574 3.854760 1.081466 0.000000 16 H 2.823710 3.858280 2.248087 1.081807 1.803871 17 O 4.074635 4.772804 4.668426 3.380352 3.693159 18 S 3.567071 3.908605 4.404018 4.209814 4.850768 19 O 4.794043 4.939920 5.724501 5.563772 6.141530 16 17 18 19 16 H 0.000000 17 O 4.281386 0.000000 18 S 4.851551 1.699498 0.000000 19 O 6.257205 2.638343 1.454364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212939 0.9907540 0.8749657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0681014476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000656 -0.000008 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334475047341E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204540 0.000472321 -0.000211272 2 6 0.000319128 0.000277008 -0.000463236 3 6 -0.000053179 0.000411584 -0.000463870 4 6 -0.000454858 0.000538906 -0.000147420 5 1 -0.000043664 0.000053742 -0.000009758 6 1 -0.000096582 0.000058919 -0.000015593 7 6 -0.000074588 0.000077249 -0.000403234 8 6 -0.000254726 0.000328646 -0.000315412 9 1 -0.000012883 0.000041022 -0.000045699 10 1 0.000038252 0.000019547 -0.000035082 11 6 -0.000719367 -0.000254142 0.000818050 12 1 -0.000089929 -0.000041943 0.000097785 13 1 -0.000064917 -0.000042133 0.000119976 14 6 -0.000100846 -0.000511276 0.000837542 15 1 0.000002826 -0.000049077 0.000105483 16 1 -0.000012236 -0.000102198 0.000121913 17 8 0.000577802 0.000214303 -0.000349122 18 16 0.001213230 0.000447935 -0.000025104 19 8 0.000031077 -0.001940411 0.000384052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940411 RMS 0.000428631 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023000633 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 5.14118 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058430 -1.535574 1.218789 2 6 0 -0.507644 -1.445578 -0.174617 3 6 0 0.309663 0.836248 0.874974 4 6 0 0.481333 -0.370398 1.735739 5 1 0 0.127530 -2.501063 1.697623 6 1 0 0.956904 -0.252926 2.702851 7 6 0 -1.582700 -0.356794 -0.213745 8 6 0 -1.088761 0.936387 0.324471 9 1 0 0.668716 1.765706 1.352119 10 1 0 -0.821566 -2.413409 -0.613692 11 6 0 -1.762308 2.089621 0.288877 12 1 0 -1.377040 3.019747 0.679803 13 1 0 -2.755459 2.187582 -0.125849 14 6 0 -2.801284 -0.572780 -0.709284 15 1 0 -3.122181 -1.525382 -1.108265 16 1 0 -3.571715 0.185258 -0.754033 17 8 0 0.541656 -0.999505 -1.066235 18 16 0 1.287884 0.481498 -0.693211 19 8 0 2.679065 0.321961 -0.299172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506692 0.000000 3 C 2.409744 2.641281 0.000000 4 C 1.343027 2.404901 1.492106 0.000000 5 H 1.079919 2.241156 3.442030 2.160177 0.000000 6 H 2.157517 3.441968 2.224040 1.084100 2.598550 7 C 2.476890 1.530596 2.487910 2.839173 3.343068 8 C 2.868178 2.502107 1.506211 2.482853 3.896277 9 H 3.359863 3.745276 1.104753 2.178352 4.314809 10 H 2.214266 1.108166 3.749144 3.375095 2.500128 11 C 4.161954 3.779766 2.491488 3.630293 5.160467 12 H 4.806457 4.628716 2.765995 4.007697 5.811973 13 H 4.856739 4.272575 3.496101 4.526101 5.798281 14 C 3.580838 2.511658 3.764734 4.098130 4.253167 15 H 3.941011 2.777385 4.613902 4.733674 4.402906 16 H 4.475628 3.519073 4.259407 4.789042 5.187615 17 O 2.396292 1.447410 2.681810 2.872364 3.172553 18 S 3.039060 2.684490 1.882013 2.697416 3.994769 19 O 3.552797 3.646206 2.693915 3.074126 4.297323 6 7 8 9 10 6 H 0.000000 7 C 3.868709 0.000000 8 C 3.354981 1.485250 0.000000 9 H 2.445896 3.467825 2.198307 0.000000 10 H 4.339366 2.229114 3.488936 4.852871 0.000000 11 C 4.325379 2.503963 1.335994 2.673065 4.687953 12 H 4.500045 3.498822 2.133015 2.491936 5.612563 13 H 5.266807 2.803023 2.132172 3.753310 5.014684 14 C 5.086152 1.333100 2.505787 4.664632 2.704873 15 H 5.725616 2.129734 3.499691 5.590676 2.515159 16 H 5.714056 2.131177 2.809346 4.991487 3.786303 17 O 3.864689 2.377541 2.887906 3.675728 2.015514 18 S 3.490296 3.028675 2.625080 2.493178 3.582819 19 O 3.508344 4.316323 3.868199 2.975344 4.453716 11 12 13 14 15 11 C 0.000000 12 H 1.079995 0.000000 13 H 1.080714 1.800448 0.000000 14 C 3.027238 4.106614 2.821718 0.000000 15 H 4.107251 5.186608 3.858203 1.081487 0.000000 16 H 2.826342 3.860934 2.251708 1.081752 1.803844 17 O 4.085006 4.783767 4.681112 3.388917 3.701624 18 S 3.585279 3.928066 4.425070 4.222920 4.862974 19 O 4.816245 4.968746 5.748446 5.568031 6.141805 16 17 18 19 16 H 0.000000 17 O 4.291964 0.000000 18 S 4.869000 1.699816 0.000000 19 O 6.268798 2.627389 1.454683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275190 0.9883653 0.8729715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632049883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336754571229E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026393 0.000364027 -0.000184999 2 6 0.000159295 0.000211641 -0.000291087 3 6 -0.000048209 0.000324563 -0.000389586 4 6 -0.000211491 0.000421868 -0.000177052 5 1 -0.000010434 0.000037011 -0.000009946 6 1 -0.000049133 0.000045650 -0.000020512 7 6 -0.000154288 0.000027388 -0.000215557 8 6 -0.000248418 0.000256272 -0.000212520 9 1 -0.000012195 0.000032637 -0.000042531 10 1 0.000024163 0.000014411 -0.000020910 11 6 -0.000571275 -0.000277625 0.000541807 12 1 -0.000071363 -0.000032606 0.000057756 13 1 -0.000040016 -0.000048061 0.000090992 14 6 -0.000098023 -0.000345570 0.000584785 15 1 0.000000448 -0.000030595 0.000073442 16 1 -0.000005905 -0.000070332 0.000080601 17 8 0.000158601 0.000328733 -0.000376509 18 16 0.001161242 0.000098656 0.000013764 19 8 0.000043393 -0.001358066 0.000498061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358066 RMS 0.000325126 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027900801 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 5.44300 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059145 -1.528148 1.214567 2 6 0 -0.504656 -1.441356 -0.180320 3 6 0 0.308620 0.843061 0.866607 4 6 0 0.478292 -0.361554 1.731401 5 1 0 0.127682 -2.492712 1.695322 6 1 0 0.949359 -0.241349 2.700267 7 6 0 -1.583501 -0.356293 -0.216237 8 6 0 -1.092135 0.938515 0.320517 9 1 0 0.665729 1.774323 1.341702 10 1 0 -0.816156 -2.410377 -0.618544 11 6 0 -1.775502 2.086263 0.299209 12 1 0 -1.394597 3.016808 0.693294 13 1 0 -2.772826 2.178878 -0.106709 14 6 0 -2.805910 -0.580242 -0.698505 15 1 0 -3.125212 -1.535429 -1.092565 16 1 0 -3.581170 0.173143 -0.736772 17 8 0 0.542368 -0.993461 -1.072828 18 16 0 1.296104 0.481842 -0.693519 19 8 0 2.682011 0.301030 -0.288852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507021 0.000000 3 C 2.409552 2.641218 0.000000 4 C 1.343035 2.405584 1.492566 0.000000 5 H 1.079911 2.241257 3.441931 2.160108 0.000000 6 H 2.157693 3.442667 2.224589 1.084000 2.598789 7 C 2.473606 1.530542 2.488197 2.836250 3.338637 8 C 2.865169 2.501950 1.506467 2.479317 3.892475 9 H 3.360122 3.745256 1.104758 2.179212 4.315337 10 H 2.214673 1.108185 3.749087 3.375724 2.500317 11 C 4.155451 3.780091 2.492199 3.622508 5.151529 12 H 4.800179 4.629301 2.766978 3.999839 5.803121 13 H 4.848491 4.272716 3.496722 4.516880 5.786537 14 C 3.573081 2.511136 3.765059 4.091241 4.241923 15 H 3.932307 2.776392 4.613759 4.726310 4.389764 16 H 4.466991 3.518691 4.260292 4.780901 5.174693 17 O 2.398243 1.446873 2.681204 2.875258 3.175275 18 S 3.034950 2.684176 1.881381 2.694507 3.989956 19 O 3.533496 3.633530 2.694785 3.062159 4.273938 6 7 8 9 10 6 H 0.000000 7 C 3.864530 0.000000 8 C 3.350073 1.485285 0.000000 9 H 2.447258 3.467814 2.198063 0.000000 10 H 4.340073 2.229334 3.488993 4.852861 0.000000 11 C 4.313667 2.503723 1.335953 2.672771 4.688538 12 H 4.487500 3.498677 2.133014 2.491816 5.613364 13 H 5.252739 2.802424 2.132075 3.753028 5.015156 14 C 5.076273 1.333049 2.506402 4.664622 2.704609 15 H 5.715098 2.129597 3.500086 5.590291 2.514353 16 H 5.701819 2.131183 2.810507 4.991993 3.786008 17 O 3.868792 2.378876 2.888864 3.675023 2.014848 18 S 3.487265 3.036839 2.634484 2.491988 3.582205 19 O 3.497297 4.316474 3.875810 2.982397 4.438198 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.080741 1.800457 0.000000 14 C 3.027775 4.107028 2.822067 0.000000 15 H 4.107969 5.187214 3.859037 1.081489 0.000000 16 H 2.827318 3.861687 2.252415 1.081703 1.803803 17 O 4.091418 4.790957 4.689096 3.394383 3.707461 18 S 3.604779 3.948312 4.447523 4.237283 4.876131 19 O 4.837592 4.995878 5.771892 5.573306 6.143483 16 17 18 19 16 H 0.000000 17 O 4.298542 0.000000 18 S 4.887225 1.699562 0.000000 19 O 6.280480 2.620763 1.455056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349257 0.9857150 0.8708212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661159366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338425813301E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072495 0.000263208 -0.000155746 2 6 0.000081123 0.000153397 -0.000186064 3 6 -0.000039700 0.000243599 -0.000304303 4 6 -0.000059755 0.000306765 -0.000172005 5 1 0.000007829 0.000024761 -0.000009582 6 1 -0.000017809 0.000033048 -0.000018135 7 6 -0.000153418 -0.000002589 -0.000101918 8 6 -0.000207362 0.000186760 -0.000138202 9 1 -0.000010658 0.000023325 -0.000035576 10 1 0.000015851 0.000010740 -0.000012253 11 6 -0.000398064 -0.000231934 0.000326813 12 1 -0.000049746 -0.000022301 0.000031001 13 1 -0.000016097 -0.000041189 0.000064507 14 6 -0.000080434 -0.000231426 0.000405350 15 1 -0.000000575 -0.000018908 0.000050392 16 1 -0.000003053 -0.000046677 0.000053189 17 8 -0.000026781 0.000329264 -0.000341927 18 16 0.000929522 -0.000040506 0.000020667 19 8 -0.000043369 -0.000939337 0.000523791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939337 RMS 0.000243952 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032134761 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 5.74526 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062267 -1.521021 1.209661 2 6 0 -0.502293 -1.437307 -0.185385 3 6 0 0.307421 0.849851 0.858142 4 6 0 0.477652 -0.352899 1.726145 5 1 0 0.132442 -2.484874 1.691626 6 1 0 0.946484 -0.230102 2.695681 7 6 0 -1.585162 -0.356302 -0.217373 8 6 0 -1.095745 0.940258 0.316972 9 1 0 0.662471 1.783089 1.330890 10 1 0 -0.811334 -2.407571 -0.622556 11 6 0 -1.787851 2.082881 0.307386 12 1 0 -1.410754 3.014323 0.702891 13 1 0 -2.789036 2.169966 -0.090208 14 6 0 -2.810773 -0.587303 -0.687987 15 1 0 -3.128635 -1.544785 -1.077599 16 1 0 -3.590189 0.161995 -0.720624 17 8 0 0.540542 -0.985918 -1.080703 18 16 0 1.304431 0.481490 -0.693812 19 8 0 2.683930 0.280833 -0.275281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507279 0.000000 3 C 2.409295 2.641151 0.000000 4 C 1.343060 2.406279 1.492988 0.000000 5 H 1.079920 2.241306 3.441759 2.160019 0.000000 6 H 2.157909 3.443377 2.225140 1.083921 2.598998 7 C 2.471238 1.530425 2.488656 2.834161 3.335455 8 C 2.862827 2.501472 1.506623 2.476610 3.889685 9 H 3.360370 3.745226 1.104755 2.180099 4.315852 10 H 2.214987 1.108169 3.748984 3.376323 2.500425 11 C 4.150319 3.779842 2.492762 3.616407 5.144709 12 H 4.795410 4.629400 2.767882 3.993909 5.796570 13 H 4.841795 4.272081 3.497159 4.509461 5.777327 14 C 3.567528 2.510815 3.765510 4.086161 4.233892 15 H 3.926064 2.775836 4.613877 4.720898 4.380296 16 H 4.460827 3.518430 4.261105 4.774842 5.165544 17 O 2.400177 1.446669 2.680208 2.878031 3.177927 18 S 3.029230 2.684126 1.881031 2.689974 3.982862 19 O 3.510676 3.621064 2.693737 3.045486 4.245934 6 7 8 9 10 6 H 0.000000 7 C 3.861482 0.000000 8 C 3.346445 1.485302 0.000000 9 H 2.448726 3.467847 2.197661 0.000000 10 H 4.340737 2.229504 3.488777 4.852802 0.000000 11 C 4.304699 2.503211 1.335923 2.672361 4.688554 12 H 4.478178 3.498345 2.133052 2.491702 5.613649 13 H 5.241719 2.801342 2.131951 3.752612 5.014833 14 C 5.068904 1.333028 2.506932 4.664552 2.704702 15 H 5.707244 2.129505 3.500416 5.589996 2.514229 16 H 5.692652 2.131203 2.811504 4.992171 3.786069 17 O 3.872612 2.379153 2.888093 3.673969 2.014588 18 S 3.481832 3.046085 2.644427 2.491122 3.581650 19 O 3.479424 4.316762 3.882208 2.987114 4.423233 11 12 13 14 15 11 C 0.000000 12 H 1.079913 0.000000 13 H 1.080757 1.800446 0.000000 14 C 3.027708 4.106861 2.821409 0.000000 15 H 4.108022 5.187170 3.858711 1.081483 0.000000 16 H 2.827548 3.861620 2.251937 1.081667 1.803763 17 O 4.094597 4.794861 4.693269 3.397709 3.711495 18 S 3.623404 3.967146 4.468977 4.251736 4.889290 19 O 4.856305 5.019484 5.792791 5.578149 6.145120 16 17 18 19 16 H 0.000000 17 O 4.302360 0.000000 18 S 4.905110 1.698970 0.000000 19 O 6.291027 2.616768 1.455489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428337 0.9833226 0.8688203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866783858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339616063060E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100204 0.000171829 -0.000123455 2 6 0.000045863 0.000106174 -0.000122899 3 6 -0.000029548 0.000165038 -0.000207889 4 6 0.000003816 0.000196645 -0.000134839 5 1 0.000013811 0.000016019 -0.000009492 6 1 -0.000003500 0.000021038 -0.000013512 7 6 -0.000126124 -0.000017283 -0.000042753 8 6 -0.000148938 0.000123421 -0.000086402 9 1 -0.000008660 0.000014218 -0.000025514 10 1 0.000010956 0.000008428 -0.000007875 11 6 -0.000241612 -0.000157924 0.000161135 12 1 -0.000030724 -0.000013147 0.000012895 13 1 -0.000000214 -0.000029073 0.000039729 14 6 -0.000048916 -0.000151679 0.000285272 15 1 0.000000177 -0.000011014 0.000034850 16 1 0.000000655 -0.000031531 0.000036072 17 8 -0.000076186 0.000274462 -0.000263300 18 16 0.000672904 -0.000069236 0.000043943 19 8 -0.000133964 -0.000616385 0.000424034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672904 RMS 0.000172078 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038860380 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 6.04790 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067102 -1.514593 1.203946 2 6 0 -0.500101 -1.433393 -0.190409 3 6 0 0.305992 0.856313 0.850262 4 6 0 0.478390 -0.345005 1.720481 5 1 0 0.140502 -2.478056 1.686251 6 1 0 0.946275 -0.220039 2.690128 7 6 0 -1.587256 -0.356757 -0.217408 8 6 0 -1.099292 0.941739 0.313582 9 1 0 0.658812 1.791438 1.320904 10 1 0 -0.806614 -2.404778 -0.626776 11 6 0 -1.798580 2.079998 0.312433 12 1 0 -1.424625 3.012701 0.707835 13 1 0 -2.802959 2.161868 -0.078165 14 6 0 -2.815947 -0.594483 -0.676502 15 1 0 -3.132541 -1.554143 -1.061738 16 1 0 -3.599271 0.150919 -0.703453 17 8 0 0.537267 -0.977081 -1.089536 18 16 0 1.312428 0.481154 -0.693753 19 8 0 2.684638 0.261052 -0.259746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507495 0.000000 3 C 2.409015 2.641124 0.000000 4 C 1.343094 2.406977 1.493375 0.000000 5 H 1.079939 2.241327 3.441552 2.159918 0.000000 6 H 2.158136 3.444086 2.225670 1.083859 2.599169 7 C 2.469359 1.530288 2.489145 2.832392 3.333013 8 C 2.861256 2.500858 1.506700 2.474703 3.887969 9 H 3.360601 3.745222 1.104738 2.180964 4.316330 10 H 2.215254 1.108130 3.748899 3.376909 2.500498 11 C 4.146884 3.779261 2.493168 3.612178 5.140357 12 H 4.792469 4.629184 2.768633 3.990126 5.792696 13 H 4.837088 4.271025 3.497431 4.504086 5.771137 14 C 3.562956 2.510617 3.765941 4.081718 4.227415 15 H 3.920791 2.775524 4.614059 4.716098 4.372399 16 H 4.455827 3.518254 4.261770 4.769562 5.158304 17 O 2.402089 1.446645 2.679111 2.880830 3.180463 18 S 3.022433 2.684047 1.880862 2.684527 3.974262 19 O 3.485226 3.608118 2.691545 3.025911 4.214528 6 7 8 9 10 6 H 0.000000 7 C 3.858917 0.000000 8 C 3.343957 1.485311 0.000000 9 H 2.450194 3.467848 2.197184 0.000000 10 H 4.341377 2.229658 3.488424 4.852748 0.000000 11 C 4.298586 2.502631 1.335904 2.671901 4.688211 12 H 4.472277 3.497966 2.133111 2.491595 5.613573 13 H 5.233898 2.800141 2.131821 3.752129 5.014042 14 C 5.062482 1.333027 2.507418 4.664354 2.705006 15 H 5.700270 2.129444 3.500718 5.589656 2.514500 16 H 5.684716 2.131239 2.812410 4.992053 3.786344 17 O 3.876372 2.378867 2.885989 3.672832 2.014567 18 S 3.475111 3.055678 2.653913 2.490563 3.580981 19 O 3.457617 4.316545 3.887180 2.990737 4.407970 11 12 13 14 15 11 C 0.000000 12 H 1.079870 0.000000 13 H 1.080762 1.800422 0.000000 14 C 3.027520 4.106573 2.820575 0.000000 15 H 4.107892 5.186948 3.858079 1.081474 0.000000 16 H 2.827695 3.861426 2.251446 1.081641 1.803730 17 O 4.094805 4.795615 4.693930 3.400150 3.715005 18 S 3.639654 3.983044 4.487779 4.266236 4.902611 19 O 4.871878 5.039229 5.810318 5.582299 6.146356 16 17 18 19 16 H 0.000000 17 O 4.304926 0.000000 18 S 4.922797 1.698225 0.000000 19 O 6.300517 2.613949 1.455942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508586 0.9813768 0.8670405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247117358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340379342706E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074827 0.000089510 -0.000084727 2 6 0.000024667 0.000067104 -0.000081569 3 6 -0.000016122 0.000087355 -0.000111355 4 6 0.000010558 0.000092880 -0.000080951 5 1 0.000010912 0.000009624 -0.000008712 6 1 -0.000000003 0.000009847 -0.000008071 7 6 -0.000104893 -0.000025567 -0.000020554 8 6 -0.000086208 0.000065173 -0.000051790 9 1 -0.000006021 0.000005968 -0.000014157 10 1 0.000007394 0.000006865 -0.000006018 11 6 -0.000110850 -0.000081408 0.000036071 12 1 -0.000015182 -0.000006095 0.000000515 13 1 0.000008093 -0.000016006 0.000017699 14 6 -0.000006453 -0.000087080 0.000203929 15 1 0.000002211 -0.000004101 0.000024479 16 1 0.000007168 -0.000022201 0.000025285 17 8 -0.000057743 0.000193571 -0.000158430 18 16 0.000443874 -0.000050828 0.000076651 19 8 -0.000186230 -0.000334612 0.000241705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443874 RMS 0.000106295 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056432043 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 6.35047 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072503 -1.510082 1.196895 2 6 0 -0.497884 -1.429679 -0.196412 3 6 0 0.304187 0.861485 0.844231 4 6 0 0.479110 -0.339495 1.714977 5 1 0 0.149872 -2.473777 1.678151 6 1 0 0.946228 -0.213516 2.684810 7 6 0 -1.589713 -0.357813 -0.216239 8 6 0 -1.102213 0.942908 0.309761 9 1 0 0.654398 1.797902 1.314167 10 1 0 -0.801627 -2.401622 -0.633343 11 6 0 -1.805796 2.078496 0.311044 12 1 0 -1.433890 3.012893 0.704266 13 1 0 -2.811958 2.156231 -0.075773 14 6 0 -2.822330 -0.602572 -0.660952 15 1 0 -3.138302 -1.564496 -1.040990 16 1 0 -3.609726 0.138749 -0.680363 17 8 0 0.533487 -0.966631 -1.099043 18 16 0 1.319833 0.481784 -0.692581 19 8 0 2.684502 0.242744 -0.243774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507684 0.000000 3 C 2.408813 2.641153 0.000000 4 C 1.343135 2.407577 1.493703 0.000000 5 H 1.079954 2.241364 3.441396 2.159842 0.000000 6 H 2.158326 3.444700 2.226113 1.083811 2.599294 7 C 2.467314 1.530158 2.489607 2.830188 3.330491 8 C 2.860791 2.500119 1.506735 2.473817 3.887665 9 H 3.360820 3.745248 1.104701 2.181705 4.316743 10 H 2.215563 1.108080 3.748855 3.377464 2.500712 11 C 4.146159 3.778285 2.493478 3.610887 5.139728 12 H 4.792620 4.628582 2.769306 3.989938 5.793125 13 H 4.835457 4.269454 3.497590 4.501840 5.769372 14 C 3.557419 2.510568 3.766184 4.075997 4.219809 15 H 3.914123 2.775481 4.614127 4.709740 4.362637 16 H 4.449894 3.518201 4.262094 4.762872 5.149995 17 O 2.403991 1.446679 2.677853 2.883568 3.182994 18 S 3.015540 2.684021 1.880824 2.679113 3.965415 19 O 3.459836 3.595390 2.689330 3.006570 4.183018 6 7 8 9 10 6 H 0.000000 7 C 3.855893 0.000000 8 C 3.342797 1.485330 0.000000 9 H 2.451455 3.467749 2.196709 0.000000 10 H 4.341998 2.229846 3.487932 4.852711 0.000000 11 C 4.296710 2.502063 1.335886 2.671618 4.687396 12 H 4.471826 3.497609 2.133186 2.491812 5.613014 13 H 5.230725 2.798933 2.131670 3.751794 5.012617 14 C 5.054455 1.333049 2.507906 4.663797 2.705657 15 H 5.691232 2.129419 3.501037 5.589012 2.515354 16 H 5.674963 2.131299 2.813296 4.991361 3.786966 17 O 3.880088 2.378651 2.882114 3.671627 2.014597 18 S 3.468399 3.065499 2.661509 2.490383 3.580242 19 O 3.436041 4.316289 3.890482 2.994499 4.392896 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 H 1.080756 1.800390 0.000000 14 C 3.027581 4.106479 2.820201 0.000000 15 H 4.107914 5.186851 3.857713 1.081464 0.000000 16 H 2.828369 3.861627 2.252153 1.081632 1.803701 17 O 4.090646 4.791566 4.689493 3.403816 3.720597 18 S 3.650521 3.992578 4.500658 4.281862 4.917684 19 O 4.882682 5.053084 5.822434 5.586931 6.148717 16 17 18 19 16 H 0.000000 17 O 4.308523 0.000000 18 S 4.941495 1.697486 0.000000 19 O 6.310209 2.611693 1.456328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586622 0.9800112 0.8654139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737696435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340757085234E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026799 0.000023733 -0.000040727 2 6 0.000001250 0.000035416 -0.000050663 3 6 0.000000207 0.000017867 -0.000030301 4 6 -0.000004334 0.000004105 -0.000028554 5 1 0.000004026 0.000005028 -0.000006457 6 1 -0.000000582 0.000000589 -0.000002569 7 6 -0.000120631 -0.000035394 -0.000029774 8 6 -0.000028172 0.000005754 -0.000028791 9 1 -0.000002541 -0.000000246 -0.000003642 10 1 0.000003326 0.000006097 -0.000004507 11 6 -0.000015802 -0.000009488 -0.000040634 12 1 -0.000003538 -0.000001613 -0.000006491 13 1 0.000006635 -0.000003291 0.000000006 14 6 0.000065838 -0.000020328 0.000144171 15 1 0.000007416 0.000004477 0.000017394 16 1 0.000021672 -0.000018171 0.000017742 17 8 -0.000015845 0.000099705 -0.000047279 18 16 0.000238073 -0.000029108 0.000089230 19 8 -0.000183797 -0.000085131 0.000051845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238073 RMS 0.000055904 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 = 0.000000044 at pt 39 Maximum DWI gradient std dev = 0.124443128 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29883 NET REACTION COORDINATE UP TO THIS POINT = 6.64929 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000715 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065981 -1.598652 1.202271 2 6 0 -0.750287 -1.560494 0.090577 3 6 0 0.142695 0.825376 1.166032 4 6 0 0.519921 -0.368235 1.748246 5 1 0 0.476097 -2.534271 1.570784 6 1 0 1.263696 -0.387296 2.547714 7 6 0 -1.612809 -0.375381 -0.159791 8 6 0 -1.104543 0.915485 0.378345 9 1 0 0.564818 1.767774 1.520543 10 1 0 -0.951447 -2.455879 -0.499662 11 6 0 -1.728089 2.088777 0.192814 12 1 0 -1.367821 3.023617 0.594363 13 1 0 -2.647315 2.196442 -0.362730 14 6 0 -2.782693 -0.510417 -0.799769 15 1 0 -3.141267 -1.451789 -1.191470 16 1 0 -3.465836 0.308594 -0.975772 17 8 0 0.614460 -0.827004 -1.164584 18 16 0 1.350789 0.372553 -0.776547 19 8 0 2.708594 0.490670 -0.350007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379714 0.000000 3 C 2.425512 2.765212 0.000000 4 C 1.420590 2.404740 1.380572 0.000000 5 H 1.085992 2.154824 3.400324 2.173735 0.000000 6 H 2.170743 3.386745 2.153198 1.092115 2.486807 7 C 2.483936 1.486984 2.506276 2.861676 3.466874 8 C 2.893071 2.517693 1.477895 2.482629 3.977580 9 H 3.418035 3.853787 1.091779 2.148581 4.303253 10 H 2.160225 1.091128 3.839051 3.402392 2.516102 11 C 4.223130 3.779383 2.458286 3.675572 5.303754 12 H 4.877572 4.652873 2.727770 4.049652 5.936628 13 H 4.920766 4.233057 3.464259 4.589681 5.989475 14 C 3.647926 2.454802 3.769166 4.173710 4.509458 15 H 4.004748 2.715189 4.639796 4.818746 4.678369 16 H 4.566748 3.464794 4.227989 4.874898 5.486862 17 O 2.549171 1.993984 2.895633 2.950252 3.227405 18 S 3.074427 2.983805 2.331985 2.759291 3.837274 19 O 3.709210 4.045398 2.999040 3.151297 4.221818 6 7 8 9 10 6 H 0.000000 7 C 3.950317 0.000000 8 C 3.465827 1.488038 0.000000 9 H 2.487537 3.486932 2.194945 0.000000 10 H 4.297952 2.209385 3.487180 4.921335 0.000000 11 C 4.541726 2.491926 1.341584 2.668957 4.662252 12 H 4.730200 3.490266 2.135463 2.483958 5.603136 13 H 5.517463 2.779507 2.137800 3.748103 4.953666 14 C 5.253006 1.340312 2.497466 4.666888 2.688559 15 H 5.875232 2.135229 3.495218 5.608536 2.506413 16 H 5.938661 2.137138 2.788845 4.960542 3.767113 17 O 3.794207 2.484813 2.893417 3.734333 2.355296 18 S 3.411109 3.118125 2.767165 2.800182 3.657456 19 O 3.354898 4.411434 3.905250 3.118610 4.701111 11 12 13 14 15 11 C 0.000000 12 H 1.079333 0.000000 13 H 1.079443 1.799264 0.000000 14 C 2.975436 4.053994 2.745253 0.000000 15 H 4.055727 5.134547 3.773644 1.080827 0.000000 16 H 2.748529 3.773373 2.147037 1.080944 1.803002 17 O 3.978925 4.674464 4.519222 3.431321 3.807435 18 S 3.655760 4.037125 4.413916 4.226802 4.866102 19 O 4.746869 4.891300 5.620995 5.599884 6.221100 16 17 18 19 16 H 0.000000 17 O 4.239580 0.000000 18 S 4.821168 1.460031 0.000000 19 O 6.208729 2.604842 1.428119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527758 0.9379752 0.8569569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4240750357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= 0.008337 0.000049 -0.007840 Rot= 0.999999 -0.000733 0.000756 0.000746 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612921643557E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164316 -0.000287021 0.000258363 2 6 -0.002909048 -0.001175608 0.002454791 3 6 -0.001662191 0.000467836 0.002329829 4 6 0.000101557 0.000046831 0.000296401 5 1 0.000109818 0.000077188 -0.000095772 6 1 0.000064769 -0.000026112 -0.000134107 7 6 -0.000289210 -0.000332409 0.000449432 8 6 -0.000162154 -0.000158281 0.000243680 9 1 -0.000127467 0.000031149 0.000157855 10 1 -0.000291569 -0.000117538 0.000239802 11 6 0.000117146 -0.000099114 -0.000176515 12 1 -0.000008320 -0.000008276 0.000008255 13 1 0.000044640 0.000000143 -0.000073204 14 6 0.000076550 0.000220997 -0.000196365 15 1 -0.000030183 0.000016462 0.000031227 16 1 0.000074217 0.000031910 -0.000117453 17 8 0.002414307 0.001022752 -0.003236816 18 16 0.002365704 -0.000214218 -0.002320392 19 8 0.000275747 0.000503308 -0.000119010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236816 RMS 0.000975241 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 = 0.000006165 at pt 17 Maximum DWI gradient std dev = 0.047198497 at pt 19 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.30307 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063174 -1.601177 1.201559 2 6 0 -0.768612 -1.568783 0.109410 3 6 0 0.131931 0.826165 1.182815 4 6 0 0.520200 -0.364946 1.749553 5 1 0 0.487113 -2.532824 1.565441 6 1 0 1.272401 -0.389683 2.540846 7 6 0 -1.614535 -0.377108 -0.156636 8 6 0 -1.105798 0.914230 0.380222 9 1 0 0.556137 1.769858 1.531317 10 1 0 -0.970621 -2.462459 -0.482618 11 6 0 -1.727418 2.088232 0.191427 12 1 0 -1.368306 3.022990 0.594338 13 1 0 -2.643884 2.196457 -0.368793 14 6 0 -2.782574 -0.508877 -0.801376 15 1 0 -3.143738 -1.450544 -1.189973 16 1 0 -3.460800 0.312245 -0.985122 17 8 0 0.627631 -0.820157 -1.180283 18 16 0 1.356151 0.371120 -0.782853 19 8 0 2.710235 0.493305 -0.350501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373210 0.000000 3 C 2.428389 2.774699 0.000000 4 C 1.427388 2.408387 1.375025 0.000000 5 H 1.086324 2.150871 3.399318 2.175933 0.000000 6 H 2.173394 3.386428 2.150165 1.092046 2.482165 7 C 2.481480 1.485414 2.508413 2.861957 3.468369 8 C 2.892812 2.520394 1.477797 2.480973 3.977975 9 H 3.422811 3.863070 1.091769 2.146231 4.303371 10 H 2.155687 1.090853 3.847640 3.406566 2.514852 11 C 4.223544 3.781507 2.456184 3.673912 5.305301 12 H 4.878604 4.656090 2.724528 4.047109 5.937397 13 H 4.920995 4.233480 3.462706 4.589074 5.992537 14 C 3.647348 2.451322 3.770105 4.175677 4.515422 15 H 4.003298 2.709907 4.641501 4.821180 4.684732 16 H 4.567401 3.461813 4.227503 4.877028 5.494161 17 O 2.569391 2.042851 2.922384 2.966934 3.239131 18 S 3.082148 3.012304 2.360007 2.766530 3.834397 19 O 3.715196 4.070147 3.018196 3.153265 4.215514 6 7 8 9 10 6 H 0.000000 7 C 3.951072 0.000000 8 C 3.467610 1.488148 0.000000 9 H 2.489137 3.488619 2.195256 0.000000 10 H 4.297544 2.206712 3.487806 4.929445 0.000000 11 C 4.545190 2.492347 1.341766 2.666700 4.662174 12 H 4.733768 3.490739 2.135796 2.480272 5.604297 13 H 5.521903 2.779893 2.137952 3.746003 4.951592 14 C 5.256186 1.340660 2.496595 4.667021 2.683518 15 H 5.877646 2.135067 3.494405 5.609410 2.499352 16 H 5.943766 2.137824 2.787936 4.959122 3.761979 17 O 3.801031 2.504286 2.906552 3.750475 2.395474 18 S 3.410691 3.126814 2.776491 2.819907 3.678747 19 O 3.347674 4.415748 3.908099 3.132246 4.722573 11 12 13 14 15 11 C 0.000000 12 H 1.079385 0.000000 13 H 1.079569 1.799411 0.000000 14 C 2.973884 4.052439 2.743209 0.000000 15 H 4.054277 5.133073 3.771579 1.080825 0.000000 16 H 2.746454 3.771123 2.144171 1.080738 1.802753 17 O 3.985796 4.680045 4.523415 3.445281 3.823702 18 S 3.661433 4.043728 4.416286 4.231287 4.871674 19 O 4.746603 4.891474 5.618509 5.601661 6.225131 16 17 18 19 16 H 0.000000 17 O 4.246844 0.000000 18 S 4.821555 1.451838 0.000000 19 O 6.206223 2.598261 1.426675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455438 0.9332268 0.8546695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0297423232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000026 -0.000018 0.000014 Rot= 1.000000 0.000030 -0.000008 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534981409646E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383053 -0.000434212 0.000222841 2 6 -0.004336944 -0.001795930 0.004085978 3 6 -0.002614704 0.000396486 0.003766764 4 6 0.000086325 0.000313138 0.000364104 5 1 0.000176314 0.000073470 -0.000118653 6 1 0.000130492 -0.000039681 -0.000162862 7 6 -0.000552359 -0.000470778 0.000814570 8 6 -0.000330948 -0.000294707 0.000544605 9 1 -0.000202397 0.000041387 0.000249036 10 1 -0.000452356 -0.000182430 0.000384223 11 6 0.000172973 -0.000153903 -0.000348007 12 1 -0.000011235 -0.000014909 0.000001020 13 1 0.000081118 0.000000195 -0.000126888 14 6 0.000064877 0.000392536 -0.000384483 15 1 -0.000052482 0.000031388 0.000034784 16 1 0.000121992 0.000061353 -0.000195280 17 8 0.003884345 0.001790263 -0.005105627 18 16 0.003677822 -0.000590804 -0.003866352 19 8 0.000540220 0.000877138 -0.000159771 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105627 RMS 0.001553949 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 = 0.000004735 at pt 14 Maximum DWI gradient std dev = 0.026187413 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 0.60613 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060765 -1.603411 1.201473 2 6 0 -0.786508 -1.576482 0.127755 3 6 0 0.120971 0.826849 1.199337 4 6 0 0.520523 -0.362335 1.751011 5 1 0 0.496854 -2.531573 1.560791 6 1 0 1.280459 -0.391771 2.534629 7 6 0 -1.616896 -0.378938 -0.152844 8 6 0 -1.107519 0.912811 0.382787 9 1 0 0.545936 1.771657 1.543818 10 1 0 -0.992097 -2.469930 -0.463121 11 6 0 -1.726718 2.087618 0.189788 12 1 0 -1.368751 3.022314 0.593986 13 1 0 -2.639932 2.196511 -0.375784 14 6 0 -2.782528 -0.507143 -0.803254 15 1 0 -3.146507 -1.448984 -1.188788 16 1 0 -3.455203 0.316365 -0.995489 17 8 0 0.640268 -0.814027 -1.196576 18 16 0 1.361928 0.369905 -0.789309 19 8 0 2.712242 0.496272 -0.350914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368016 0.000000 3 C 2.431006 2.783488 0.000000 4 C 1.433053 2.411938 1.370454 0.000000 5 H 1.086631 2.147745 3.398666 2.177691 0.000000 6 H 2.175553 3.386582 2.147662 1.091982 2.478134 7 C 2.479527 1.484046 2.510477 2.862429 3.469628 8 C 2.892492 2.522830 1.477610 2.479629 3.978126 9 H 3.426905 3.871780 1.091753 2.144178 4.303543 10 H 2.151800 1.090710 3.856350 3.410624 2.513363 11 C 4.224014 3.783315 2.454115 3.672843 5.306679 12 H 4.879538 4.658896 2.721359 4.045234 5.938085 13 H 4.921474 4.233699 3.461151 4.589055 5.995375 14 C 3.647609 2.448339 3.770970 4.177965 4.521214 15 H 4.002973 2.705390 4.643164 4.823934 4.691084 16 H 4.568830 3.459260 4.226922 4.879579 5.501279 17 O 2.590288 2.090666 2.950008 2.984399 3.251708 18 S 3.090342 3.040594 2.388197 2.774412 3.832740 19 O 3.721412 4.094714 3.037638 3.155776 4.210748 6 7 8 9 10 6 H 0.000000 7 C 3.951878 0.000000 8 C 3.469121 1.488280 0.000000 9 H 2.490312 3.490209 2.195342 0.000000 10 H 4.297646 2.204290 3.488813 4.938058 0.000000 11 C 4.548490 2.492660 1.341949 2.664241 4.662317 12 H 4.737129 3.491109 2.136084 2.476358 5.605719 13 H 5.526226 2.780151 2.138131 3.743678 4.949612 14 C 5.259529 1.340958 2.495719 4.666942 2.678408 15 H 5.880439 2.134922 3.493622 5.610152 2.492069 16 H 5.948923 2.138426 2.786935 4.957324 3.756826 17 O 3.809205 2.524574 2.920808 3.768876 2.438153 18 S 3.411063 3.136757 2.786884 2.841520 3.703039 19 O 3.341404 4.421160 3.911828 3.147936 4.746901 11 12 13 14 15 11 C 0.000000 12 H 1.079432 0.000000 13 H 1.079671 1.799529 0.000000 14 C 2.972146 4.050693 2.740950 0.000000 15 H 4.052632 5.131394 3.769247 1.080824 0.000000 16 H 2.744063 3.768537 2.140946 1.080560 1.802529 17 O 3.993016 4.686128 4.527334 3.458962 3.839649 18 S 3.667274 4.050356 4.418413 4.236263 4.877902 19 O 4.746483 4.891649 5.615799 5.603923 6.229847 16 17 18 19 16 H 0.000000 17 O 4.253364 0.000000 18 S 4.821838 1.445115 0.000000 19 O 6.203645 2.593281 1.425309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380299 0.9281897 0.8522224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6138036910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430687091693E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433238 -0.000465810 0.000315816 2 6 -0.004965449 -0.001981472 0.004833947 3 6 -0.003121007 0.000330523 0.004450723 4 6 0.000101103 0.000307837 0.000461663 5 1 0.000186918 0.000064493 -0.000117394 6 1 0.000151386 -0.000041723 -0.000161670 7 6 -0.000834814 -0.000563816 0.001173121 8 6 -0.000549272 -0.000403904 0.000859942 9 1 -0.000275050 0.000041968 0.000335574 10 1 -0.000567087 -0.000213618 0.000505898 11 6 0.000208168 -0.000199352 -0.000502350 12 1 -0.000011288 -0.000018568 -0.000011342 13 1 0.000110423 0.000000606 -0.000173444 14 6 0.000040816 0.000529019 -0.000552079 15 1 -0.000069182 0.000045611 0.000028066 16 1 0.000157938 0.000085771 -0.000255657 17 8 0.004468335 0.001935368 -0.006248386 18 16 0.004606463 -0.000631625 -0.004815731 19 8 0.000794838 0.001178694 -0.000126698 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248386 RMS 0.001861962 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 = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014760634 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.90922 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058719 -1.605370 1.201987 2 6 0 -0.803807 -1.583476 0.145593 3 6 0 0.109914 0.827319 1.215540 4 6 0 0.520890 -0.360408 1.752670 5 1 0 0.505221 -2.530596 1.556874 6 1 0 1.287786 -0.393598 2.529231 7 6 0 -1.619976 -0.380849 -0.148291 8 6 0 -1.109801 0.911212 0.386158 9 1 0 0.534129 1.773104 1.558169 10 1 0 -1.015479 -2.477984 -0.441409 11 6 0 -1.725979 2.086930 0.187838 12 1 0 -1.369084 3.021627 0.593085 13 1 0 -2.635430 2.196568 -0.383781 14 6 0 -2.782546 -0.505187 -0.805453 15 1 0 -3.149496 -1.447028 -1.188154 16 1 0 -3.449014 0.320983 -1.006880 17 8 0 0.652334 -0.808633 -1.213380 18 16 0 1.368110 0.368885 -0.796009 19 8 0 2.714598 0.499611 -0.351164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363965 0.000000 3 C 2.433265 2.791344 0.000000 4 C 1.437631 2.415246 1.366786 0.000000 5 H 1.086900 2.145299 3.398289 2.179059 0.000000 6 H 2.177286 3.387078 2.145647 1.091915 2.474802 7 C 2.478047 1.482839 2.512414 2.863106 3.470657 8 C 2.892093 2.524870 1.477369 2.478613 3.978054 9 H 3.430301 3.879699 1.091724 2.142400 4.303797 10 H 2.148513 1.090652 3.864843 3.414460 2.511659 11 C 4.224539 3.784715 2.452203 3.672409 5.307924 12 H 4.880419 4.661197 2.718433 4.044107 5.938779 13 H 4.922177 4.233652 3.459709 4.589651 5.997992 14 C 3.648699 2.445936 3.771779 4.180627 4.526840 15 H 4.003810 2.701806 4.644799 4.827103 4.697473 16 H 4.571009 3.457207 4.226287 4.882576 5.508204 17 O 2.611737 2.137179 2.978290 3.002605 3.265135 18 S 3.099061 3.068476 2.416516 2.783059 3.832444 19 O 3.727857 4.118882 3.057177 3.158814 4.207626 6 7 8 9 10 6 H 0.000000 7 C 3.952767 0.000000 8 C 3.470405 1.488400 0.000000 9 H 2.491095 3.491659 2.195216 0.000000 10 H 4.298185 2.202115 3.490045 4.946852 0.000000 11 C 4.551695 2.492820 1.342133 2.661651 4.662532 12 H 4.740399 3.491336 2.136328 2.472331 5.607222 13 H 5.530481 2.780230 2.138338 3.741202 4.947625 14 C 5.263096 1.341228 2.494835 4.666653 2.673384 15 H 5.883718 2.134827 3.492866 5.610760 2.484860 16 H 5.954157 2.138954 2.785829 4.955155 3.751809 17 O 3.818794 2.545743 2.936240 3.789567 2.482795 18 S 3.412485 3.148063 2.798514 2.865225 3.729866 19 O 3.336209 4.427742 3.916514 3.165720 4.773646 11 12 13 14 15 11 C 0.000000 12 H 1.079472 0.000000 13 H 1.079754 1.799617 0.000000 14 C 2.970191 4.048729 2.738418 0.000000 15 H 4.050754 5.129479 3.766572 1.080822 0.000000 16 H 2.741308 3.765564 2.137285 1.080421 1.802342 17 O 4.000509 4.692584 4.530878 3.472303 3.855139 18 S 3.673285 4.056952 4.420259 4.241703 4.884678 19 O 4.746455 4.891690 5.612800 5.606656 6.235187 16 17 18 19 16 H 0.000000 17 O 4.259077 0.000000 18 S 4.821975 1.439820 0.000000 19 O 6.200967 2.589952 1.424081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302638 0.9228746 0.8496344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1780706038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313935673034E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428086 -0.000444092 0.000413585 2 6 -0.005051300 -0.001920401 0.005061284 3 6 -0.003308634 0.000211793 0.004654076 4 6 0.000107083 0.000233099 0.000525670 5 1 0.000170022 0.000051317 -0.000102321 6 1 0.000150254 -0.000038424 -0.000144617 7 6 -0.001089258 -0.000605371 0.001460748 8 6 -0.000758887 -0.000478237 0.001147288 9 1 -0.000325406 0.000034399 0.000394439 10 1 -0.000628502 -0.000219547 0.000587836 11 6 0.000230591 -0.000233289 -0.000626237 12 1 -0.000007949 -0.000019420 -0.000028380 13 1 0.000131674 -0.000000734 -0.000205920 14 6 0.000020567 0.000625157 -0.000682185 15 1 -0.000076979 0.000058482 0.000011950 16 1 0.000182781 0.000100066 -0.000291446 17 8 0.004571674 0.001865376 -0.006777075 18 16 0.005137453 -0.000614420 -0.005325426 19 8 0.000972902 0.001394244 -0.000073270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777075 RMS 0.001987694 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010087779 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 1.21233 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056935 -1.607100 1.203005 2 6 0 -0.820440 -1.589771 0.162970 3 6 0 0.098850 0.827498 1.231369 4 6 0 0.521272 -0.359055 1.754491 5 1 0 0.512278 -2.529898 1.553675 6 1 0 1.294432 -0.395202 2.524586 7 6 0 -1.623748 -0.382812 -0.143011 8 6 0 -1.112653 0.909451 0.390328 9 1 0 0.521022 1.774155 1.574003 10 1 0 -1.040175 -2.486308 -0.417938 11 6 0 -1.725194 2.086175 0.185589 12 1 0 -1.369219 3.020970 0.591505 13 1 0 -2.630446 2.196575 -0.392636 14 6 0 -2.782604 -0.503042 -0.807959 15 1 0 -3.152547 -1.444674 -1.188261 16 1 0 -3.442325 0.325993 -1.019039 17 8 0 0.663898 -0.803788 -1.230528 18 16 0 1.374636 0.367972 -0.802942 19 8 0 2.717228 0.503307 -0.351274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360794 0.000000 3 C 2.435124 2.798170 0.000000 4 C 1.441306 2.418221 1.363820 0.000000 5 H 1.087135 2.143370 3.398075 2.180131 0.000000 6 H 2.178686 3.387759 2.144020 1.091847 2.472118 7 C 2.476961 1.481782 2.514182 2.863946 3.471502 8 C 2.891610 2.526497 1.477094 2.477854 3.977801 9 H 3.433060 3.886712 1.091690 2.140832 4.304110 10 H 2.145720 1.090650 3.872841 3.418007 2.509834 11 C 4.225092 3.785719 2.450523 3.672494 5.309056 12 H 4.881279 4.663017 2.715874 4.043645 5.939523 13 H 4.923011 4.233348 3.458442 4.590722 6.000366 14 C 3.650466 2.444130 3.772528 4.183596 4.532296 15 H 4.005659 2.699185 4.646391 4.830663 4.703920 16 H 4.573746 3.455659 4.225608 4.885884 5.514876 17 O 2.633590 2.182399 3.006877 3.021336 3.279364 18 S 3.108226 3.095820 2.444834 2.792358 3.833400 19 O 3.734536 4.142525 3.076648 3.162299 4.206063 6 7 8 9 10 6 H 0.000000 7 C 3.953732 0.000000 8 C 3.471489 1.488493 0.000000 9 H 2.491562 3.492947 2.194925 0.000000 10 H 4.299019 2.200190 3.491379 4.955473 0.000000 11 C 4.554808 2.492823 1.342313 2.659048 4.662735 12 H 4.743635 3.491422 2.136542 2.468372 5.608685 13 H 5.534633 2.780106 2.138555 3.738698 4.945604 14 C 5.266850 1.341476 2.493945 4.666188 2.668618 15 H 5.887465 2.134789 3.492136 5.611245 2.478006 16 H 5.959385 2.139405 2.784620 4.952692 3.747090 17 O 3.829543 2.567730 2.952710 3.812034 2.528841 18 S 3.414866 3.160615 2.811352 2.890653 3.758518 19 O 3.332002 4.435386 3.922106 3.185132 4.802116 11 12 13 14 15 11 C 0.000000 12 H 1.079503 0.000000 13 H 1.079821 1.799681 0.000000 14 C 2.968045 4.046580 2.735612 0.000000 15 H 4.048665 5.127357 3.763549 1.080814 0.000000 16 H 2.738231 3.762249 2.133215 1.080317 1.802184 17 O 4.008121 4.699164 4.533977 3.485310 3.870112 18 S 3.679451 4.063449 4.421857 4.247509 4.891783 19 O 4.746452 4.891473 5.609500 5.609764 6.240948 16 17 18 19 16 H 0.000000 17 O 4.264059 0.000000 18 S 4.821989 1.435619 0.000000 19 O 6.198181 2.588002 1.422980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223587 0.9173424 0.8469418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7292831533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193590871618E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407881 -0.000402803 0.000496320 2 6 -0.004846606 -0.001744803 0.004989095 3 6 -0.003293777 0.000081328 0.004570140 4 6 0.000101917 0.000139697 0.000560062 5 1 0.000142536 0.000038024 -0.000082786 6 1 0.000138827 -0.000033494 -0.000123312 7 6 -0.001289657 -0.000610803 0.001665404 8 6 -0.000935851 -0.000519484 0.001377208 9 1 -0.000352924 0.000022295 0.000424759 10 1 -0.000645291 -0.000206908 0.000631065 11 6 0.000246122 -0.000255869 -0.000713005 12 1 -0.000001734 -0.000018296 -0.000047204 13 1 0.000144746 -0.000003481 -0.000223810 14 6 0.000011811 0.000679503 -0.000770442 15 1 -0.000076426 0.000068264 -0.000009366 16 1 0.000196629 0.000105821 -0.000305679 17 8 0.004424164 0.001722234 -0.006888727 18 16 0.005372683 -0.000593184 -0.005527732 19 8 0.001070712 0.001531958 -0.000021988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888727 RMS 0.002001504 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= -0.0004014623 Current lowest Hessian eigenvalue = 0.0000626650 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007780331 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.51546 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055307 -1.608655 1.204447 2 6 0 -0.836423 -1.595421 0.179945 3 6 0 0.087848 0.827360 1.246794 4 6 0 0.521637 -0.358174 1.756443 5 1 0 0.518150 -2.529467 1.551130 6 1 0 1.300481 -0.396627 2.520579 7 6 0 -1.628158 -0.384801 -0.137065 8 6 0 -1.116058 0.907554 0.395248 9 1 0 0.506961 1.774796 1.590913 10 1 0 -1.065626 -2.494627 -0.393190 11 6 0 -1.724350 2.085362 0.183077 12 1 0 -1.369071 3.020373 0.589165 13 1 0 -2.625072 2.196493 -0.402147 14 6 0 -2.782670 -0.500752 -0.810738 15 1 0 -3.155493 -1.441960 -1.189235 16 1 0 -3.435243 0.331262 -1.031695 17 8 0 0.675046 -0.799337 -1.247898 18 16 0 1.381453 0.367106 -0.810086 19 8 0 2.720058 0.507329 -0.351267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358294 0.000000 3 C 2.436600 2.803981 0.000000 4 C 1.444252 2.420837 1.361399 0.000000 5 H 1.087340 2.141835 3.397950 2.180981 0.000000 6 H 2.179833 3.388515 2.142698 1.091779 2.469996 7 C 2.476193 1.480858 2.515765 2.864909 3.472209 8 C 2.891057 2.527733 1.476804 2.477290 3.977413 9 H 3.435271 3.892797 1.091654 2.139434 4.304461 10 H 2.143335 1.090683 3.880160 3.421221 2.507975 11 C 4.225652 3.786369 2.449107 3.672984 5.310087 12 H 4.882143 4.664411 2.713742 4.043748 5.940346 13 H 4.923893 4.232813 3.457378 4.592125 6.002486 14 C 3.652744 2.442874 3.773220 4.186788 4.537568 15 H 4.008333 2.697460 4.647935 4.834552 4.710406 16 H 4.576850 3.454569 4.224901 4.889370 5.521239 17 O 2.655761 2.226437 3.035528 3.040432 3.294317 18 S 3.117794 3.122602 2.473055 2.802212 3.835462 19 O 3.741461 4.165608 3.095924 3.166164 4.205905 6 7 8 9 10 6 H 0.000000 7 C 3.954762 0.000000 8 C 3.472403 1.488551 0.000000 9 H 2.491793 3.494066 2.194519 0.000000 10 H 4.300014 2.198502 3.492709 4.963634 0.000000 11 C 4.557828 2.492679 1.342485 2.656540 4.662864 12 H 4.746869 3.491382 2.136732 2.464641 5.610020 13 H 5.538643 2.779781 2.138767 3.736274 4.943537 14 C 5.270734 1.341707 2.493055 4.665588 2.664231 15 H 5.891616 2.134806 3.491431 5.611622 2.471708 16 H 5.964525 2.139781 2.783325 4.950034 3.742783 17 O 3.841193 2.590470 2.970094 3.835787 2.575747 18 S 3.418066 3.174284 2.825328 2.917383 3.788339 19 O 3.328638 4.443957 3.928518 3.205672 4.831656 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.079878 1.799727 0.000000 14 C 2.965753 4.044293 2.732565 0.000000 15 H 4.046406 5.125078 3.760212 1.080800 0.000000 16 H 2.734902 3.758666 2.128801 1.080241 1.802053 17 O 4.015753 4.705677 4.536636 3.498008 3.884511 18 S 3.685754 4.069780 4.423269 4.253598 4.899015 19 O 4.746417 4.890887 5.605914 5.613141 6.246920 16 17 18 19 16 H 0.000000 17 O 4.268427 0.000000 18 S 4.821924 1.432229 0.000000 19 O 6.195297 2.587160 1.421985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143955 0.9116484 0.8441709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2727444682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.749464327157E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395225 -0.000359966 0.000556965 2 6 -0.004510320 -0.001534083 0.004760794 3 6 -0.003158560 -0.000037490 0.004329760 4 6 0.000084297 0.000055150 0.000570617 5 1 0.000113524 0.000026509 -0.000063773 6 1 0.000123788 -0.000028661 -0.000103448 7 6 -0.001428437 -0.000592341 0.001789446 8 6 -0.001068413 -0.000531928 0.001537337 9 1 -0.000360657 0.000009035 0.000431117 10 1 -0.000629956 -0.000183555 0.000642054 11 6 0.000257812 -0.000268216 -0.000760577 12 1 0.000006324 -0.000016182 -0.000064869 13 1 0.000150567 -0.000006932 -0.000228777 14 6 0.000015407 0.000694961 -0.000817242 15 1 -0.000069442 0.000074051 -0.000031417 16 1 0.000201235 0.000104715 -0.000303330 17 8 0.004166064 0.001569824 -0.006740076 18 16 0.005400045 -0.000578312 -0.005522539 19 8 0.001101947 0.001603420 0.000017957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740076 RMS 0.001949957 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320559 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81861 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053728 -1.610081 1.206257 2 6 0 -0.851821 -1.600505 0.196578 3 6 0 0.076960 0.826914 1.261802 4 6 0 0.521942 -0.357676 1.758500 5 1 0 0.522975 -2.529275 1.549165 6 1 0 1.306018 -0.397920 2.517077 7 6 0 -1.633139 -0.386795 -0.130532 8 6 0 -1.119973 0.905555 0.400839 9 1 0 0.492281 1.775034 1.608512 10 1 0 -1.091373 -2.502737 -0.367603 11 6 0 -1.723438 2.084502 0.180355 12 1 0 -1.368568 3.019853 0.586058 13 1 0 -2.619401 2.196300 -0.412092 14 6 0 -2.782715 -0.498377 -0.813741 15 1 0 -3.158189 -1.438963 -1.191109 16 1 0 -3.427877 0.336653 -1.044602 17 8 0 0.685876 -0.795155 -1.265410 18 16 0 1.388515 0.366252 -0.817416 19 8 0 2.723023 0.511640 -0.351169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356305 0.000000 3 C 2.437739 2.808861 0.000000 4 C 1.446623 2.423108 1.359401 0.000000 5 H 1.087518 2.140600 3.397868 2.181665 0.000000 6 H 2.180783 3.389277 2.141615 1.091711 2.468336 7 C 2.475672 1.480051 2.517165 2.865949 3.472812 8 C 2.890449 2.528629 1.476513 2.476869 3.976931 9 H 3.437026 3.898004 1.091619 2.138183 4.304827 10 H 2.141290 1.090737 3.886713 3.424089 2.506156 11 C 4.226197 3.786721 2.447956 3.673759 5.311021 12 H 4.883018 4.665452 2.712041 4.044299 5.941240 13 H 4.924755 4.232085 3.456516 4.593724 6.004341 14 C 3.655364 2.442085 3.773860 4.190105 4.542626 15 H 4.011614 2.696498 4.649426 4.838671 4.716868 16 H 4.580143 3.453863 4.224185 4.892908 5.527241 17 O 2.678218 2.269474 3.064097 3.059787 3.309915 18 S 3.127747 3.148877 2.501106 2.812537 3.838481 19 O 3.748655 4.188161 3.114919 3.170358 4.206975 6 7 8 9 10 6 H 0.000000 7 C 3.955831 0.000000 8 C 3.473175 1.488577 0.000000 9 H 2.491864 3.495023 2.194045 0.000000 10 H 4.301060 2.197026 3.493962 4.971148 0.000000 11 C 4.560734 2.492411 1.342647 2.654207 4.662888 12 H 4.750097 3.491239 2.136906 2.461249 5.611178 13 H 5.542465 2.779275 2.138963 3.734015 4.941437 14 C 5.274673 1.341921 2.492176 4.664902 2.660289 15 H 5.896063 2.134868 3.490757 5.611915 2.466071 16 H 5.969499 2.140091 2.781972 4.947282 3.738946 17 O 3.853515 2.613912 2.988292 3.860412 2.623072 18 S 3.421930 3.188931 2.840334 2.945001 3.818805 19 O 3.325963 4.453314 3.935645 3.226876 4.861723 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.079927 1.799758 0.000000 14 C 2.963370 4.041930 2.729337 0.000000 15 H 4.044036 5.122705 3.756634 1.080782 0.000000 16 H 2.731412 3.754913 2.124145 1.080188 1.801946 17 O 4.023364 4.712002 4.538922 3.510442 3.898313 18 S 3.692178 4.075885 4.424562 4.259901 4.906217 19 O 4.746307 4.889851 5.602078 5.616694 6.252919 16 17 18 19 16 H 0.000000 17 O 4.272319 0.000000 18 S 4.821838 1.429429 0.000000 19 O 6.192337 2.587183 1.421069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064275 0.9058394 0.8413389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122584366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.389877472003E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398154 -0.000322164 0.000597867 2 6 -0.004132283 -0.001328249 0.004459498 3 6 -0.002957773 -0.000132907 0.004012842 4 6 0.000054729 -0.000011751 0.000563909 5 1 0.000086665 0.000017345 -0.000047096 6 1 0.000108135 -0.000024571 -0.000086974 7 6 -0.001508898 -0.000559379 0.001843470 8 6 -0.001154034 -0.000521483 0.001628139 9 1 -0.000353415 -0.000003217 0.000420004 10 1 -0.000594784 -0.000156155 0.000629403 11 6 0.000266513 -0.000271991 -0.000770838 12 1 0.000015007 -0.000013948 -0.000079039 13 1 0.000150573 -0.000010300 -0.000223534 14 6 0.000028084 0.000677243 -0.000826372 15 1 -0.000058525 0.000075722 -0.000050549 16 1 0.000198828 0.000098602 -0.000289785 17 8 0.003874253 0.001428229 -0.006444495 18 16 0.005288954 -0.000562330 -0.005381623 19 8 0.001086126 0.001621305 0.000045174 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444495 RMS 0.001862057 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505161 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.12177 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052090 -1.611419 1.208397 2 6 0 -0.866726 -1.605110 0.212923 3 6 0 0.066226 0.826191 1.276391 4 6 0 0.522139 -0.357484 1.760641 5 1 0 0.526859 -2.529290 1.547720 6 1 0 1.311105 -0.399119 2.513958 7 6 0 -1.638613 -0.388777 -0.123495 8 6 0 -1.124337 0.903487 0.407001 9 1 0 0.477272 1.774894 1.626474 10 1 0 -1.117086 -2.510509 -0.341528 11 6 0 -1.722452 2.083608 0.177495 12 1 0 -1.367664 3.019411 0.582249 13 1 0 -2.613524 2.195994 -0.422252 14 6 0 -2.782716 -0.495984 -0.816904 15 1 0 -3.160531 -1.435785 -1.193825 16 1 0 -3.420325 0.342032 -1.057563 17 8 0 0.696493 -0.791155 -1.283027 18 16 0 1.395785 0.365399 -0.824906 19 8 0 2.726076 0.516197 -0.351001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354707 0.000000 3 C 2.438599 2.812933 0.000000 4 C 1.448542 2.425067 1.357734 0.000000 5 H 1.087673 2.139596 3.397802 2.182223 0.000000 6 H 2.181578 3.390004 2.140720 1.091644 2.467040 7 C 2.475332 1.479343 2.518393 2.867020 3.473331 8 C 2.889804 2.529247 1.476230 2.476545 3.976386 9 H 3.438413 3.902421 1.091584 2.137066 4.305190 10 H 2.139534 1.090800 3.892488 3.426616 2.504429 11 C 4.226699 3.786841 2.447047 3.674707 5.311849 12 H 4.883886 4.666212 2.710735 4.045168 5.942174 13 H 4.925537 4.231211 3.455837 4.595396 6.005923 14 C 3.658164 2.441664 3.774454 4.193446 4.547424 15 H 4.015277 2.696137 4.650856 4.842898 4.723205 16 H 4.583471 3.453457 4.223481 4.896389 5.532834 17 O 2.700977 2.311718 3.092518 3.079348 3.326111 18 S 3.138096 3.174737 2.528934 2.823273 3.842345 19 O 3.756151 4.210247 3.133577 3.174853 4.209120 6 7 8 9 10 6 H 0.000000 7 C 3.956906 0.000000 8 C 3.473821 1.488574 0.000000 9 H 2.491835 3.495831 2.193540 0.000000 10 H 4.302079 2.195741 3.495100 4.977921 0.000000 11 C 4.563493 2.492049 1.342795 2.652100 4.662807 12 H 4.753278 3.491021 2.137066 2.458254 5.612145 13 H 5.546050 2.778624 2.139139 3.731974 4.939334 14 C 5.278580 1.342118 2.491322 4.664173 2.656806 15 H 5.900666 2.134963 3.490118 5.612144 2.461119 16 H 5.974237 2.140341 2.780601 4.944534 3.735586 17 O 3.866334 2.638019 3.007230 3.885597 2.670518 18 S 3.426321 3.204424 2.856247 2.973148 3.849549 19 O 3.323844 4.463323 3.943380 3.248361 4.891926 11 12 13 14 15 11 C 0.000000 12 H 1.079550 0.000000 13 H 1.079971 1.799780 0.000000 14 C 2.960960 4.039555 2.726009 0.000000 15 H 4.041623 5.120311 3.752914 1.080759 0.000000 16 H 2.727861 3.751102 2.119369 1.080154 1.801858 17 O 4.030965 4.718094 4.540948 3.522682 3.911539 18 S 3.698709 4.081729 4.425807 4.266370 4.913286 19 O 4.746103 4.888327 5.598047 5.620353 6.258812 16 17 18 19 16 H 0.000000 17 O 4.275879 0.000000 18 S 4.821783 1.427061 0.000000 19 O 6.189330 2.587866 1.420211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984864 0.8999510 0.8384538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3502233839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146609115001E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417137 -0.000290639 0.000624165 2 6 -0.003757703 -0.001143757 0.004130996 3 6 -0.002725847 -0.000202197 0.003665500 4 6 0.000015052 -0.000060607 0.000546064 5 1 0.000062841 0.000010367 -0.000032801 6 1 0.000092920 -0.000021278 -0.000073836 7 6 -0.001539347 -0.000518534 0.001840663 8 6 -0.001196140 -0.000494577 0.001657317 9 1 -0.000335953 -0.000013370 0.000397443 10 1 -0.000549375 -0.000128958 0.000601247 11 6 0.000271639 -0.000268981 -0.000748345 12 1 0.000023209 -0.000012177 -0.000088371 13 1 0.000146246 -0.000012994 -0.000210949 14 6 0.000044876 0.000633724 -0.000803523 15 1 -0.000046054 0.000073735 -0.000064500 16 1 0.000191542 0.000089139 -0.000269609 17 8 0.003588453 0.001300919 -0.006077018 18 16 0.005089769 -0.000537311 -0.005156004 19 8 0.001041008 0.001597495 0.000061560 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077018 RMS 0.001755427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155833 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.42494 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050295 -1.612698 1.210848 2 6 0 -0.881229 -1.609317 0.229027 3 6 0 0.055677 0.825232 1.290554 4 6 0 0.522178 -0.357538 1.762854 5 1 0 0.529867 -2.529484 1.546768 6 1 0 1.315773 -0.400258 2.511135 7 6 0 -1.644507 -0.390733 -0.116043 8 6 0 -1.129084 0.901385 0.413627 9 1 0 0.462176 1.774410 1.644530 10 1 0 -1.142554 -2.517878 -0.315227 11 6 0 -1.721393 2.082691 0.174574 12 1 0 -1.366341 3.019030 0.577861 13 1 0 -2.607525 2.195593 -0.432423 14 6 0 -2.782663 -0.493638 -0.820155 15 1 0 -3.162465 -1.432539 -1.197249 16 1 0 -3.412672 0.347279 -1.070429 17 8 0 0.707004 -0.787278 -1.300745 18 16 0 1.403235 0.364551 -0.832536 19 8 0 2.729185 0.520957 -0.350784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353410 0.000000 3 C 2.439239 2.816320 0.000000 4 C 1.450107 2.426752 1.356332 0.000000 5 H 1.087809 2.138771 3.397738 2.182682 0.000000 6 H 2.182245 3.390672 2.139973 1.091578 2.466021 7 C 2.475114 1.478720 2.519466 2.868079 3.473773 8 C 2.889136 2.529651 1.475960 2.476280 3.975800 9 H 3.439510 3.906148 1.091549 2.136072 4.305537 10 H 2.138024 1.090866 3.897522 3.428822 2.502829 11 C 4.227132 3.786788 2.446343 3.675726 5.312556 12 H 4.884715 4.666756 2.709763 4.046223 5.943097 13 H 4.926198 4.230243 3.455312 4.597038 6.007227 14 C 3.661000 2.441511 3.775008 4.196717 4.551907 15 H 4.019106 2.696211 4.652218 4.847105 4.729295 16 H 4.586706 3.453268 4.222810 4.899724 5.537969 17 O 2.724094 2.353388 3.120777 3.099108 3.342901 18 S 3.148870 3.200288 2.556492 2.834382 3.846986 19 O 3.763992 4.231942 3.151860 3.179638 4.212231 6 7 8 9 10 6 H 0.000000 7 C 3.957955 0.000000 8 C 3.474354 1.488550 0.000000 9 H 2.491749 3.496509 2.193035 0.000000 10 H 4.303024 2.194624 3.496108 4.983929 0.000000 11 C 4.566063 2.491625 1.342930 2.650242 4.662638 12 H 4.756345 3.490754 2.137214 2.455674 5.612935 13 H 5.549346 2.777874 2.139291 3.730173 4.937275 14 C 5.282366 1.342298 2.490508 4.663442 2.653763 15 H 5.905280 2.135079 3.489521 5.612330 2.456820 16 H 5.978679 2.140543 2.779250 4.941877 3.732678 17 O 3.879537 2.662775 3.026859 3.911116 2.717920 18 S 3.431139 3.220644 2.872934 3.001524 3.880342 19 O 3.322190 4.473865 3.951619 3.269824 4.922007 11 12 13 14 15 11 C 0.000000 12 H 1.079553 0.000000 13 H 1.080010 1.799795 0.000000 14 C 2.958588 4.037233 2.722677 0.000000 15 H 4.039235 5.117963 3.749167 1.080733 0.000000 16 H 2.724354 3.747343 2.114610 1.080134 1.801788 17 O 4.038613 4.723971 4.542863 3.534822 3.924266 18 S 3.705344 4.087300 4.427076 4.272983 4.920179 19 O 4.745805 4.886316 5.593885 5.624072 6.264518 16 17 18 19 16 H 0.000000 17 O 4.279252 0.000000 18 S 4.821810 1.425015 0.000000 19 O 6.186312 2.589039 1.419399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905891 0.8940082 0.8355166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879251109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247166915005E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449215 -0.000264729 0.000641221 2 6 -0.003406264 -0.000984678 0.003799548 3 6 -0.002483634 -0.000247549 0.003313178 4 6 -0.000032068 -0.000094307 0.000522516 5 1 0.000041857 0.000005132 -0.000020291 6 1 0.000078394 -0.000018721 -0.000063223 7 6 -0.001529601 -0.000474212 0.001793949 8 6 -0.001201161 -0.000457218 0.001635782 9 1 -0.000312167 -0.000021088 0.000368076 10 1 -0.000500216 -0.000104161 0.000564065 11 6 0.000271922 -0.000260895 -0.000699185 12 1 0.000030102 -0.000011121 -0.000092478 13 1 0.000138843 -0.000014715 -0.000193553 14 6 0.000060825 0.000572275 -0.000755200 15 1 -0.000033920 0.000068879 -0.000072414 16 1 0.000181114 0.000077699 -0.000246120 17 8 0.003327336 0.001186572 -0.005684108 18 16 0.004837934 -0.000499607 -0.004881667 19 8 0.000979920 0.001542446 0.000069902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684108 RMS 0.001640738 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106131 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.72811 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048246 -1.613944 1.213613 2 6 0 -0.895414 -1.613196 0.244925 3 6 0 0.045339 0.824076 1.304282 4 6 0 0.522004 -0.357792 1.765134 5 1 0 0.532020 -2.529836 1.546317 6 1 0 1.320022 -0.401362 2.508554 7 6 0 -1.650745 -0.392654 -0.108263 8 6 0 -1.134143 0.899275 0.420607 9 1 0 0.447189 1.773619 1.662458 10 1 0 -1.167651 -2.524819 -0.288888 11 6 0 -1.720272 2.081759 0.171677 12 1 0 -1.364611 3.018687 0.573056 13 1 0 -2.601481 2.195122 -0.442421 14 6 0 -2.782558 -0.491398 -0.823419 15 1 0 -3.163985 -1.429336 -1.201196 16 1 0 -3.404991 0.352294 -1.083090 17 8 0 0.717519 -0.783484 -1.318585 18 16 0 1.410842 0.363724 -0.840289 19 8 0 2.732331 0.525875 -0.350528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352350 0.000000 3 C 2.439708 2.819140 0.000000 4 C 1.451393 2.428199 1.355141 0.000000 5 H 1.087928 2.138087 3.397671 2.183061 0.000000 6 H 2.182806 3.391270 2.139343 1.091514 2.465208 7 C 2.474970 1.478171 2.520400 2.869089 3.474140 8 C 2.888455 2.529894 1.475708 2.476044 3.975188 9 H 3.440378 3.909283 1.091514 2.135194 4.305858 10 H 2.136728 1.090929 3.901876 3.430736 2.501376 11 C 4.227470 3.786615 2.445800 3.676726 5.313122 12 H 4.885462 4.667135 2.709052 4.047342 5.943951 13 H 4.926711 4.229231 3.454908 4.598568 6.008255 14 C 3.663749 2.441537 3.775525 4.199832 4.556019 15 H 4.022911 2.696570 4.653498 4.851169 4.735016 16 H 4.589747 3.453223 4.222191 4.902846 5.542608 17 O 2.747657 2.394690 3.148890 3.119096 3.360330 18 S 3.160119 3.225634 2.583739 2.845848 3.852390 19 O 3.772224 4.253318 3.169739 3.184719 4.216249 6 7 8 9 10 6 H 0.000000 7 C 3.958947 0.000000 8 C 3.474781 1.488510 0.000000 9 H 2.491638 3.497073 2.192551 0.000000 10 H 4.303866 2.193658 3.496988 4.989191 0.000000 11 C 4.568399 2.491169 1.343049 2.648634 4.662411 12 H 4.759216 3.490460 2.137349 2.453489 5.613573 13 H 5.552312 2.777075 2.139420 3.728615 4.935310 14 C 5.285954 1.342460 2.489748 4.662741 2.651122 15 H 5.909762 2.135206 3.488973 5.612487 2.453108 16 H 5.982779 2.140704 2.777957 4.939381 3.730178 17 O 3.893073 2.688179 3.047150 3.936809 2.765211 18 S 3.436329 3.237481 2.890263 3.029880 3.911055 19 O 3.320954 4.484835 3.960265 3.291026 4.951807 11 12 13 14 15 11 C 0.000000 12 H 1.079552 0.000000 13 H 1.080045 1.799806 0.000000 14 C 2.956317 4.035023 2.719437 0.000000 15 H 4.036939 5.115723 3.745510 1.080708 0.000000 16 H 2.720987 3.743744 2.110000 1.080124 1.801732 17 O 4.046396 4.729701 4.544834 3.546977 3.936621 18 S 3.712087 4.092616 4.428436 4.279734 4.926902 19 O 4.745434 4.883856 5.589667 5.627830 6.270010 16 17 18 19 16 H 0.000000 17 O 4.282586 0.000000 18 S 4.821963 1.423218 0.000000 19 O 6.183324 2.590563 1.418623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827438 0.8880264 0.8325229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4258428049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340424186226E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490196 -0.000243457 0.000653512 2 6 -0.003084468 -0.000849512 0.003477412 3 6 -0.002243277 -0.000273218 0.002969474 4 6 -0.000083656 -0.000116516 0.000497735 5 1 0.000023254 0.000001158 -0.000008898 6 1 0.000064574 -0.000016771 -0.000054219 7 6 -0.001489156 -0.000429297 0.001714935 8 6 -0.001176536 -0.000414469 0.001575143 9 1 -0.000284914 -0.000026437 0.000335151 10 1 -0.000451202 -0.000082566 0.000522444 11 6 0.000266011 -0.000249260 -0.000630053 12 1 0.000035185 -0.000010768 -0.000091735 13 1 0.000129301 -0.000015433 -0.000173365 14 6 0.000072004 0.000500393 -0.000687969 15 1 -0.000023402 0.000062054 -0.000074540 16 1 0.000168791 0.000065376 -0.000221472 17 8 0.003097698 0.001083177 -0.005292740 18 16 0.004558119 -0.000449543 -0.004583677 19 8 0.000911872 0.001465089 0.000072861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292740 RMS 0.001524505 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005223932 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.03129 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045856 -1.615176 1.216707 2 6 0 -0.909349 -1.616804 0.260640 3 6 0 0.035239 0.822762 1.317555 4 6 0 0.521566 -0.358210 1.767492 5 1 0 0.533301 -2.530331 1.546411 6 1 0 1.323825 -0.402454 2.506201 7 6 0 -1.657262 -0.394531 -0.100239 8 6 0 -1.139446 0.897181 0.427834 9 1 0 0.432475 1.772559 1.680068 10 1 0 -1.192305 -2.531333 -0.262645 11 6 0 -1.719108 2.080821 0.168891 12 1 0 -1.362514 3.018351 0.568017 13 1 0 -2.595471 2.194611 -0.452081 14 6 0 -2.782419 -0.489319 -0.826617 15 1 0 -3.165131 -1.426277 -1.205452 16 1 0 -3.397352 0.356994 -1.095460 17 8 0 0.728147 -0.779748 -1.336582 18 16 0 1.418589 0.362938 -0.848155 19 8 0 2.735502 0.530906 -0.350244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351475 0.000000 3 C 2.440045 2.821489 0.000000 4 C 1.452455 2.429441 1.354124 0.000000 5 H 1.088033 2.137516 3.397598 2.183374 0.000000 6 H 2.183275 3.391793 2.138805 1.091452 2.464546 7 C 2.474860 1.477687 2.521211 2.870023 3.474430 8 C 2.887767 2.530023 1.475475 2.475813 3.974561 9 H 3.441064 3.911912 1.091479 2.134422 4.306146 10 H 2.135619 1.090987 3.905617 3.432386 2.500080 11 C 4.227695 3.786365 2.445378 3.677637 5.313532 12 H 4.886090 4.667387 2.708530 4.048415 5.944682 13 H 4.927062 4.228222 3.454593 4.599926 6.009015 14 C 3.666315 2.441668 3.776007 4.202727 4.559714 15 H 4.026533 2.697086 4.654686 4.854986 4.740261 16 H 4.592521 3.453265 4.221642 4.905703 5.546724 17 O 2.771776 2.435811 3.176885 3.139370 3.378483 18 S 3.171906 3.250862 2.610631 2.857676 3.858586 19 O 3.780899 4.274433 3.187185 3.190116 4.221156 6 7 8 9 10 6 H 0.000000 7 C 3.959858 0.000000 8 C 3.475106 1.488460 0.000000 9 H 2.491522 3.497539 2.192102 0.000000 10 H 4.304595 2.192825 3.497750 4.993749 0.000000 11 C 4.570460 2.490707 1.343154 2.647261 4.662156 12 H 4.761815 3.490159 2.137469 2.451661 5.614086 13 H 5.554913 2.776272 2.139529 3.727284 4.933488 14 C 5.289278 1.342605 2.489054 4.662092 2.648839 15 H 5.913992 2.135336 3.488477 5.612623 2.449913 16 H 5.986503 2.140833 2.776754 4.937100 3.728034 17 O 3.906938 2.714242 3.068086 3.962558 2.812387 18 S 3.441876 3.254842 2.908110 3.058000 3.941623 19 O 3.320131 4.496144 3.969229 3.311767 4.981230 11 12 13 14 15 11 C 0.000000 12 H 1.079548 0.000000 13 H 1.080077 1.799814 0.000000 14 C 2.954197 4.032975 2.716377 0.000000 15 H 4.034790 5.113642 3.742046 1.080682 0.000000 16 H 2.717842 3.740394 2.105656 1.080122 1.801688 17 O 4.054424 4.735390 4.547042 3.559282 3.948772 18 S 3.718958 4.097718 4.429964 4.286639 4.933501 19 O 4.745027 4.881016 5.585477 5.631629 6.275301 16 17 18 19 16 H 0.000000 17 O 4.286031 0.000000 18 S 4.822290 1.421620 0.000000 19 O 6.180411 2.592326 1.417882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749541 0.8820128 0.8294644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9639139813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426454229000E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535815 -0.000225987 0.000664271 2 6 -0.002792542 -0.000734797 0.003170329 3 6 -0.002011573 -0.000283730 0.002641437 4 6 -0.000136834 -0.000130692 0.000475014 5 1 0.000006655 -0.000001954 0.000001854 6 1 0.000051478 -0.000015318 -0.000046090 7 6 -0.001426388 -0.000385619 0.001613650 8 6 -0.001129543 -0.000370250 0.001486410 9 1 -0.000256146 -0.000029662 0.000300814 10 1 -0.000404431 -0.000064255 0.000479334 11 6 0.000252894 -0.000235358 -0.000547592 12 1 0.000038238 -0.000010948 -0.000086994 13 1 0.000118276 -0.000015294 -0.000151893 14 6 0.000075909 0.000424597 -0.000608025 15 1 -0.000015189 0.000054113 -0.000071816 16 1 0.000155413 0.000053028 -0.000196914 17 8 0.002899701 0.000989121 -0.004917235 18 16 0.004267399 -0.000389913 -0.004279170 19 8 0.000842499 0.001372917 0.000072618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917235 RMS 0.001410726 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418391 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.33447 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043046 -1.616410 1.220161 2 6 0 -0.923087 -1.620185 0.276183 3 6 0 0.025404 0.821320 1.330346 4 6 0 0.520814 -0.358767 1.769946 5 1 0 0.533668 -2.530963 1.547118 6 1 0 1.327141 -0.403551 2.504090 7 6 0 -1.663994 -0.396358 -0.092054 8 6 0 -1.144926 0.895120 0.435204 9 1 0 0.418181 1.771269 1.697186 10 1 0 -1.216473 -2.537429 -0.236607 11 6 0 -1.717934 2.079879 0.166296 12 1 0 -1.360113 3.017995 0.562928 13 1 0 -2.589579 2.194089 -0.461253 14 6 0 -2.782275 -0.487439 -0.829673 15 1 0 -3.165973 -1.423443 -1.209800 16 1 0 -3.389822 0.361318 -1.107462 17 8 0 0.738990 -0.776055 -1.354776 18 16 0 1.426465 0.362215 -0.856128 19 8 0 2.738694 0.536011 -0.349935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350749 0.000000 3 C 2.440283 2.823446 0.000000 4 C 1.453338 2.430505 1.353250 0.000000 5 H 1.088126 2.137038 3.397517 2.183632 0.000000 6 H 2.183667 3.392240 2.138341 1.091391 2.463996 7 C 2.474757 1.477259 2.521910 2.870862 3.474643 8 C 2.887077 2.530071 1.475262 2.475573 3.973924 9 H 3.441606 3.914105 1.091443 2.133749 4.306397 10 H 2.134675 1.091038 3.908810 3.433801 2.498942 11 C 4.227793 3.786071 2.445038 3.678408 5.313779 12 H 4.886565 4.667540 2.708130 4.049359 5.945248 13 H 4.927247 4.227256 3.454339 4.601073 6.009521 14 C 3.668628 2.441846 3.776453 4.205351 4.562961 15 H 4.029857 2.697664 4.655769 4.858479 4.744949 16 H 4.594977 3.453347 4.221170 4.908266 5.550303 17 O 2.796576 2.476910 3.204792 3.160003 3.397477 18 S 3.184302 3.276040 2.637123 2.869893 3.865638 19 O 3.790071 4.295329 3.204167 3.195859 4.226970 6 7 8 9 10 6 H 0.000000 7 C 3.960670 0.000000 8 C 3.475334 1.488405 0.000000 9 H 2.491414 3.497920 2.191698 0.000000 10 H 4.305209 2.192112 3.498405 4.997652 0.000000 11 C 4.572219 2.490263 1.343244 2.646102 4.661902 12 H 4.764076 3.489865 2.137573 2.450142 5.614501 13 H 5.557129 2.775506 2.139621 3.726158 4.931850 14 C 5.292288 1.342732 2.488432 4.661513 2.646871 15 H 5.917874 2.135462 3.488037 5.612746 2.447166 16 H 5.989830 2.140936 2.775665 4.935068 3.726200 17 O 3.921164 2.740980 3.089660 3.988264 2.859470 18 S 3.447800 3.272642 2.926360 3.085690 3.972009 19 O 3.319747 4.507713 3.978430 3.331868 5.010211 11 12 13 14 15 11 C 0.000000 12 H 1.079543 0.000000 13 H 1.080105 1.799821 0.000000 14 C 2.952270 4.031123 2.713569 0.000000 15 H 4.032830 5.111757 3.738862 1.080659 0.000000 16 H 2.714980 3.737359 2.101671 1.080124 1.801653 17 O 4.062819 4.741164 4.549672 3.571882 3.960917 18 S 3.725986 4.102671 4.431738 4.293729 4.940055 19 O 4.744635 4.877887 5.581407 5.635486 6.280439 16 17 18 19 16 H 0.000000 17 O 4.289740 0.000000 18 S 4.822840 1.420187 0.000000 19 O 6.177626 2.594232 1.417173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672219 0.8759692 0.8263298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5017559991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505517518286E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582235 -0.000211667 0.000675389 2 6 -0.002528125 -0.000636860 0.002880542 3 6 -0.001792163 -0.000283073 0.002332674 4 6 -0.000189058 -0.000139668 0.000456407 5 1 -0.000008166 -0.000004501 0.000012207 6 1 0.000039171 -0.000014278 -0.000038360 7 6 -0.001348304 -0.000344295 0.001498517 8 6 -0.001066715 -0.000327355 0.001379319 9 1 -0.000227149 -0.000031061 0.000266455 10 1 -0.000360877 -0.000048998 0.000436484 11 6 0.000232171 -0.000220208 -0.000457872 12 1 0.000039271 -0.000011426 -0.000079318 13 1 0.000106216 -0.000014537 -0.000130251 14 6 0.000071493 0.000350064 -0.000520835 15 1 -0.000009498 0.000045803 -0.000065485 16 1 0.000141512 0.000041307 -0.000173157 17 8 0.002729979 0.000903312 -0.004563931 18 16 0.003977409 -0.000324667 -0.003979592 19 8 0.000775068 0.001272108 0.000070806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563931 RMS 0.001301829 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628857 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.63764 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039744 -1.617662 1.224015 2 6 0 -0.936660 -1.623370 0.291551 3 6 0 0.015867 0.819779 1.342618 4 6 0 0.519702 -0.359447 1.772527 5 1 0 0.533067 -2.531731 1.548528 6 1 0 1.329919 -0.404670 2.502261 7 6 0 -1.670885 -0.398130 -0.083784 8 6 0 -1.150523 0.893106 0.442625 9 1 0 0.404442 1.769789 1.713645 10 1 0 -1.240118 -2.543120 -0.210871 11 6 0 -1.716795 2.078938 0.163970 12 1 0 -1.357492 3.017593 0.557963 13 1 0 -2.583898 2.193576 -0.469801 14 6 0 -2.782167 -0.485787 -0.832513 15 1 0 -3.166607 -1.420893 -1.214037 16 1 0 -3.382472 0.365228 -1.119020 17 8 0 0.750144 -0.772395 -1.373208 18 16 0 1.434463 0.361576 -0.864205 19 8 0 2.741906 0.541151 -0.349605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350143 0.000000 3 C 2.440442 2.825072 0.000000 4 C 1.454073 2.431416 1.352496 0.000000 5 H 1.088209 2.136634 3.397428 2.183843 0.000000 6 H 2.183990 3.392616 2.137938 1.091333 2.463527 7 C 2.474641 1.476881 2.522511 2.871595 3.474780 8 C 2.886392 2.530062 1.475070 2.475314 3.973286 9 H 3.442029 3.915920 1.091407 2.133166 4.306608 10 H 2.133874 1.091080 3.911512 3.435006 2.497959 11 C 4.227762 3.785759 2.444752 3.679007 5.313863 12 H 4.886868 4.667613 2.707801 4.050114 5.945622 13 H 4.927275 4.226362 3.454122 4.601988 6.009796 14 C 3.670644 2.442031 3.776863 4.207676 4.565744 15 H 4.032803 2.698232 4.656741 4.861595 4.749033 16 H 4.597089 3.453438 4.220781 4.910515 5.553343 17 O 2.822182 2.518112 3.232630 3.181081 3.417444 18 S 3.197387 3.301214 2.663162 2.882537 3.873632 19 O 3.799793 4.316026 3.220643 3.201985 4.233731 6 7 8 9 10 6 H 0.000000 7 C 3.961375 0.000000 8 C 3.475473 1.488346 0.000000 9 H 2.491323 3.498229 2.191342 0.000000 10 H 4.305710 2.191505 3.498962 5.000952 0.000000 11 C 4.573661 2.489851 1.343320 2.645130 4.661668 12 H 4.765958 3.489587 2.137658 2.448883 5.614839 13 H 5.558956 2.774805 2.139698 3.725212 4.930424 14 C 5.294954 1.342842 2.487888 4.661010 2.645180 15 H 5.921344 2.135579 3.487652 5.612857 2.444810 16 H 5.992749 2.141018 2.774705 4.933305 3.724635 17 O 3.935812 2.768406 3.111861 4.013835 2.906482 18 S 3.454150 3.290806 2.944908 3.112767 4.002186 19 O 3.319853 4.519473 3.987795 3.351163 5.038699 11 12 13 14 15 11 C 0.000000 12 H 1.079538 0.000000 13 H 1.080127 1.799826 0.000000 14 C 2.950560 4.029490 2.711062 0.000000 15 H 4.031088 5.110092 3.736017 1.080638 0.000000 16 H 2.712442 3.734683 2.098109 1.080129 1.801625 17 O 4.071707 4.747163 4.552908 3.584929 3.973264 18 S 3.733216 4.107554 4.433848 4.301046 4.946659 19 O 4.744319 4.874578 5.577558 5.639431 6.285490 16 17 18 19 16 H 0.000000 17 O 4.293869 0.000000 18 S 4.823672 1.418897 0.000000 19 O 6.175027 2.596205 1.416498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595501 0.8698935 0.8231065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0388511159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577985533380E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626180 -0.000199960 0.000687525 2 6 -0.002288155 -0.000552510 0.002608506 3 6 -0.001586900 -0.000274473 0.002045072 4 6 -0.000238237 -0.000145550 0.000442810 5 1 -0.000021312 -0.000006662 0.000022209 6 1 0.000027761 -0.000013590 -0.000030778 7 6 -0.001260518 -0.000305964 0.001376404 8 6 -0.000993630 -0.000287571 0.001262035 9 1 -0.000198773 -0.000030936 0.000233002 10 1 -0.000320890 -0.000036472 0.000394863 11 6 0.000204134 -0.000204558 -0.000366105 12 1 0.000038452 -0.000011986 -0.000069788 13 1 0.000093468 -0.000013406 -0.000109228 14 6 0.000058935 0.000280553 -0.000431066 15 1 -0.000006209 0.000037697 -0.000056814 16 1 0.000127429 0.000030682 -0.000150578 17 8 0.002583473 0.000824966 -0.004234309 18 16 0.003695898 -0.000257887 -0.003692307 19 8 0.000711253 0.001167627 0.000068546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234309 RMS 0.001199214 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813123 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.94081 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035890 -1.618946 1.228313 2 6 0 -0.950081 -1.626382 0.306727 3 6 0 0.006662 0.818163 1.354332 4 6 0 0.518190 -0.360239 1.775270 5 1 0 0.531434 -2.532640 1.550736 6 1 0 1.332103 -0.405828 2.500770 7 6 0 -1.677883 -0.399844 -0.075498 8 6 0 -1.156179 0.891149 0.450013 9 1 0 0.391383 1.768155 1.729287 10 1 0 -1.263203 -2.548420 -0.185538 11 6 0 -1.715741 2.077995 0.161979 12 1 0 -1.354750 3.017125 0.553276 13 1 0 -2.578530 2.193084 -0.477603 14 6 0 -2.782141 -0.484378 -0.835069 15 1 0 -3.167144 -1.418664 -1.217979 16 1 0 -3.375378 0.368703 -1.130053 17 8 0 0.761691 -0.768762 -1.391907 18 16 0 1.442579 0.361041 -0.872388 19 8 0 2.745140 0.546290 -0.349250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349635 0.000000 3 C 2.440539 2.826417 0.000000 4 C 1.454688 2.432191 1.351843 0.000000 5 H 1.088282 2.136293 3.397328 2.184014 0.000000 6 H 2.184255 3.392925 2.137585 1.091276 2.463120 7 C 2.474500 1.476546 2.523023 2.872220 3.474844 8 C 2.885715 2.530013 1.474897 2.475033 3.972651 9 H 3.442354 3.917407 1.091369 2.132663 4.306777 10 H 2.133200 1.091112 3.913775 3.436025 2.497123 11 C 4.227606 3.785445 2.444496 3.679421 5.313794 12 H 4.886994 4.667623 2.707503 4.050650 5.945798 13 H 4.927161 4.225558 3.453927 4.602670 6.009867 14 C 3.672341 2.442195 3.777236 4.209687 4.568066 15 H 4.035329 2.698749 4.657598 4.864307 4.752495 16 H 4.598846 3.453515 4.220471 4.912446 5.555862 17 O 2.848710 2.559498 3.260403 3.202685 3.438521 18 S 3.211240 3.326407 2.688698 2.895657 3.882667 19 O 3.810116 4.336527 3.236567 3.208533 4.241491 6 7 8 9 10 6 H 0.000000 7 C 3.961971 0.000000 8 C 3.475529 1.488287 0.000000 9 H 2.491253 3.498475 2.191034 0.000000 10 H 4.306108 2.190992 3.499430 5.003701 0.000000 11 C 4.574787 2.489481 1.343383 2.644320 4.661467 12 H 4.767444 3.489333 2.137726 2.447838 5.615115 13 H 5.560405 2.774190 2.139764 3.724421 4.929224 14 C 5.297263 1.342937 2.487420 4.660588 2.643734 15 H 5.924370 2.135686 3.487321 5.612958 2.442800 16 H 5.995261 2.141084 2.773878 4.931812 3.723304 17 O 3.950952 2.796525 3.134676 4.039174 2.953422 18 S 3.460995 3.309269 2.963663 3.139059 4.032119 19 O 3.320514 4.531361 3.997254 3.369487 5.066640 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080146 1.799831 0.000000 14 C 2.949079 4.028085 2.708882 0.000000 15 H 4.029575 5.108653 3.733544 1.080619 0.000000 16 H 2.710243 3.732381 2.095000 1.080135 1.801603 17 O 4.081208 4.753525 4.556925 3.598567 3.986022 18 S 3.740699 4.112462 4.436390 4.308641 4.953416 19 O 4.744147 4.871209 5.574035 5.643503 6.290535 16 17 18 19 16 H 0.000000 17 O 4.298573 0.000000 18 S 4.824848 1.417732 0.000000 19 O 6.172676 2.598185 1.415858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519433 0.8637823 0.8197809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746990879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644291593932E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664999 -0.000190369 0.000700301 2 6 -0.002069657 -0.000479247 0.002353914 3 6 -0.001396727 -0.000260446 0.001779703 4 6 -0.000282733 -0.000149695 0.000434150 5 1 -0.000032810 -0.000008533 0.000031746 6 1 0.000017354 -0.000013197 -0.000023273 7 6 -0.001167450 -0.000270889 0.001252677 8 6 -0.000914851 -0.000251862 0.001141117 9 1 -0.000171605 -0.000029590 0.000201104 10 1 -0.000284503 -0.000026386 0.000354982 11 6 0.000169746 -0.000188908 -0.000276492 12 1 0.000036056 -0.000012453 -0.000059351 13 1 0.000080342 -0.000012111 -0.000089395 14 6 0.000039333 0.000218462 -0.000342547 15 1 -0.000004988 0.000030208 -0.000046916 16 1 0.000113404 0.000021441 -0.000129399 17 8 0.002454573 0.000753432 -0.003927048 18 16 0.003427820 -0.000193190 -0.003421784 19 8 0.000651696 0.001063334 0.000066511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927048 RMS 0.001103581 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005940925 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.24398 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031437 -1.620274 1.233100 2 6 0 -0.963349 -1.629234 0.321682 3 6 0 -0.002174 0.816491 1.365444 4 6 0 0.516244 -0.361138 1.778216 5 1 0 0.528717 -2.533696 1.553838 6 1 0 1.333642 -0.407041 2.499684 7 6 0 -1.684938 -0.401496 -0.067263 8 6 0 -1.161843 0.889254 0.457293 9 1 0 0.379122 1.766406 1.743961 10 1 0 -1.285683 -2.553338 -0.160717 11 6 0 -1.714833 2.077050 0.160381 12 1 0 -1.351996 3.016579 0.548993 13 1 0 -2.573582 2.192615 -0.484553 14 6 0 -2.782249 -0.483215 -0.837280 15 1 0 -3.167697 -1.416772 -1.221474 16 1 0 -3.368617 0.371741 -1.140477 17 8 0 0.773695 -0.765156 -1.410886 18 16 0 1.450810 0.360623 -0.880680 19 8 0 2.748395 0.551398 -0.348866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349208 0.000000 3 C 2.440588 2.827520 0.000000 4 C 1.455202 2.432849 1.351276 0.000000 5 H 1.088348 2.136006 3.397219 2.184150 0.000000 6 H 2.184470 3.393172 2.137274 1.091222 2.462761 7 C 2.474329 1.476249 2.523457 2.872738 3.474841 8 C 2.885052 2.529935 1.474742 2.474731 3.972026 9 H 3.442596 3.918607 1.091330 2.132233 4.306902 10 H 2.132636 1.091135 3.915649 3.436879 2.496424 11 C 4.227339 3.785141 2.444256 3.679654 5.313589 12 H 4.886952 4.667580 2.707213 4.050961 5.945785 13 H 4.926923 4.224854 3.453743 4.603129 6.009768 14 C 3.673718 2.442325 3.777571 4.211386 4.569947 15 H 4.037425 2.699189 4.658341 4.866613 4.755350 16 H 4.600256 3.453567 4.220235 4.914064 5.557888 17 O 2.876254 2.601105 3.288098 3.224885 3.460830 18 S 3.225933 3.351622 2.713678 2.909309 3.892842 19 O 3.821079 4.356815 3.251886 3.215540 4.250302 6 7 8 9 10 6 H 0.000000 7 C 3.962458 0.000000 8 C 3.475513 1.488228 0.000000 9 H 2.491204 3.498668 2.190773 0.000000 10 H 4.306412 2.190562 3.499815 5.005952 0.000000 11 C 4.575615 2.489158 1.343434 2.643648 4.661305 12 H 4.768546 3.489106 2.137775 2.446969 5.615342 13 H 5.561500 2.773667 2.139820 3.723760 4.928247 14 C 5.299216 1.343017 2.487027 4.660243 2.642509 15 H 5.926941 2.135782 3.487042 5.613052 2.441099 16 H 5.997376 2.141135 2.773183 4.930581 3.722180 17 O 3.966655 2.825322 3.158081 4.064180 3.000259 18 S 3.468414 3.327970 2.982545 3.164408 4.061762 19 O 3.321803 4.543319 4.006744 3.386683 5.093974 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080159 1.799835 0.000000 14 C 2.947823 4.026901 2.707032 0.000000 15 H 4.028291 5.107438 3.731447 1.080604 0.000000 16 H 2.708379 3.730448 2.092343 1.080142 1.801585 17 O 4.091429 4.760380 4.561882 3.612928 3.999382 18 S 3.748496 4.117498 4.439464 4.316565 4.960432 19 O 4.744191 4.867903 5.570946 5.647742 6.295656 16 17 18 19 16 H 0.000000 17 O 4.303999 0.000000 18 S 4.826437 1.416680 0.000000 19 O 6.170637 2.600124 1.415255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444089 0.8576331 0.8163403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089344095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704897367046E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696629 -0.000182366 0.000712579 2 6 -0.001870100 -0.000415229 0.002116243 3 6 -0.001222147 -0.000242947 0.001537258 4 6 -0.000321365 -0.000152858 0.000429622 5 1 -0.000042646 -0.000010132 0.000040616 6 1 0.000008046 -0.000013040 -0.000015890 7 6 -0.001072494 -0.000239124 0.001131327 8 6 -0.000834042 -0.000220578 0.001021579 9 1 -0.000146088 -0.000027340 0.000171247 10 1 -0.000251598 -0.000018416 0.000317134 11 6 0.000130537 -0.000173546 -0.000192205 12 1 0.000032419 -0.000012712 -0.000048766 13 1 0.000067157 -0.000010797 -0.000071137 14 6 0.000014354 0.000165016 -0.000258304 15 1 -0.000005395 0.000023593 -0.000036693 16 1 0.000099630 0.000013724 -0.000109767 17 8 0.002337842 0.000688044 -0.003639408 18 16 0.003176097 -0.000133381 -0.003170440 19 8 0.000596422 0.000962088 0.000065003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639408 RMS 0.001015139 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994540 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.54714 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026352 -1.621658 1.238414 2 6 0 -0.976450 -1.631938 0.336376 3 6 0 -0.010607 0.814782 1.375914 4 6 0 0.513840 -0.362142 1.781405 5 1 0 0.524873 -2.534907 1.557916 6 1 0 1.334491 -0.408324 2.499073 7 6 0 -1.692005 -0.403083 -0.059136 8 6 0 -1.167468 0.887426 0.464404 9 1 0 0.367764 1.764580 1.757535 10 1 0 -1.307506 -2.557883 -0.136522 11 6 0 -1.714131 2.076101 0.159221 12 1 0 -1.349343 3.015950 0.545216 13 1 0 -2.569160 2.192162 -0.490564 14 6 0 -2.782541 -0.482291 -0.839093 15 1 0 -3.168377 -1.415214 -1.224401 16 1 0 -3.362269 0.374353 -1.150209 17 8 0 0.786199 -0.761579 -1.430141 18 16 0 1.459157 0.360333 -0.889088 19 8 0 2.751672 0.556449 -0.348449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348848 0.000000 3 C 2.440597 2.828415 0.000000 4 C 1.455632 2.433404 1.350784 0.000000 5 H 1.088407 2.135764 3.397099 2.184257 0.000000 6 H 2.184643 3.393366 2.136998 1.091168 2.462440 7 C 2.474129 1.475986 2.523820 2.873155 3.474778 8 C 2.884407 2.529837 1.474604 2.474411 3.971418 9 H 3.442769 3.919559 1.091291 2.131867 4.306986 10 H 2.132169 1.091148 3.917178 3.437590 2.495849 11 C 4.226980 3.784853 2.444026 3.679723 5.313275 12 H 4.886765 4.667497 2.706920 4.051064 5.945609 13 H 4.926589 4.224251 3.453565 4.603390 6.009534 14 C 3.674789 2.442413 3.777867 4.212787 4.571420 15 H 4.039106 2.699545 4.658974 4.868527 4.757637 16 H 4.601341 3.453589 4.220062 4.915385 5.559462 17 O 2.904874 2.642922 3.315684 3.247731 3.484462 18 S 3.241525 3.376845 2.738059 2.923547 3.904245 19 O 3.832709 4.376861 3.266550 3.223039 4.260205 6 7 8 9 10 6 H 0.000000 7 C 3.962845 0.000000 8 C 3.475435 1.488170 0.000000 9 H 2.491175 3.498815 2.190554 0.000000 10 H 4.306636 2.190203 3.500125 5.007761 0.000000 11 C 4.576174 2.488880 1.343475 2.643093 4.661181 12 H 4.769295 3.488904 2.137808 2.446242 5.615526 13 H 5.562279 2.773234 2.139869 3.723211 4.927478 14 C 5.300828 1.343084 2.486703 4.659971 2.641479 15 H 5.929073 2.135866 3.486811 5.613139 2.439675 16 H 5.999117 2.141175 2.772611 4.929590 3.721240 17 O 3.982981 2.854763 3.182033 4.088746 3.046926 18 S 3.476494 3.346856 3.001488 3.188677 4.091058 19 O 3.323789 4.555291 4.016210 3.402612 5.120635 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080169 1.799839 0.000000 14 C 2.946778 4.025924 2.705495 0.000000 15 H 4.027222 5.106432 3.729710 1.080591 0.000000 16 H 2.706827 3.728857 2.090115 1.080148 1.801569 17 O 4.102457 4.767840 4.567913 3.628119 4.013508 18 S 3.756670 4.122766 4.443170 4.324872 4.967804 19 O 4.744520 4.864782 5.568394 5.652188 6.300931 16 17 18 19 16 H 0.000000 17 O 4.310278 0.000000 18 S 4.828512 1.415731 0.000000 19 O 6.168976 2.601988 1.414690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369570 0.8514451 0.8127731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414071258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760268893436E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719602 -0.000175396 0.000722770 2 6 -0.001687442 -0.000359089 0.001895058 3 6 -0.001063454 -0.000223530 0.001318211 4 6 -0.000353379 -0.000155273 0.000427975 5 1 -0.000050801 -0.000011428 0.000048560 6 1 -0.000000104 -0.000013051 -0.000008753 7 6 -0.000978249 -0.000210560 0.001015188 8 6 -0.000754068 -0.000193621 0.000907071 9 1 -0.000122569 -0.000024511 0.000143798 10 1 -0.000221995 -0.000012312 0.000281500 11 6 0.000088428 -0.000158623 -0.000115442 12 1 0.000027905 -0.000012708 -0.000038585 13 1 0.000054256 -0.000009549 -0.000054699 14 6 -0.000014038 0.000120517 -0.000180631 15 1 -0.000006953 0.000017969 -0.000026815 16 1 0.000086278 0.000007551 -0.000091799 17 8 0.002228488 0.000628062 -0.003368196 18 16 0.002942174 -0.000080322 -0.002939257 19 8 0.000545125 0.000865875 0.000064046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368196 RMS 0.000933753 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963330 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.85029 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020623 -1.623106 1.244282 2 6 0 -0.989358 -1.634499 0.350760 3 6 0 -0.018608 0.813053 1.385715 4 6 0 0.510963 -0.363250 1.784875 5 1 0 0.519884 -2.536276 1.563031 6 1 0 1.334613 -0.409691 2.499002 7 6 0 -1.699045 -0.404605 -0.051169 8 6 0 -1.173017 0.885669 0.471297 9 1 0 0.357389 1.762713 1.769904 10 1 0 -1.328617 -2.562065 -0.113073 11 6 0 -1.713695 2.075145 0.158533 12 1 0 -1.346899 3.015238 0.542020 13 1 0 -2.565363 2.191717 -0.495570 14 6 0 -2.783066 -0.481591 -0.840468 15 1 0 -3.169285 -1.413971 -1.226676 16 1 0 -3.356410 0.376567 -1.159171 17 8 0 0.799223 -0.758035 -1.449642 18 16 0 1.467621 0.360174 -0.897621 19 8 0 2.754969 0.561420 -0.347992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348545 0.000000 3 C 2.440576 2.829133 0.000000 4 C 1.455991 2.433869 1.350356 0.000000 5 H 1.088459 2.135560 3.396972 2.184339 0.000000 6 H 2.184780 3.393514 2.136754 1.091116 2.462151 7 C 2.473903 1.475751 2.524122 2.873482 3.474667 8 C 2.883788 2.529724 1.474481 2.474080 3.970832 9 H 3.442885 3.920299 1.091252 2.131555 4.307030 10 H 2.131785 1.091154 3.918406 3.438175 2.495385 11 C 4.226555 3.784584 2.443803 3.679655 5.312881 12 H 4.886463 4.667383 2.706621 4.050990 5.945305 13 H 4.926183 4.223742 3.453391 4.603484 6.009202 14 C 3.675583 2.442460 3.778124 4.213912 4.572529 15 H 4.040407 2.699819 4.659505 4.870080 4.759412 16 H 4.602134 3.453580 4.219939 4.916432 5.560638 17 O 2.934586 2.684895 3.343115 3.271246 3.509469 18 S 3.258059 3.402047 2.761811 2.938421 3.916942 19 O 3.845015 4.396624 3.280516 3.231053 4.271222 6 7 8 9 10 6 H 0.000000 7 C 3.963139 0.000000 8 C 3.475307 1.488113 0.000000 9 H 2.491163 3.498927 2.190372 0.000000 10 H 4.306791 2.189905 3.500367 5.009184 0.000000 11 C 4.576504 2.488644 1.343506 2.642635 4.661091 12 H 4.769741 3.488725 2.137826 2.445632 5.615673 13 H 5.562787 2.772884 2.139911 3.722754 4.926894 14 C 5.302123 1.343139 2.486440 4.659764 2.640624 15 H 5.930797 2.135941 3.486623 5.613220 2.438501 16 H 6.000511 2.141205 2.772150 4.928812 3.720460 17 O 3.999973 2.884785 3.206478 4.112769 3.093323 18 S 3.485317 3.365879 3.020439 3.211763 4.119944 19 O 3.326537 4.567225 4.025599 3.417159 5.146555 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080175 1.799843 0.000000 14 C 2.945922 4.025129 2.704242 0.000000 15 H 4.026348 5.105611 3.728300 1.080580 0.000000 16 H 2.705555 3.727569 2.088275 1.080153 1.801554 17 O 4.114353 4.775997 4.575121 3.644216 4.028526 18 S 3.765284 4.128372 4.447601 4.333610 4.975617 19 O 4.745197 4.861960 5.566469 5.656875 6.306429 16 17 18 19 16 H 0.000000 17 O 4.317520 0.000000 18 S 4.831144 1.414876 0.000000 19 O 6.167750 2.603755 1.414163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296001 0.8452209 0.8090698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1722188641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810859063989E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733037 -0.000168912 0.000729094 2 6 -0.001520069 -0.000309852 0.001690127 3 6 -0.000920788 -0.000203448 0.001122803 4 6 -0.000378399 -0.000156801 0.000427740 5 1 -0.000057278 -0.000012373 0.000055324 6 1 -0.000007074 -0.000013150 -0.000002016 7 6 -0.000886747 -0.000185005 0.000906115 8 6 -0.000677117 -0.000170614 0.000800111 9 1 -0.000101332 -0.000021430 0.000119027 10 1 -0.000195492 -0.000007810 0.000248238 11 6 0.000045527 -0.000144221 -0.000047572 12 1 0.000022878 -0.000012430 -0.000029164 13 1 0.000041981 -0.000008408 -0.000040214 14 6 -0.000043822 0.000084616 -0.000111138 15 1 -0.000009214 0.000013355 -0.000017727 16 1 0.000073531 0.000002828 -0.000075588 17 8 0.002122607 0.000572649 -0.003110451 18 16 0.002726479 -0.000034919 -0.002728200 19 8 0.000497368 0.000775925 0.000063489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110451 RMS 0.000859060 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851095 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.15344 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014255 -1.624621 1.250713 2 6 0 -1.002045 -1.636923 0.364787 3 6 0 -0.026160 0.811315 1.394831 4 6 0 0.507608 -0.364461 1.788656 5 1 0 0.513759 -2.537803 1.569210 6 1 0 1.333989 -0.411153 2.499527 7 6 0 -1.706019 -0.406059 -0.043403 8 6 0 -1.178458 0.883982 0.477934 9 1 0 0.348048 1.760835 1.781002 10 1 0 -1.348966 -2.565896 -0.090482 11 6 0 -1.713578 2.074182 0.158338 12 1 0 -1.344763 3.014448 0.539456 13 1 0 -2.562271 2.191269 -0.499533 14 6 0 -2.783863 -0.481092 -0.841380 15 1 0 -3.170505 -1.413014 -1.228245 16 1 0 -3.351106 0.378415 -1.167301 17 8 0 0.812764 -0.754536 -1.469337 18 16 0 1.476206 0.360147 -0.906291 19 8 0 2.758281 0.566294 -0.347489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348289 0.000000 3 C 2.440530 2.829702 0.000000 4 C 1.456290 2.434258 1.349984 0.000000 5 H 1.088506 2.135388 3.396839 2.184401 0.000000 6 H 2.184888 3.393624 2.136537 1.091065 2.461890 7 C 2.473656 1.475542 2.524370 2.873728 3.474517 8 C 2.883199 2.529602 1.474371 2.473746 3.970276 9 H 3.442954 3.920864 1.091213 2.131290 4.307040 10 H 2.131473 1.091153 3.919378 3.438654 2.495018 11 C 4.226089 3.784336 2.443589 3.679481 5.312437 12 H 4.886079 4.667249 2.706321 4.050778 5.944912 13 H 4.925735 4.223317 3.453223 4.603447 6.008809 14 C 3.676136 2.442470 3.778344 4.214792 4.573327 15 H 4.041374 2.700019 4.659943 4.871310 4.760746 16 H 4.602673 3.453543 4.219856 4.917236 5.561474 17 O 2.965356 2.726931 3.370333 3.295421 3.535847 18 S 3.275556 3.427194 2.784927 2.953977 3.930969 19 O 3.857983 4.416057 3.293756 3.239591 4.283343 6 7 8 9 10 6 H 0.000000 7 C 3.963353 0.000000 8 C 3.475141 1.488059 0.000000 9 H 2.491162 3.499010 2.190223 0.000000 10 H 4.306891 2.189657 3.500547 5.010280 0.000000 11 C 4.576649 2.488444 1.343529 2.642258 4.661027 12 H 4.769941 3.488567 2.137832 2.445116 5.615788 13 H 5.563075 2.772605 2.139949 3.722375 4.926465 14 C 5.303137 1.343185 2.486231 4.659613 2.639921 15 H 5.932156 2.136007 3.486472 5.613296 2.437549 16 H 6.001596 2.141227 2.771786 4.928216 3.719821 17 O 4.017645 2.915304 3.231342 4.136152 3.139323 18 S 3.494957 3.384997 3.039363 3.233606 4.148358 19 O 3.330092 4.579074 4.034869 3.430251 5.171668 11 12 13 14 15 11 C 0.000000 12 H 1.079525 0.000000 13 H 1.080178 1.799846 0.000000 14 C 2.945229 4.024490 2.703235 0.000000 15 H 4.025641 5.104950 3.727174 1.080571 0.000000 16 H 2.704523 3.726540 2.086772 1.080157 1.801540 17 O 4.127150 4.784915 4.583574 3.661261 4.044521 18 S 3.774397 4.134412 4.452838 4.342820 4.983942 19 O 4.746273 4.859537 5.565244 5.661829 6.312202 16 17 18 19 16 H 0.000000 17 O 4.325808 0.000000 18 S 4.834398 1.414105 0.000000 19 O 6.167009 2.605412 1.413673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223521 0.8389663 0.8052234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7017158851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857095243157E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736636 -0.000162398 0.000729968 2 6 -0.001366764 -0.000266742 0.001501343 3 6 -0.000794145 -0.000183695 0.000950995 4 6 -0.000396408 -0.000157136 0.000427462 5 1 -0.000062098 -0.000012912 0.000060675 6 1 -0.000012878 -0.000013261 0.000004159 7 6 -0.000799530 -0.000162241 0.000805285 8 6 -0.000604827 -0.000151029 0.000702279 9 1 -0.000082582 -0.000018396 0.000097115 10 1 -0.000171864 -0.000004643 0.000217486 11 6 0.000003888 -0.000130409 0.000010758 12 1 0.000017670 -0.000011909 -0.000020719 13 1 0.000030671 -0.000007382 -0.000027722 14 6 -0.000073088 0.000056510 -0.000050834 15 1 -0.000011774 0.000009697 -0.000009727 16 1 0.000061557 -0.000000584 -0.000061185 17 8 0.002017401 0.000520907 -0.002863896 18 16 0.002528714 0.000002752 -0.002536489 19 8 0.000452693 0.000692870 0.000063045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863896 RMS 0.000790568 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670570 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.45658 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007272 -1.626203 1.257698 2 6 0 -1.014482 -1.639213 0.378409 3 6 0 -0.033261 0.809582 1.403268 4 6 0 0.503780 -0.365772 1.792770 5 1 0 0.506537 -2.539478 1.576446 6 1 0 1.332612 -0.412717 2.500689 7 6 0 -1.712900 -0.407445 -0.035872 8 6 0 -1.183771 0.882366 0.484296 9 1 0 0.339754 1.758970 1.790807 10 1 0 -1.368512 -2.569390 -0.068844 11 6 0 -1.713819 2.073213 0.158641 12 1 0 -1.343020 3.013589 0.537555 13 1 0 -2.559942 2.190810 -0.502443 14 6 0 -2.784965 -0.480768 -0.841817 15 1 0 -3.172101 -1.412307 -1.229088 16 1 0 -3.346411 0.379937 -1.174554 17 8 0 0.826798 -0.751094 -1.489154 18 16 0 1.484918 0.360250 -0.915112 19 8 0 2.761602 0.571057 -0.346935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348073 0.000000 3 C 2.440467 2.830146 0.000000 4 C 1.456540 2.434583 1.349660 0.000000 5 H 1.088549 2.135245 3.396701 2.184446 0.000000 6 H 2.184971 3.393702 2.136342 1.091016 2.461653 7 C 2.473396 1.475354 2.524572 2.873907 3.474340 8 C 2.882647 2.529473 1.474273 2.473415 3.969755 9 H 3.442985 3.921285 1.091176 2.131065 4.307021 10 H 2.131220 1.091147 3.920135 3.439043 2.494731 11 C 4.225607 3.784108 2.443385 3.679235 5.311974 12 H 4.885649 4.667102 2.706026 4.050471 5.944469 13 H 4.925269 4.222964 3.453063 4.603315 6.008386 14 C 3.676489 2.442449 3.778529 4.215462 4.573868 15 H 4.042062 2.700158 4.660301 4.872265 4.761714 16 H 4.603003 3.453484 4.219801 4.917831 5.562031 17 O 2.997104 2.768909 3.397281 3.320217 3.563537 18 S 3.294015 3.452253 2.807428 2.970247 3.946330 19 O 3.871580 4.435114 3.306262 3.248653 4.296527 6 7 8 9 10 6 H 0.000000 7 C 3.963498 0.000000 8 C 3.474948 1.488007 0.000000 9 H 2.491169 3.499072 2.190100 0.000000 10 H 4.306949 2.189451 3.500673 5.011106 0.000000 11 C 4.576655 2.488272 1.343547 2.641946 4.660981 12 H 4.769956 3.488424 2.137828 2.444676 5.615873 13 H 5.563194 2.772381 2.139983 3.722059 4.926157 14 C 5.303906 1.343222 2.486067 4.659507 2.639350 15 H 5.933199 2.136066 3.486354 5.613368 2.436789 16 H 6.002413 2.141243 2.771503 4.927770 3.719302 17 O 4.035987 2.946217 3.256545 4.158820 3.184786 18 S 3.505477 3.404183 3.058243 3.254200 4.176245 19 O 3.334485 4.590795 4.043987 3.441864 5.195920 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.080178 1.799850 0.000000 14 C 2.944671 4.023979 2.702432 0.000000 15 H 4.025075 5.104422 3.726286 1.080564 0.000000 16 H 2.703692 3.725724 2.085552 1.080161 1.801526 17 O 4.140854 4.794632 4.593300 3.679260 4.061531 18 S 3.784059 4.140976 4.458938 4.352537 4.992831 19 O 4.747786 4.857593 5.564766 5.667067 6.318288 16 17 18 19 16 H 0.000000 17 O 4.335190 0.000000 18 S 4.838329 1.413411 0.000000 19 O 6.166790 2.606955 1.413219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152272 0.8326899 0.8012294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2304417823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000306 -0.000096 0.000291 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899371522598E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730681 -0.000155466 0.000724143 2 6 -0.001226539 -0.000229148 0.001328706 3 6 -0.000683314 -0.000165022 0.000802389 4 6 -0.000407657 -0.000155895 0.000425891 5 1 -0.000065320 -0.000013018 0.000064461 6 1 -0.000017560 -0.000013310 0.000009620 7 6 -0.000717790 -0.000142050 0.000713292 8 6 -0.000538378 -0.000134280 0.000614480 9 1 -0.000066422 -0.000015649 0.000078139 10 1 -0.000150873 -0.000002534 0.000189359 11 6 -0.000034645 -0.000117269 0.000059399 12 1 0.000012577 -0.000011194 -0.000013347 13 1 0.000020587 -0.000006466 -0.000017177 14 6 -0.000100195 0.000035218 -0.000000158 15 1 -0.000014301 0.000006891 -0.000002957 16 1 0.000050520 -0.000002885 -0.000048607 17 8 0.001911186 0.000472000 -0.002627165 18 16 0.002348083 0.000033202 -0.002362871 19 8 0.000410721 0.000616874 0.000062403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627165 RMS 0.000727738 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445980 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.75973 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000284 -1.627847 1.265208 2 6 0 -1.026642 -1.641376 0.391587 3 6 0 -0.039925 0.807860 1.411052 4 6 0 0.499496 -0.367177 1.797229 5 1 0 0.498287 -2.541290 1.584694 6 1 0 1.330494 -0.414385 2.502511 7 6 0 -1.719666 -0.408763 -0.028598 8 6 0 -1.188946 0.880819 0.490375 9 1 0 0.332480 1.757138 1.799350 10 1 0 -1.387225 -2.572565 -0.048236 11 6 0 -1.714447 2.072239 0.159440 12 1 0 -1.341731 3.012674 0.536325 13 1 0 -2.558401 2.190335 -0.504320 14 6 0 -2.786391 -0.480590 -0.841781 15 1 0 -3.174115 -1.411809 -1.229215 16 1 0 -3.342361 0.381177 -1.180910 17 8 0 0.841283 -0.747729 -1.509006 18 16 0 1.493762 0.360478 -0.924103 19 8 0 2.764926 0.575698 -0.346329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347890 0.000000 3 C 2.440392 2.830490 0.000000 4 C 1.456749 2.434853 1.349377 0.000000 5 H 1.088587 2.135124 3.396561 2.184477 0.000000 6 H 2.185035 3.393758 2.136167 1.090966 2.461439 7 C 2.473131 1.475186 2.524736 2.874031 3.474147 8 C 2.882133 2.529341 1.474184 2.473095 3.969271 9 H 3.442988 3.921594 1.091141 2.130871 4.306977 10 H 2.131016 1.091136 3.920716 3.439360 2.494512 11 C 4.225129 3.783900 2.443197 3.678946 5.311514 12 H 4.885201 4.666949 2.705744 4.050109 5.944010 13 H 4.924805 4.222670 3.452913 4.603121 6.007960 14 C 3.676682 2.442404 3.778682 4.215956 4.574207 15 H 4.042527 2.700248 4.660589 4.872991 4.762388 16 H 4.603168 3.453407 4.219764 4.918253 5.562369 17 O 3.029704 2.810695 3.423905 3.345568 3.592421 18 S 3.313411 3.477197 2.829364 2.987256 3.962990 19 O 3.885749 4.453754 3.318053 3.258224 4.310697 6 7 8 9 10 6 H 0.000000 7 C 3.963586 0.000000 8 C 3.474740 1.487957 0.000000 9 H 2.491179 3.499117 2.189998 0.000000 10 H 4.306976 2.189279 3.500754 5.011715 0.000000 11 C 4.576564 2.488123 1.343559 2.641686 4.660945 12 H 4.769842 3.488295 2.137817 2.444296 5.615931 13 H 5.563191 2.772200 2.140013 3.721794 4.925939 14 C 5.304470 1.343253 2.485941 4.659437 2.638890 15 H 5.933981 2.136119 3.486263 5.613434 2.436194 16 H 6.003006 2.141254 2.771287 4.927441 3.718885 17 O 4.054961 2.977409 3.281999 4.180724 3.229571 18 S 3.516924 3.423416 3.077081 3.273597 4.203566 19 O 3.339722 4.602356 4.052934 3.452033 5.219269 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080177 1.799854 0.000000 14 C 2.944222 4.023570 2.701795 0.000000 15 H 4.024623 5.104000 3.725589 1.080557 0.000000 16 H 2.703023 3.725077 2.084566 1.080164 1.801511 17 O 4.155441 4.805160 4.604288 3.698185 4.079547 18 S 3.794312 4.148134 4.465940 4.362784 5.002316 19 O 4.749760 4.856188 5.565054 5.672595 6.324703 16 17 18 19 16 H 0.000000 17 O 4.345683 0.000000 18 S 4.842982 1.412785 0.000000 19 O 6.167116 2.608386 1.412799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082384 0.8264026 0.7970857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7590642687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938045257442E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715860 -0.000147838 0.000710932 2 6 -0.001098609 -0.000196516 0.001172105 3 6 -0.000587827 -0.000147911 0.000676127 4 6 -0.000412650 -0.000152831 0.000422112 5 1 -0.000067041 -0.000012702 0.000066615 6 1 -0.000021199 -0.000013243 0.000014268 7 6 -0.000642412 -0.000124184 0.000630385 8 6 -0.000478504 -0.000119803 0.000537051 9 1 -0.000052878 -0.000013345 0.000062100 10 1 -0.000132297 -0.000001232 0.000163938 11 6 -0.000068652 -0.000104901 0.000098651 12 1 0.000007831 -0.000010346 -0.000007066 13 1 0.000011936 -0.000005649 -0.000008507 14 6 -0.000123826 0.000019657 0.000040924 15 1 -0.000016546 0.000004819 0.000002534 16 1 0.000040559 -0.000004288 -0.000037809 17 8 0.001803280 0.000425141 -0.002399876 18 16 0.002183565 0.000057383 -0.002205741 19 8 0.000371128 0.000547791 0.000061256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399876 RMS 0.000670044 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204339 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.06288 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008357 -1.629545 1.273197 2 6 0 -1.038505 -1.643414 0.404295 3 6 0 -0.046184 0.806156 1.418233 4 6 0 0.494777 -0.368667 1.802034 5 1 0 0.489106 -2.543217 1.593868 6 1 0 1.327657 -0.416153 2.504998 7 6 0 -1.726303 -0.410013 -0.021592 8 6 0 -1.193984 0.879338 0.496179 9 1 0 0.326158 1.755347 1.806710 10 1 0 -1.405093 -2.575442 -0.028703 11 6 0 -1.715475 2.071265 0.160720 12 1 0 -1.340937 3.011714 0.535763 13 1 0 -2.557647 2.189841 -0.505211 14 6 0 -2.788148 -0.480530 -0.841291 15 1 0 -3.176563 -1.411480 -1.228664 16 1 0 -3.338976 0.382180 -1.186372 17 8 0 0.856168 -0.744462 -1.528798 18 16 0 1.502750 0.360823 -0.933286 19 8 0 2.768243 0.580209 -0.345668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347734 0.000000 3 C 2.440308 2.830754 0.000000 4 C 1.456923 2.435079 1.349130 0.000000 5 H 1.088621 2.135023 3.396422 2.184498 0.000000 6 H 2.185083 3.393796 2.136009 1.090918 2.461245 7 C 2.472867 1.475033 2.524869 2.874111 3.473946 8 C 2.881659 2.529209 1.474105 2.472790 3.968828 9 H 3.442968 3.921817 1.091108 2.130702 4.306914 10 H 2.130854 1.091123 3.921156 3.439616 2.494347 11 C 4.224671 3.783710 2.443025 3.678640 5.311076 12 H 4.884758 4.666794 2.705481 4.049724 5.943560 13 H 4.924360 4.222421 3.452777 4.602895 6.007551 14 C 3.676756 2.442342 3.778807 4.216311 4.574393 15 H 4.042819 2.700303 4.660820 4.873533 4.762839 16 H 4.603209 3.453320 4.219739 4.918537 5.562543 17 O 3.062997 2.852148 3.450167 3.371390 3.622333 18 S 3.333702 3.502009 2.850817 3.005019 3.980883 19 O 3.900416 4.471943 3.329174 3.268278 4.325743 6 7 8 9 10 6 H 0.000000 7 C 3.963630 0.000000 8 C 3.474525 1.487910 0.000000 9 H 2.491188 3.499152 2.189912 0.000000 10 H 4.306982 2.189134 3.500796 5.012156 0.000000 11 C 4.576411 2.487990 1.343568 2.641467 4.660912 12 H 4.769649 3.488176 2.137800 2.443965 5.615964 13 H 5.563106 2.772050 2.140041 3.721571 4.925785 14 C 5.304870 1.343278 2.485845 4.659394 2.638521 15 H 5.934551 2.136168 3.486194 5.613496 2.435737 16 H 6.003416 2.141261 2.771125 4.927203 3.718551 17 O 4.074506 3.008767 3.307625 4.201853 3.273542 18 S 3.529326 3.442695 3.095900 3.291905 4.230304 19 O 3.345791 4.613730 4.061702 3.460847 5.241692 11 12 13 14 15 11 C 0.000000 12 H 1.079528 0.000000 13 H 1.080175 1.799857 0.000000 14 C 2.943860 4.023241 2.701289 0.000000 15 H 4.024261 5.103663 3.725044 1.080551 0.000000 16 H 2.702484 3.724562 2.083769 1.080167 1.801495 17 O 4.170868 4.816487 4.616492 3.717979 4.098525 18 S 3.805184 4.155945 4.473854 4.373573 5.012411 19 O 4.752199 4.855357 5.566100 5.678406 6.331447 16 17 18 19 16 H 0.000000 17 O 4.357271 0.000000 18 S 4.848382 1.412218 0.000000 19 O 6.167991 2.609709 1.412409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013966 0.8201160 0.7927926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882897800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973437299172E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693240 -0.000139409 0.000690269 2 6 -0.000982307 -0.000168313 0.001031275 3 6 -0.000506999 -0.000132602 0.000570981 4 6 -0.000412028 -0.000147863 0.000415559 5 1 -0.000067383 -0.000012013 0.000067171 6 1 -0.000023886 -0.000013023 0.000018044 7 6 -0.000573904 -0.000108408 0.000556471 8 6 -0.000425565 -0.000107097 0.000469893 9 1 -0.000041859 -0.000011547 0.000048905 10 1 -0.000115910 -0.000000505 0.000141237 11 6 -0.000097187 -0.000093393 0.000129111 12 1 0.000003603 -0.000009425 -0.000001855 13 1 0.000004797 -0.000004925 -0.000001567 14 6 -0.000143104 0.000008780 0.000072884 15 1 -0.000018334 0.000003349 0.000006783 16 1 0.000031774 -0.000004998 -0.000028713 17 8 0.001693920 0.000379808 -0.002182440 18 16 0.002033906 0.000076315 -0.002063374 19 8 0.000333706 0.000485267 0.000059365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182440 RMS 0.000617019 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972101 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.36603 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016879 -1.631282 1.281601 2 6 0 -1.050059 -1.645334 0.416515 3 6 0 -0.052089 0.804474 1.424882 4 6 0 0.489651 -0.370233 1.807178 5 1 0 0.479113 -2.545234 1.603854 6 1 0 1.324140 -0.418013 2.508137 7 6 0 -1.732806 -0.411197 -0.014852 8 6 0 -1.198896 0.877921 0.501731 9 1 0 0.320680 1.753602 1.813011 10 1 0 -1.422122 -2.578043 -0.010265 11 6 0 -1.716900 2.070295 0.162456 12 1 0 -1.340656 3.010723 0.535848 13 1 0 -2.557646 2.189333 -0.505188 14 6 0 -2.790234 -0.480560 -0.840375 15 1 0 -3.179439 -1.411279 -1.227491 16 1 0 -3.336251 0.382988 -1.190968 17 8 0 0.871393 -0.741321 -1.548436 18 16 0 1.511890 0.361280 -0.942683 19 8 0 2.771545 0.584586 -0.344955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.440220 2.830955 0.000000 4 C 1.457069 2.435269 1.348913 0.000000 5 H 1.088652 2.134938 3.396284 2.184510 0.000000 6 H 2.185119 3.393821 2.135866 1.090870 2.461071 7 C 2.472611 1.474895 2.524976 2.874159 3.473745 8 C 2.881226 2.529077 1.474032 2.472504 3.968423 9 H 3.442933 3.921976 1.091076 2.130554 4.306837 10 H 2.130723 1.091108 3.921486 3.439826 2.494223 11 C 4.224244 3.783534 2.442872 3.678337 5.310670 12 H 4.884336 4.666642 2.705240 4.049341 5.943135 13 H 4.923943 4.222207 3.452655 4.602656 6.007170 14 C 3.676744 2.442270 3.778907 4.216558 4.574469 15 H 4.042985 2.700333 4.661004 4.873933 4.763126 16 H 4.603164 3.453226 4.219721 4.918715 5.562600 17 O 3.096799 2.893138 3.476050 3.397585 3.653069 18 S 3.354829 3.526685 2.871902 3.023545 3.999913 19 O 3.915490 4.489659 3.339698 3.278780 4.341529 6 7 8 9 10 6 H 0.000000 7 C 3.963640 0.000000 8 C 3.474309 1.487866 0.000000 9 H 2.491194 3.499179 2.189837 0.000000 10 H 4.306975 2.189010 3.500808 5.012469 0.000000 11 C 4.576225 2.487870 1.343574 2.641281 4.660877 12 H 4.769413 3.488064 2.137779 2.443673 5.615975 13 H 5.562971 2.771922 2.140067 3.721380 4.925671 14 C 5.305142 1.343299 2.485775 4.659370 2.638228 15 H 5.934958 2.136212 3.486144 5.613552 2.435393 16 H 6.003685 2.141265 2.771006 4.927030 3.718286 17 O 4.094545 3.040183 3.333351 4.222234 3.316584 18 S 3.542698 3.462029 3.114741 3.309289 4.256460 19 O 3.352659 4.624903 4.070298 3.468452 5.263182 11 12 13 14 15 11 C 0.000000 12 H 1.079530 0.000000 13 H 1.080172 1.799861 0.000000 14 C 2.943565 4.022974 2.700884 0.000000 15 H 4.023970 5.103390 3.724616 1.080545 0.000000 16 H 2.702047 3.724148 2.083123 1.080169 1.801477 17 O 4.187076 4.828585 4.629839 3.738563 4.118384 18 S 3.816694 4.164447 4.482667 4.384910 5.023111 19 O 4.755096 4.855116 5.567869 5.684484 6.338498 16 17 18 19 16 H 0.000000 17 O 4.369911 0.000000 18 S 4.854543 1.411702 0.000000 19 O 6.169405 2.610934 1.412046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947092 0.8138421 0.7883519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8187870465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100583501803E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664121 -0.000130209 0.000662680 2 6 -0.000876981 -0.000144016 0.000905656 3 6 -0.000439850 -0.000119099 0.000485257 4 6 -0.000406570 -0.000141114 0.000406122 5 1 -0.000066504 -0.000011035 0.000066262 6 1 -0.000025729 -0.000012637 0.000020945 7 6 -0.000512489 -0.000094487 0.000491267 8 6 -0.000379599 -0.000095765 0.000412614 9 1 -0.000033196 -0.000010228 0.000038392 10 1 -0.000101488 -0.000000161 0.000121205 11 6 -0.000119796 -0.000082795 0.000151566 12 1 -0.000000017 -0.000008482 0.000002371 13 1 -0.000000822 -0.000004282 0.000003778 14 6 -0.000157550 0.000001628 0.000096497 15 1 -0.000019573 0.000002357 0.000009873 16 1 0.000024200 -0.000005202 -0.000021185 17 8 0.001583976 0.000335711 -0.001975836 18 16 0.001897796 0.000090964 -0.001934036 19 8 0.000298313 0.000428852 0.000056573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975836 RMS 0.000568267 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774026 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.66919 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025774 -1.633044 1.290348 2 6 0 -1.061297 -1.647140 0.428245 3 6 0 -0.057705 0.802815 1.431089 4 6 0 0.484151 -0.371858 1.812647 5 1 0 0.468444 -2.547313 1.614511 6 1 0 1.319988 -0.419954 2.511903 7 6 0 -1.739181 -0.412317 -0.008367 8 6 0 -1.203705 0.876565 0.507067 9 1 0 0.315911 1.751901 1.818420 10 1 0 -1.438329 -2.580390 0.007086 11 6 0 -1.718710 2.069336 0.164617 12 1 0 -1.340888 3.009711 0.536549 13 1 0 -2.558340 2.188818 -0.504344 14 6 0 -2.792633 -0.480653 -0.839072 15 1 0 -3.182717 -1.411170 -1.225772 16 1 0 -3.334169 0.383642 -1.194742 17 8 0 0.886897 -0.738336 -1.567830 18 16 0 1.521196 0.361841 -0.952322 19 8 0 2.774822 0.588824 -0.344195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347489 0.000000 3 C 2.440130 2.831108 0.000000 4 C 1.457192 2.435431 1.348722 0.000000 5 H 1.088679 2.134864 3.396150 2.184516 0.000000 6 H 2.185145 3.393838 2.135734 1.090823 2.460914 7 C 2.472367 1.474770 2.525062 2.874184 3.473550 8 C 2.880831 2.528949 1.473965 2.472238 3.968055 9 H 3.442886 3.922088 1.091045 2.130421 4.306749 10 H 2.130619 1.091093 3.921732 3.439999 2.494132 11 C 4.223851 3.783370 2.442737 3.678047 5.310300 12 H 4.883944 4.666494 2.705023 4.048976 5.942744 13 H 4.923559 4.222018 3.452547 4.602419 6.006821 14 C 3.676675 2.442194 3.778988 4.216724 4.574470 15 H 4.043065 2.700347 4.661152 4.874226 4.763297 16 H 4.603061 3.453131 4.219705 4.918815 5.562577 17 O 3.130919 2.933547 3.501562 3.424053 3.684399 18 S 3.376721 3.551230 2.892755 3.042833 4.019962 19 O 3.930874 4.506885 3.349722 3.289689 4.357897 6 7 8 9 10 6 H 0.000000 7 C 3.963626 0.000000 8 C 3.474098 1.487825 0.000000 9 H 2.491193 3.499200 2.189771 0.000000 10 H 4.306960 2.188902 3.500795 5.012688 0.000000 11 C 4.576025 2.487759 1.343579 2.641120 4.660835 12 H 4.769160 3.487957 2.137756 2.443412 5.615965 13 H 5.562811 2.771807 2.140092 3.721216 4.925579 14 C 5.305315 1.343318 2.485724 4.659358 2.637996 15 H 5.935240 2.136253 3.486108 5.613602 2.435139 16 H 6.003845 2.141267 2.770921 4.926902 3.718076 17 O 4.114991 3.071563 3.359125 4.241934 3.358601 18 S 3.557041 3.481440 3.133662 3.325957 4.282053 19 O 3.360278 4.635870 4.078740 3.475039 5.283745 11 12 13 14 15 11 C 0.000000 12 H 1.079531 0.000000 13 H 1.080168 1.799864 0.000000 14 C 2.943322 4.022752 2.700557 0.000000 15 H 4.023732 5.103166 3.724274 1.080539 0.000000 16 H 2.701690 3.723812 2.082599 1.080170 1.801458 17 O 4.203997 4.841415 4.644232 3.759845 4.139017 18 S 3.828849 4.173665 4.492342 4.396788 5.034395 19 O 4.758428 4.855458 5.570300 5.690804 6.345820 16 17 18 19 16 H 0.000000 17 O 4.383541 0.000000 18 S 4.861462 1.411232 0.000000 19 O 6.171329 2.612068 1.411708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881798 0.8075917 0.7837672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3511290086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103549701568E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629923 -0.000120392 0.000629170 2 6 -0.000781959 -0.000123117 0.000794421 3 6 -0.000385196 -0.000107242 0.000416992 4 6 -0.000397139 -0.000132854 0.000394059 5 1 -0.000064565 -0.000009873 0.000064082 6 1 -0.000026847 -0.000012098 0.000023028 7 6 -0.000458041 -0.000082186 0.000434268 8 6 -0.000340321 -0.000085498 0.000364513 9 1 -0.000026646 -0.000009295 0.000030334 10 1 -0.000088821 -0.000000051 0.000103703 11 6 -0.000136511 -0.000073112 0.000166986 12 1 -0.000002991 -0.000007559 0.000005691 13 1 -0.000005015 -0.000003709 0.000007711 14 6 -0.000167106 -0.000002648 0.000112769 15 1 -0.000020236 0.000001725 0.000011930 16 1 0.000017823 -0.000005053 -0.000015066 17 8 0.001474745 0.000292791 -0.001781300 18 16 0.001773927 0.000102104 -0.001816101 19 8 0.000264823 0.000378069 0.000052808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816101 RMS 0.000523473 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630887 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.97235 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034965 -1.634812 1.299356 2 6 0 -1.072218 -1.648837 0.439487 3 6 0 -0.063108 0.801182 1.436956 4 6 0 0.478306 -0.373529 1.818424 5 1 0 0.457244 -2.549424 1.625684 6 1 0 1.315250 -0.421960 2.516259 7 6 0 -1.745436 -0.413372 -0.002117 8 6 0 -1.208440 0.875267 0.512230 9 1 0 0.311690 1.750240 1.823131 10 1 0 -1.453740 -2.582506 0.023374 11 6 0 -1.720880 2.068394 0.167169 12 1 0 -1.341616 3.008691 0.537830 13 1 0 -2.559650 2.188304 -0.502786 14 6 0 -2.795323 -0.480786 -0.837424 15 1 0 -3.186352 -1.411119 -1.223593 16 1 0 -3.332696 0.384179 -1.197752 17 8 0 0.902622 -0.735539 -1.586902 18 16 0 1.530678 0.362497 -0.962227 19 8 0 2.778065 0.592921 -0.343393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347392 0.000000 3 C 2.440039 2.831226 0.000000 4 C 1.457297 2.435570 1.348552 0.000000 5 H 1.088703 2.134801 3.396019 2.184517 0.000000 6 H 2.185164 3.393849 2.135613 1.090777 2.460772 7 C 2.472136 1.474655 2.525134 2.874193 3.473363 8 C 2.880470 2.528823 1.473903 2.471992 3.967719 9 H 3.442831 3.922167 1.091016 2.130299 4.306656 10 H 2.130535 1.091076 3.921915 3.440144 2.494063 11 C 4.223493 3.783216 2.442620 3.677778 5.309966 12 H 4.883583 4.666349 2.704831 4.048636 5.942388 13 H 4.923207 4.221845 3.452452 4.602193 6.006505 14 C 3.676572 2.442117 3.779053 4.216833 4.574424 15 H 4.043087 2.700353 4.661271 4.874441 4.763392 16 H 4.602923 3.453037 4.219690 4.918859 5.562505 17 O 3.165161 2.973274 3.526736 3.450701 3.716080 18 S 3.399300 3.575659 2.913535 3.062881 4.040895 19 O 3.946462 4.523612 3.359358 3.300965 4.374679 6 7 8 9 10 6 H 0.000000 7 C 3.963595 0.000000 8 C 3.473894 1.487787 0.000000 9 H 2.491187 3.499216 2.189711 0.000000 10 H 4.306941 2.188808 3.500764 5.012839 0.000000 11 C 4.575825 2.487654 1.343582 2.640980 4.660785 12 H 4.768909 3.487855 2.137730 2.443178 5.615935 13 H 5.562640 2.771702 2.140115 3.721073 4.925496 14 C 5.305418 1.343334 2.485688 4.659352 2.637811 15 H 5.935431 2.136291 3.486084 5.613645 2.434958 16 H 6.003927 2.141267 2.770861 4.926805 3.717909 17 O 4.135761 3.102829 3.384913 4.261059 3.399518 18 S 3.572345 3.500959 3.152733 3.342153 4.307112 19 O 3.368593 4.646629 4.087057 3.480836 5.303399 11 12 13 14 15 11 C 0.000000 12 H 1.079533 0.000000 13 H 1.080163 1.799868 0.000000 14 C 2.943119 4.022566 2.700289 0.000000 15 H 4.023535 5.102978 3.723998 1.080532 0.000000 16 H 2.701396 3.723535 2.082173 1.080171 1.801438 17 O 4.221560 4.854930 4.659559 3.781721 4.160302 18 S 3.841647 4.183610 4.502826 4.409194 5.046226 19 O 4.762164 4.856364 5.573317 5.697330 6.353362 16 17 18 19 16 H 0.000000 17 O 4.398082 0.000000 18 S 4.869122 1.410800 0.000000 19 O 6.173727 2.613122 1.411391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818078 0.8013739 0.7790435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8857618844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000419 -0.000106 0.000410 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106265845033E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592058 -0.000110166 0.000591076 2 6 -0.000696482 -0.000105121 0.000696462 3 6 -0.000341690 -0.000096754 0.000364009 4 6 -0.000384622 -0.000123496 0.000379910 5 1 -0.000061760 -0.000008637 0.000060887 6 1 -0.000027365 -0.000011427 0.000024390 7 6 -0.000410178 -0.000071273 0.000384817 8 6 -0.000307211 -0.000076076 0.000324720 9 1 -0.000021919 -0.000008626 0.000024454 10 1 -0.000077719 -0.000000080 0.000088539 11 6 -0.000147742 -0.000064304 0.000176409 12 1 -0.000005341 -0.000006680 0.000008228 13 1 -0.000007936 -0.000003195 0.000010410 14 6 -0.000172060 -0.000004762 0.000122844 15 1 -0.000020354 0.000001351 0.000013109 16 1 0.000012571 -0.000004675 -0.000010177 17 8 0.001367672 0.000251210 -0.001600041 18 16 0.001661096 0.000110270 -0.001708112 19 8 0.000233097 0.000332439 0.000048064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708112 RMS 0.000482382 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564412 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.27551 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044369 -1.636568 1.308543 2 6 0 -1.082823 -1.650427 0.450252 3 6 0 -0.068384 0.799577 1.442599 4 6 0 0.472149 -0.375227 1.824489 5 1 0 0.445664 -2.551538 1.637207 6 1 0 1.309975 -0.424014 2.521167 7 6 0 -1.751584 -0.414364 0.003923 8 6 0 -1.213134 0.874026 0.517274 9 1 0 0.307840 1.748612 1.827358 10 1 0 -1.468384 -2.584411 0.038636 11 6 0 -1.723381 2.067475 0.170073 12 1 0 -1.342814 3.007675 0.539649 13 1 0 -2.561485 2.187802 -0.500630 14 6 0 -2.798273 -0.480937 -0.835478 15 1 0 -3.190287 -1.411097 -1.221045 16 1 0 -3.331789 0.384631 -1.200063 17 8 0 0.918515 -0.732962 -1.605586 18 16 0 1.540349 0.363241 -0.972426 19 8 0 2.781263 0.596875 -0.342558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347309 0.000000 3 C 2.439949 2.831317 0.000000 4 C 1.457386 2.435693 1.348399 0.000000 5 H 1.088725 2.134745 3.395893 2.184515 0.000000 6 H 2.185176 3.393856 2.135500 1.090731 2.460645 7 C 2.471921 1.474551 2.525193 2.874192 3.473187 8 C 2.880139 2.528702 1.473846 2.471766 3.967411 9 H 3.442770 3.922222 1.090986 2.130187 4.306558 10 H 2.130466 1.091060 3.922051 3.440266 2.494011 11 C 4.223166 3.783069 2.442519 3.677531 5.309663 12 H 4.883252 4.666208 2.704660 4.048324 5.942065 13 H 4.922884 4.221684 3.452370 4.601981 6.006216 14 C 3.676451 2.442043 3.779106 4.216901 4.574351 15 H 4.043074 2.700355 4.661369 4.874602 4.763439 16 H 4.602768 3.452948 4.219675 4.918866 5.562404 17 O 3.199343 3.012236 3.551630 3.477446 3.747868 18 S 3.422483 3.599987 2.934410 3.083687 4.062568 19 O 3.962146 4.539832 3.368733 3.312565 4.391697 6 7 8 9 10 6 H 0.000000 7 C 3.963553 0.000000 8 C 3.473698 1.487752 0.000000 9 H 2.491175 3.499229 2.189654 0.000000 10 H 4.306919 2.188723 3.500719 5.012942 0.000000 11 C 4.575632 2.487555 1.343585 2.640857 4.660724 12 H 4.768668 3.487757 2.137703 2.442968 5.615889 13 H 5.562468 2.771603 2.140137 3.720947 4.925413 14 C 5.305470 1.343348 2.485664 4.659348 2.637666 15 H 5.935558 2.136327 3.486068 5.613681 2.434833 16 H 6.003952 2.141267 2.770821 4.926725 3.717777 17 O 4.156775 3.133920 3.410700 4.279748 3.439275 18 S 3.588598 3.520618 3.172031 3.358143 4.331671 19 O 3.377547 4.657183 4.095282 3.486095 5.322160 11 12 13 14 15 11 C 0.000000 12 H 1.079534 0.000000 13 H 1.080158 1.799871 0.000000 14 C 2.942946 4.022406 2.700066 0.000000 15 H 4.023368 5.102818 3.723770 1.080525 0.000000 16 H 2.701151 3.723302 2.081825 1.080171 1.801417 17 O 4.239697 4.869087 4.675702 3.804089 4.182104 18 S 3.855082 4.194286 4.514052 4.422107 5.058558 19 O 4.766264 4.857803 5.576827 5.704022 6.361061 16 17 18 19 16 H 0.000000 17 O 4.413451 0.000000 18 S 4.877500 1.410401 0.000000 19 O 6.176550 2.614103 1.411094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755884 0.7951964 0.7741875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4230075767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108753607620E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551890 -0.000099789 0.000549912 2 6 -0.000619766 -0.000089585 0.000610470 3 6 -0.000307851 -0.000087333 0.000324021 4 6 -0.000369919 -0.000113460 0.000364397 5 1 -0.000058279 -0.000007426 0.000056955 6 1 -0.000027414 -0.000010655 0.000025171 7 6 -0.000368313 -0.000061528 0.000342159 8 6 -0.000279583 -0.000067361 0.000292225 9 1 -0.000018715 -0.000008084 0.000020459 10 1 -0.000067960 -0.000000170 0.000075472 11 6 -0.000154163 -0.000056283 0.000180912 12 1 -0.000007120 -0.000005855 0.000010099 13 1 -0.000009781 -0.000002730 0.000012068 14 6 -0.000172948 -0.000005296 0.000127906 15 1 -0.000019987 0.000001155 0.000013564 16 1 0.000008324 -0.000004160 -0.000006321 17 8 0.001264148 0.000211222 -0.001433055 18 16 0.001558158 0.000115807 -0.001608853 19 8 0.000203059 0.000291531 0.000042439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608853 RMS 0.000444789 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596205 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.57868 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053908 -1.638294 1.317824 2 6 0 -1.093110 -1.651911 0.460551 3 6 0 -0.073620 0.798004 1.448135 4 6 0 0.465705 -0.376935 1.830829 5 1 0 0.433853 -2.553625 1.648918 6 1 0 1.304209 -0.426096 2.526592 7 6 0 -1.757638 -0.415290 0.009782 8 6 0 -1.217825 0.872843 0.522252 9 1 0 0.304179 1.747014 1.831326 10 1 0 -1.482284 -2.586119 0.052906 11 6 0 -1.726177 2.066590 0.173292 12 1 0 -1.344448 3.006674 0.541965 13 1 0 -2.563746 2.187324 -0.497998 14 6 0 -2.801449 -0.481088 -0.833278 15 1 0 -3.194457 -1.411078 -1.218220 16 1 0 -3.331401 0.385028 -1.201739 17 8 0 0.934526 -0.730641 -1.623832 18 16 0 1.550218 0.364061 -0.982942 19 8 0 2.784402 0.600683 -0.341700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347236 0.000000 3 C 2.439861 2.831390 0.000000 4 C 1.457463 2.435802 1.348261 0.000000 5 H 1.088744 2.134695 3.395771 2.184510 0.000000 6 H 2.185184 3.393861 2.135394 1.090685 2.460531 7 C 2.471722 1.474456 2.525245 2.874185 3.473021 8 C 2.879835 2.528585 1.473793 2.471557 3.967127 9 H 3.442706 3.922261 1.090957 2.130082 4.306458 10 H 2.130410 1.091043 3.922154 3.440373 2.493971 11 C 4.222867 3.782927 2.442433 3.677307 5.309387 12 H 4.882948 4.666070 2.704509 4.048041 5.941769 13 H 4.922586 4.221529 3.452299 4.601786 6.005951 14 C 3.676323 2.441974 3.779150 4.216943 4.574263 15 H 4.043043 2.700357 4.661450 4.874724 4.763458 16 H 4.602607 3.452864 4.219659 4.918848 5.562289 17 O 3.233292 3.050360 3.576324 3.504223 3.779528 18 S 3.446182 3.624224 2.955553 3.105246 4.084831 19 O 3.977819 4.555534 3.377978 3.324451 4.408775 6 7 8 9 10 6 H 0.000000 7 C 3.963504 0.000000 8 C 3.473511 1.487720 0.000000 9 H 2.491157 3.499239 2.189599 0.000000 10 H 4.306898 2.188648 3.500663 5.013010 0.000000 11 C 4.575451 2.487459 1.343587 2.640748 4.660652 12 H 4.768443 3.487661 2.137675 2.442779 5.615827 13 H 5.562301 2.771507 2.140157 3.720836 4.925323 14 C 5.305486 1.343361 2.485650 4.659343 2.637551 15 H 5.935639 2.136359 3.486060 5.613709 2.434752 16 H 6.003937 2.141266 2.770796 4.926655 3.717672 17 O 4.177970 3.164789 3.436488 4.298166 3.477818 18 S 3.605787 3.540452 3.191634 3.374208 4.355756 19 O 3.387085 4.667533 4.103450 3.491078 5.340040 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080152 1.799874 0.000000 14 C 2.942797 4.022266 2.699877 0.000000 15 H 4.023223 5.102677 3.723575 1.080517 0.000000 16 H 2.700945 3.723105 2.081541 1.080171 1.801395 17 O 4.258344 4.883843 4.692540 3.826848 4.204286 18 S 3.869140 4.205691 4.525943 4.435502 5.071332 19 O 4.770683 4.859739 5.580730 5.710832 6.368848 16 17 18 19 16 H 0.000000 17 O 4.429562 0.000000 18 S 4.886565 1.410031 0.000000 19 O 6.179743 2.615019 1.410812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695134 0.7890648 0.7692081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9630820271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111033239710E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510662 -0.000089495 0.000507185 2 6 -0.000550918 -0.000076096 0.000535050 3 6 -0.000282176 -0.000078684 0.000294788 4 6 -0.000353899 -0.000103155 0.000348337 5 1 -0.000054314 -0.000006316 0.000052549 6 1 -0.000027119 -0.000009816 0.000025516 7 6 -0.000331722 -0.000052760 0.000305451 8 6 -0.000256660 -0.000059248 0.000265972 9 1 -0.000016730 -0.000007561 0.000018026 10 1 -0.000059369 -0.000000293 0.000064226 11 6 -0.000156607 -0.000048959 0.000181550 12 1 -0.000008414 -0.000005090 0.000011429 13 1 -0.000010755 -0.000002302 0.000012876 14 6 -0.000170480 -0.000004724 0.000129122 15 1 -0.000019227 0.000001070 0.000013457 16 1 0.000004941 -0.000003566 -0.000003313 17 8 0.001165425 0.000173178 -0.001280955 18 16 0.001464110 0.000118879 -0.001517320 19 8 0.000174575 0.000254939 0.000036055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517320 RMS 0.000410518 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745750 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.88186 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063503 -1.639972 1.327123 2 6 0 -1.103073 -1.653289 0.470390 3 6 0 -0.078904 0.796469 1.453684 4 6 0 0.458997 -0.378634 1.837433 5 1 0 0.421957 -2.555659 1.660658 6 1 0 1.297988 -0.428185 2.532511 7 6 0 -1.763609 -0.416147 0.015485 8 6 0 -1.222546 0.871721 0.527219 9 1 0 0.300526 1.745445 1.835260 10 1 0 -1.495451 -2.587643 0.066214 11 6 0 -1.729234 2.065745 0.176787 12 1 0 -1.346488 3.005699 0.544739 13 1 0 -2.566332 2.186882 -0.495008 14 6 0 -2.804814 -0.481222 -0.830866 15 1 0 -3.198791 -1.411041 -1.215206 16 1 0 -3.331487 0.385393 -1.202836 17 8 0 0.950613 -0.728609 -1.641604 18 16 0 1.560289 0.364943 -0.993795 19 8 0 2.787466 0.604344 -0.340830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347173 0.000000 3 C 2.439775 2.831449 0.000000 4 C 1.457531 2.435901 1.348135 0.000000 5 H 1.088761 2.134649 3.395654 2.184504 0.000000 6 H 2.185188 3.393864 2.135293 1.090640 2.460427 7 C 2.471538 1.474369 2.525290 2.874175 3.472867 8 C 2.879554 2.528473 1.473743 2.471363 3.966864 9 H 3.442639 3.922288 1.090927 2.129983 4.306358 10 H 2.130363 1.091026 3.922231 3.440466 2.493939 11 C 4.222591 3.782789 2.442359 3.677104 5.309131 12 H 4.882667 4.665935 2.704375 4.047783 5.941496 13 H 4.922309 4.221378 3.452238 4.601605 6.005702 14 C 3.676194 2.441911 3.779186 4.216967 4.574171 15 H 4.043003 2.700361 4.661520 4.874821 4.763461 16 H 4.602447 3.452787 4.219642 4.918815 5.562170 17 O 3.266856 3.087584 3.600913 3.530987 3.810843 18 S 3.470309 3.648369 2.977134 3.127557 4.107535 19 O 3.993375 4.570697 3.387222 3.336592 4.425743 6 7 8 9 10 6 H 0.000000 7 C 3.963451 0.000000 8 C 3.473333 1.487692 0.000000 9 H 2.491136 3.499245 2.189546 0.000000 10 H 4.306876 2.188579 3.500601 5.013054 0.000000 11 C 4.575281 2.487367 1.343588 2.640653 4.660570 12 H 4.768233 3.487569 2.137646 2.442609 5.615751 13 H 5.562141 2.771413 2.140177 3.720737 4.925226 14 C 5.305479 1.343374 2.485643 4.659335 2.637460 15 H 5.935689 2.136389 3.486056 5.613729 2.434706 16 H 6.003896 2.141265 2.770783 4.926589 3.717588 17 O 4.199304 3.195399 3.462292 4.316495 3.515094 18 S 3.623905 3.560484 3.211617 3.390626 4.379377 19 O 3.397167 4.677675 4.111593 3.496048 5.357037 11 12 13 14 15 11 C 0.000000 12 H 1.079535 0.000000 13 H 1.080146 1.799877 0.000000 14 C 2.942665 4.022141 2.699713 0.000000 15 H 4.023094 5.102551 3.723404 1.080509 0.000000 16 H 2.700770 3.722935 2.081308 1.080170 1.801371 17 O 4.277446 4.899165 4.709954 3.849900 4.226710 18 S 3.883807 4.217824 4.538420 4.449345 5.084485 19 O 4.775375 4.862131 5.584922 5.717708 6.376643 16 17 18 19 16 H 0.000000 17 O 4.446335 0.000000 18 S 4.896284 1.409687 0.000000 19 O 6.183250 2.615876 1.410546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635712 0.7829834 0.7641165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5061369916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113123858084E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469461 -0.000079488 0.000464269 2 6 -0.000489033 -0.000064323 0.000468805 3 6 -0.000263201 -0.000070583 0.000274201 4 6 -0.000337345 -0.000092903 0.000332495 5 1 -0.000050048 -0.000005356 0.000047908 6 1 -0.000026599 -0.000008943 0.000025574 7 6 -0.000299657 -0.000044801 0.000273862 8 6 -0.000237639 -0.000051665 0.000244900 9 1 -0.000015685 -0.000006978 0.000016844 10 1 -0.000051772 -0.000000432 0.000054529 11 6 -0.000155944 -0.000042232 0.000179313 12 1 -0.000009317 -0.000004383 0.000012335 13 1 -0.000011054 -0.000001905 0.000013025 14 6 -0.000165423 -0.000003403 0.000127548 15 1 -0.000018170 0.000001048 0.000012942 16 1 0.000002266 -0.000002932 -0.000000979 17 8 0.001072510 0.000137426 -0.001143933 18 16 0.001378058 0.000119564 -0.001432704 19 8 0.000147514 0.000222288 0.000029067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432704 RMS 0.000379401 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032871 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.18503 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073080 -1.641583 1.336364 2 6 0 -1.112696 -1.654557 0.479769 3 6 0 -0.084321 0.794980 1.459362 4 6 0 0.452040 -0.380306 1.844300 5 1 0 0.410113 -2.557616 1.672281 6 1 0 1.291336 -0.430261 2.538910 7 6 0 -1.769503 -0.416932 0.021055 8 6 0 -1.227331 0.870664 0.532226 9 1 0 0.296706 1.743906 1.839376 10 1 0 -1.507882 -2.588992 0.078573 11 6 0 -1.732519 2.064952 0.180526 12 1 0 -1.348902 3.004763 0.547939 13 1 0 -2.569145 2.186489 -0.491772 14 6 0 -2.808333 -0.481323 -0.828279 15 1 0 -3.203218 -1.410968 -1.212083 16 1 0 -3.332006 0.385749 -1.203402 17 8 0 0.966736 -0.726897 -1.658881 18 16 0 1.570565 0.365871 -1.005001 19 8 0 2.790437 0.607854 -0.339958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347117 0.000000 3 C 2.439692 2.831499 0.000000 4 C 1.457591 2.435992 1.348020 0.000000 5 H 1.088775 2.134607 3.395541 2.184497 0.000000 6 H 2.185189 3.393867 2.135198 1.090595 2.460333 7 C 2.471368 1.474290 2.525331 2.874164 3.472723 8 C 2.879291 2.528366 1.473696 2.471184 3.966617 9 H 3.442572 3.922307 1.090895 2.129889 4.306259 10 H 2.130324 1.091009 3.922292 3.440550 2.493912 11 C 4.222334 3.782655 2.442296 3.676919 5.308893 12 H 4.882404 4.665801 2.704255 4.047546 5.941240 13 H 4.922049 4.221229 3.452184 4.601438 6.005468 14 C 3.676071 2.441855 3.779219 4.216980 4.574078 15 H 4.042960 2.700367 4.661581 4.874900 4.763457 16 H 4.602291 3.452716 4.219626 4.918773 5.562051 17 O 3.299903 3.123846 3.625502 3.557712 3.841614 18 S 3.494772 3.672405 2.999311 3.150618 4.130528 19 O 4.008710 4.585292 3.396587 3.348962 4.442437 6 7 8 9 10 6 H 0.000000 7 C 3.963396 0.000000 8 C 3.473164 1.487666 0.000000 9 H 2.491111 3.499247 2.189493 0.000000 10 H 4.306855 2.188516 3.500533 5.013080 0.000000 11 C 4.575124 2.487277 1.343590 2.640570 4.660478 12 H 4.768040 3.487478 2.137616 2.442457 5.615663 13 H 5.561990 2.771321 2.140195 3.720650 4.925119 14 C 5.305456 1.343385 2.485641 4.659323 2.637390 15 H 5.935718 2.136416 3.486057 5.613742 2.434687 16 H 6.003837 2.141263 2.770777 4.926524 3.717522 17 O 4.220759 3.225719 3.488134 4.334929 3.551039 18 S 3.642952 3.580730 3.232043 3.407665 4.402520 19 O 3.407766 4.687598 4.119737 3.501258 5.373131 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080139 1.799879 0.000000 14 C 2.942547 4.022028 2.699568 0.000000 15 H 4.022976 5.102435 3.723250 1.080500 0.000000 16 H 2.700619 3.722786 2.081115 1.080168 1.801347 17 O 4.296954 4.915030 4.727834 3.873158 4.249246 18 S 3.899066 4.230681 4.551401 4.463599 5.097945 19 O 4.780290 4.864942 5.589298 5.724595 6.384367 16 17 18 19 16 H 0.000000 17 O 4.463700 0.000000 18 S 4.906624 1.409365 0.000000 19 O 6.187016 2.616678 1.410292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577484 0.7769558 0.7589264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0523032354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115043605347E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429181 -0.000069918 0.000422325 2 6 -0.000433252 -0.000053979 0.000410435 3 6 -0.000249554 -0.000062871 0.000260352 4 6 -0.000320931 -0.000082949 0.000317508 5 1 -0.000045644 -0.000004565 0.000043234 6 1 -0.000025959 -0.000008064 0.000025468 7 6 -0.000271380 -0.000037508 0.000246592 8 6 -0.000221762 -0.000044564 0.000228028 9 1 -0.000015334 -0.000006304 0.000016617 10 1 -0.000045010 -0.000000581 0.000046124 11 6 -0.000153004 -0.000036028 0.000175070 12 1 -0.000009923 -0.000003732 0.000012926 13 1 -0.000010850 -0.000001533 0.000012686 14 6 -0.000158536 -0.000001613 0.000124114 15 1 -0.000016916 0.000001059 0.000012152 16 1 0.000000151 -0.000002277 0.000000835 17 8 0.000986126 0.000104269 -0.001021768 18 16 0.001299222 0.000117924 -0.001354339 19 8 0.000121737 0.000193234 0.000021641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354339 RMS 0.000351270 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473365 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.48820 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082569 -1.643111 1.345484 2 6 0 -1.121956 -1.655711 0.488682 3 6 0 -0.089946 0.793546 1.465275 4 6 0 0.444846 -0.381932 1.851434 5 1 0 0.398449 -2.559474 1.683655 6 1 0 1.284268 -0.432301 2.545792 7 6 0 -1.775320 -0.417637 0.026510 8 6 0 -1.232204 0.869679 0.537320 9 1 0 0.292560 1.742404 1.843878 10 1 0 -1.519551 -2.590171 0.089977 11 6 0 -1.735998 2.064221 0.184478 12 1 0 -1.351665 3.003877 0.551539 13 1 0 -2.572094 2.186157 -0.488395 14 6 0 -2.811971 -0.481378 -0.825548 15 1 0 -3.207671 -1.410843 -1.208922 16 1 0 -3.332924 0.386112 -1.203471 17 8 0 0.982861 -0.725535 -1.675654 18 16 0 1.581040 0.366824 -1.016567 19 8 0 2.793291 0.611213 -0.339097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347068 0.000000 3 C 2.439611 2.831543 0.000000 4 C 1.457644 2.436078 1.347913 0.000000 5 H 1.088788 2.134568 3.395433 2.184490 0.000000 6 H 2.185187 3.393868 2.135107 1.090550 2.460248 7 C 2.471211 1.474218 2.525369 2.874154 3.472589 8 C 2.879046 2.528264 1.473652 2.471017 3.966385 9 H 3.442503 3.922320 1.090863 2.129800 4.306163 10 H 2.130290 1.090991 3.922340 3.440626 2.493888 11 C 4.222094 3.782524 2.442241 3.676749 5.308668 12 H 4.882156 4.665670 2.704147 4.047330 5.940998 13 H 4.921803 4.221082 3.452137 4.601283 6.005243 14 C 3.675954 2.441805 3.779248 4.216987 4.573990 15 H 4.042919 2.700376 4.661637 4.874968 4.763450 16 H 4.602143 3.452652 4.219610 4.918728 5.561935 17 O 3.332321 3.159087 3.650199 3.584393 3.871670 18 S 3.519477 3.696297 3.022222 3.174430 4.153667 19 O 4.023725 4.599274 3.406180 3.361541 4.458705 6 7 8 9 10 6 H 0.000000 7 C 3.963341 0.000000 8 C 3.473002 1.487644 0.000000 9 H 2.491086 3.499247 2.189440 0.000000 10 H 4.306835 2.188458 3.500463 5.013094 0.000000 11 C 4.574979 2.487191 1.343591 2.640496 4.660380 12 H 4.767862 3.487390 2.137586 2.442321 5.615567 13 H 5.561847 2.771230 2.140213 3.720572 4.925004 14 C 5.305423 1.343395 2.485644 4.659308 2.637336 15 H 5.935733 2.136441 3.486059 5.613748 2.434687 16 H 6.003768 2.141260 2.770779 4.926459 3.717470 17 O 4.242339 3.255722 3.514040 4.353659 3.585580 18 S 3.662933 3.601187 3.252964 3.425573 4.425147 19 O 3.418868 4.697277 4.127896 3.506940 5.388281 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080131 1.799882 0.000000 14 C 2.942439 4.021923 2.699436 0.000000 15 H 4.022866 5.102326 3.723107 1.080490 0.000000 16 H 2.700486 3.722652 2.080951 1.080165 1.801323 17 O 4.316830 4.931421 4.746076 3.896542 4.271772 18 S 3.914896 4.244262 4.564807 4.478223 5.111639 19 O 4.785376 4.868134 5.593755 5.731435 6.391936 16 17 18 19 16 H 0.000000 17 O 4.481597 0.000000 18 S 4.917555 1.409065 0.000000 19 O 6.190987 2.617430 1.410051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520302 0.7709851 0.7536541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6017397494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116809687490E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390516 -0.000060875 0.000382247 2 6 -0.000382783 -0.000044827 0.000358775 3 6 -0.000240005 -0.000055479 0.000251579 4 6 -0.000305173 -0.000073457 0.000303811 5 1 -0.000041244 -0.000003940 0.000038683 6 1 -0.000025285 -0.000007200 0.000025299 7 6 -0.000246245 -0.000030796 0.000222929 8 6 -0.000208364 -0.000037912 0.000214476 9 1 -0.000015484 -0.000005535 0.000017082 10 1 -0.000038951 -0.000000728 0.000038798 11 6 -0.000148502 -0.000030283 0.000169553 12 1 -0.000010309 -0.000003133 0.000013285 13 1 -0.000010291 -0.000001188 0.000012023 14 6 -0.000150495 0.000000454 0.000119571 15 1 -0.000015543 0.000001089 0.000011200 16 1 -0.000001538 -0.000001623 0.000002262 17 8 0.000906702 0.000073911 -0.000913901 18 16 0.001226837 0.000114055 -0.001281644 19 8 0.000097190 0.000167467 0.000013973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281644 RMS 0.000325938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067805 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.79137 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091904 -1.644539 1.354423 2 6 0 -1.130819 -1.656745 0.497112 3 6 0 -0.095847 0.792179 1.471518 4 6 0 0.437422 -0.383492 1.858846 5 1 0 0.387081 -2.561214 1.694667 6 1 0 1.276785 -0.434286 2.553172 7 6 0 -1.781053 -0.418255 0.031862 8 6 0 -1.237187 0.868775 0.542538 9 1 0 0.287945 1.740948 1.848946 10 1 0 -1.530420 -2.591180 0.100407 11 6 0 -1.739643 2.063562 0.188617 12 1 0 -1.354755 3.003054 0.555517 13 1 0 -2.575096 2.185897 -0.484969 14 6 0 -2.815694 -0.481376 -0.822698 15 1 0 -3.212086 -1.410653 -1.205783 16 1 0 -3.334215 0.386498 -1.203066 17 8 0 0.998957 -0.724549 -1.691928 18 16 0 1.591704 0.367779 -1.028494 19 8 0 2.796003 0.614419 -0.338257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.439534 2.831583 0.000000 4 C 1.457692 2.436159 1.347814 0.000000 5 H 1.088800 2.134530 3.395330 2.184482 0.000000 6 H 2.185183 3.393869 2.135021 1.090505 2.460169 7 C 2.471066 1.474151 2.525407 2.874145 3.472463 8 C 2.878815 2.528167 1.473610 2.470860 3.966166 9 H 3.442436 3.922329 1.090830 2.129716 4.306069 10 H 2.130261 1.090974 3.922380 3.440696 2.493867 11 C 4.221867 3.782396 2.442194 3.676594 5.308455 12 H 4.881922 4.665542 2.704047 4.047129 5.940769 13 H 4.921570 4.220939 3.452095 4.601140 6.005029 14 C 3.675845 2.441761 3.779277 4.216991 4.573906 15 H 4.042882 2.700386 4.661690 4.875029 4.763444 16 H 4.602004 3.452594 4.219597 4.918681 5.561825 17 O 3.364018 3.193248 3.675112 3.611043 3.900866 18 S 3.544327 3.719987 3.045982 3.198985 4.176808 19 O 4.038324 4.612587 3.416091 3.374313 4.474408 6 7 8 9 10 6 H 0.000000 7 C 3.963287 0.000000 8 C 3.472848 1.487624 0.000000 9 H 2.491061 3.499243 2.189387 0.000000 10 H 4.306815 2.188405 3.500393 5.013100 0.000000 11 C 4.574845 2.487107 1.343592 2.640432 4.660276 12 H 4.767697 3.487305 2.137554 2.442198 5.615463 13 H 5.561713 2.771141 2.140230 3.720502 4.924883 14 C 5.305384 1.343405 2.485651 4.659289 2.637295 15 H 5.935739 2.136463 3.486064 5.613748 2.434702 16 H 6.003693 2.141257 2.770785 4.926393 3.717429 17 O 4.264073 3.285380 3.540037 4.372871 3.618635 18 S 3.683859 3.621836 3.274411 3.444567 4.447191 19 O 3.430476 4.706681 4.136075 3.513299 5.402427 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080123 1.799885 0.000000 14 C 2.942338 4.021824 2.699314 0.000000 15 H 4.022762 5.102221 3.722970 1.080480 0.000000 16 H 2.700367 3.722530 2.080808 1.080162 1.801299 17 O 4.337043 4.948332 4.764588 3.919982 4.294177 18 S 3.931274 4.258566 4.578558 4.493170 5.125490 19 O 4.790583 4.871673 5.598193 5.738169 6.399269 16 17 18 19 16 H 0.000000 17 O 4.499977 0.000000 18 S 4.929047 1.408784 0.000000 19 O 6.195111 2.618136 1.409820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464022 0.7650753 0.7483181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1546628245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118438311158E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-08 NDo= 60 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 -0.000353950 -0.000052399 0.000344635 2 6 -0.000336961 -0.000036688 0.000312871 3 6 -0.000233496 -0.000048388 0.000246469 4 6 -0.000290425 -0.000064524 0.000291627 5 1 -0.000036956 -0.000003453 0.000034362 6 1 -0.000024643 -0.000006372 0.000025125 7 6 -0.000223706 -0.000024588 0.000202264 8 6 -0.000196872 -0.000031686 0.000203498 9 1 -0.000015976 -0.000004708 0.000018002 10 1 -0.000033477 -0.000000857 0.000032370 11 6 -0.000143025 -0.000024960 0.000163330 12 1 -0.000010546 -0.000002586 0.000013483 13 1 -0.000009483 -0.000000869 0.000011169 14 6 -0.000141869 0.000002652 0.000114497 15 1 -0.000014123 0.000001133 0.000010179 16 1 -0.000002908 -0.000000982 0.000003402 17 8 0.000834425 0.000046504 -0.000819461 18 16 0.001160202 0.000108077 -0.001214033 19 8 0.000073789 0.000144694 0.000006210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214033 RMS 0.000303197 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814546 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.09453 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101025 -1.645853 1.363134 2 6 0 -1.139246 -1.657652 0.505037 3 6 0 -0.102079 0.790893 1.478173 4 6 0 0.429770 -0.384970 1.866548 5 1 0 0.376110 -2.562819 1.705219 6 1 0 1.268885 -0.436192 2.561076 7 6 0 -1.786690 -0.418778 0.037114 8 6 0 -1.242291 0.867960 0.547910 9 1 0 0.282741 1.739551 1.854732 10 1 0 -1.540434 -2.592019 0.109826 11 6 0 -1.743426 2.062986 0.192920 12 1 0 -1.358157 3.002306 0.559859 13 1 0 -2.578078 2.185720 -0.481572 14 6 0 -2.819474 -0.481305 -0.819746 15 1 0 -3.216407 -1.410388 -1.202713 16 1 0 -3.335861 0.386921 -1.202195 17 8 0 1.015000 -0.723958 -1.707717 18 16 0 1.602539 0.368708 -1.040773 19 8 0 2.798542 0.617472 -0.337447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346986 0.000000 3 C 2.439460 2.831622 0.000000 4 C 1.457737 2.436236 1.347722 0.000000 5 H 1.088810 2.134495 3.395232 2.184475 0.000000 6 H 2.185177 3.393870 2.134938 1.090461 2.460097 7 C 2.470932 1.474091 2.525444 2.874138 3.472346 8 C 2.878598 2.528077 1.473571 2.470714 3.965958 9 H 3.442369 3.922335 1.090796 2.129636 4.305980 10 H 2.130237 1.090956 3.922414 3.440762 2.493847 11 C 4.221654 3.782274 2.442153 3.676452 5.308253 12 H 4.881701 4.665419 2.703956 4.046944 5.940551 13 H 4.921350 4.220799 3.452059 4.601008 6.004823 14 C 3.675745 2.441722 3.779306 4.216995 4.573828 15 H 4.042848 2.700398 4.661741 4.875086 4.763438 16 H 4.601874 3.452541 4.219586 4.918636 5.561722 17 O 3.394926 3.226274 3.700342 3.637688 3.929086 18 S 3.569223 3.743401 3.070676 3.224273 4.199815 19 O 4.052419 4.625164 3.426391 3.387265 4.489422 6 7 8 9 10 6 H 0.000000 7 C 3.963234 0.000000 8 C 3.472701 1.487608 0.000000 9 H 2.491036 3.499238 2.189333 0.000000 10 H 4.306796 2.188357 3.500323 5.013100 0.000000 11 C 4.574721 2.487026 1.343593 2.640375 4.660170 12 H 4.767545 3.487222 2.137522 2.442088 5.615356 13 H 5.561587 2.771054 2.140246 3.720439 4.924759 14 C 5.305344 1.343414 2.485660 4.659268 2.637264 15 H 5.935740 2.136482 3.486070 5.613745 2.434727 16 H 6.003616 2.141254 2.770794 4.926326 3.717397 17 O 4.286007 3.314670 3.566149 4.392735 3.650117 18 S 3.705739 3.642643 3.296396 3.464827 4.468564 19 O 3.442599 4.715768 4.144265 3.520507 5.415496 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080114 1.799888 0.000000 14 C 2.942242 4.021729 2.699196 0.000000 15 H 4.022660 5.102119 3.722836 1.080470 0.000000 16 H 2.700257 3.722416 2.080676 1.080157 1.801275 17 O 4.357567 4.965764 4.783290 3.943420 4.316367 18 S 3.948171 4.273591 4.592581 4.508390 5.139421 19 O 4.795860 4.875524 5.602519 5.744739 6.406287 16 17 18 19 16 H 0.000000 17 O 4.518805 0.000000 18 S 4.941071 1.408522 0.000000 19 O 6.199342 2.618796 1.409600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408508 0.7592309 0.7429382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7113683150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119944551938E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-08 NDo= 60 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 -0.000319777 -0.000044473 0.000309847 2 6 -0.000295241 -0.000029415 0.000271932 3 6 -0.000229130 -0.000041626 0.000243838 4 6 -0.000276870 -0.000056217 0.000280953 5 1 -0.000032863 -0.000003066 0.000030335 6 1 -0.000024074 -0.000005594 0.000024970 7 6 -0.000203330 -0.000018845 0.000184102 8 6 -0.000186818 -0.000025867 0.000194467 9 1 -0.000016691 -0.000003880 0.000019180 10 1 -0.000028498 -0.000000939 0.000026709 11 6 -0.000137025 -0.000020033 0.000156826 12 1 -0.000010688 -0.000002095 0.000013569 13 1 -0.000008503 -0.000000578 0.000010235 14 6 -0.000133100 0.000004878 0.000109295 15 1 -0.000012709 0.000001194 0.000009156 16 1 -0.000004039 -0.000000368 0.000004339 17 8 0.000769248 0.000022111 -0.000737366 18 16 0.001098578 0.000100169 -0.001150890 19 8 0.000051530 0.000124645 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150890 RMS 0.000282808 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699838 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.39769 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109880 -1.647038 1.371574 2 6 0 -1.147196 -1.658424 0.512432 3 6 0 -0.108684 0.789700 1.485302 4 6 0 0.421896 -0.386349 1.874557 5 1 0 0.365625 -2.564273 1.715234 6 1 0 1.260558 -0.438002 2.569529 7 6 0 -1.792214 -0.419199 0.042268 8 6 0 -1.247522 0.867243 0.553456 9 1 0 0.276852 1.738226 1.861361 10 1 0 -1.549535 -2.592688 0.118194 11 6 0 -1.747324 2.062502 0.197368 12 1 0 -1.361855 3.001644 0.564553 13 1 0 -2.580978 2.185636 -0.478270 14 6 0 -2.823285 -0.481157 -0.816707 15 1 0 -3.220587 -1.410039 -1.199751 16 1 0 -3.337851 0.387391 -1.200863 17 8 0 1.030969 -0.723777 -1.723045 18 16 0 1.613521 0.369582 -1.053383 19 8 0 2.800879 0.620372 -0.336676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346952 0.000000 3 C 2.439390 2.831659 0.000000 4 C 1.457777 2.436310 1.347636 0.000000 5 H 1.088819 2.134461 3.395139 2.184468 0.000000 6 H 2.185169 3.393870 2.134859 1.090417 2.460030 7 C 2.470807 1.474036 2.525482 2.874133 3.472236 8 C 2.878394 2.527992 1.473534 2.470577 3.965762 9 H 3.442305 3.922341 1.090761 2.129561 4.305895 10 H 2.130216 1.090939 3.922446 3.440825 2.493829 11 C 4.221453 3.782157 2.442119 3.676322 5.308061 12 H 4.881492 4.665301 2.703870 4.046773 5.940343 13 H 4.921142 4.220666 3.452028 4.600885 6.004628 14 C 3.675652 2.441689 3.779337 4.217000 4.573756 15 H 4.042818 2.700410 4.661792 4.875140 4.763435 16 H 4.601752 3.452493 4.219580 4.918594 5.561625 17 O 3.424999 3.258117 3.725978 3.664364 3.956245 18 S 3.594063 3.766450 3.096354 3.250267 4.222557 19 O 4.065930 4.636938 3.437125 3.400382 4.503639 6 7 8 9 10 6 H 0.000000 7 C 3.963183 0.000000 8 C 3.472561 1.487594 0.000000 9 H 2.491014 3.499231 2.189279 0.000000 10 H 4.306777 2.188312 3.500255 5.013096 0.000000 11 C 4.574606 2.486948 1.343594 2.640325 4.660062 12 H 4.767404 3.487142 2.137490 2.441986 5.615248 13 H 5.561470 2.770970 2.140263 3.720382 4.924634 14 C 5.305302 1.343423 2.485671 4.659245 2.637241 15 H 5.935738 2.136498 3.486077 5.613738 2.434760 16 H 6.003540 2.141251 2.770806 4.926261 3.717372 17 O 4.308197 3.343570 3.592398 4.413402 3.679944 18 S 3.728574 3.663558 3.318910 3.486489 4.489160 19 O 3.455253 4.724490 4.152449 3.528694 5.427408 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080106 1.799892 0.000000 14 C 2.942150 4.021637 2.699081 0.000000 15 H 4.022560 5.102019 3.722702 1.080459 0.000000 16 H 2.700152 3.722307 2.080548 1.080152 1.801251 17 O 4.378384 4.983720 4.802115 3.966811 4.338263 18 S 3.965556 4.289327 4.606803 4.523828 5.153356 19 O 4.801155 4.879654 5.606647 5.751089 6.412918 16 17 18 19 16 H 0.000000 17 O 4.538057 0.000000 18 S 4.953600 1.408278 0.000000 19 O 6.203636 2.619414 1.409391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353653 0.7534579 0.7375349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2722326310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121342182919E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 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 -0.000288125 -0.000037061 0.000277994 2 6 -0.000257204 -0.000022887 0.000235355 3 6 -0.000226158 -0.000035239 0.000242702 4 6 -0.000264531 -0.000048571 0.000271606 5 1 -0.000029019 -0.000002736 0.000026637 6 1 -0.000023604 -0.000004883 0.000024829 7 6 -0.000184790 -0.000013546 0.000168045 8 6 -0.000177830 -0.000020452 0.000186874 9 1 -0.000017542 -0.000003113 0.000020445 10 1 -0.000023941 -0.000000940 0.000021720 11 6 -0.000130813 -0.000015486 0.000150318 12 1 -0.000010770 -0.000001660 0.000013571 13 1 -0.000007410 -0.000000318 0.000009311 14 6 -0.000124507 0.000007067 0.000104227 15 1 -0.000011340 0.000001277 0.000008179 16 1 -0.000004983 0.000000196 0.000005124 17 8 0.000710918 0.000000716 -0.000666403 18 16 0.001041268 0.000090570 -0.001091466 19 8 0.000030382 0.000107064 -0.000009070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091466 RMS 0.000264508 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008708256 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.70085 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118423 -1.648082 1.379712 2 6 0 -1.154627 -1.659055 0.519272 3 6 0 -0.115688 0.788611 1.492950 4 6 0 0.413802 -0.387613 1.882880 5 1 0 0.355698 -2.565563 1.724654 6 1 0 1.251798 -0.439698 2.578555 7 6 0 -1.797608 -0.419510 0.047321 8 6 0 -1.252879 0.866634 0.559188 9 1 0 0.270207 1.736985 1.868922 10 1 0 -1.557665 -2.593183 0.125475 11 6 0 -1.751314 2.062120 0.201943 12 1 0 -1.365837 3.001078 0.569589 13 1 0 -2.583748 2.185651 -0.475111 14 6 0 -2.827107 -0.480924 -0.813590 15 1 0 -3.224589 -1.409598 -1.196919 16 1 0 -3.340177 0.387916 -1.199066 17 8 0 1.046852 -0.724012 -1.737946 18 16 0 1.624619 0.370372 -1.066295 19 8 0 2.802982 0.623124 -0.335953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.439324 2.831697 0.000000 4 C 1.457815 2.436383 1.347556 0.000000 5 H 1.088828 2.134428 3.395051 2.184463 0.000000 6 H 2.185160 3.393871 2.134783 1.090373 2.459968 7 C 2.470692 1.473986 2.525520 2.874131 3.472134 8 C 2.878202 2.527914 1.473500 2.470450 3.965577 9 H 3.442244 3.922346 1.090727 2.129491 4.305815 10 H 2.130198 1.090922 3.922475 3.440885 2.493811 11 C 4.221265 3.782046 2.442088 3.676203 5.307880 12 H 4.881295 4.665188 2.703790 4.046613 5.940148 13 H 4.920946 4.220539 3.452000 4.600773 6.004443 14 C 3.675568 2.441660 3.779370 4.217007 4.573690 15 H 4.042793 2.700423 4.661844 4.875193 4.763434 16 H 4.601640 3.452450 4.219578 4.918557 5.561535 17 O 3.454210 3.288746 3.752095 3.691111 3.982286 18 S 3.618743 3.789038 3.123032 3.276927 4.244911 19 O 4.078786 4.647841 3.448319 3.413648 4.516971 6 7 8 9 10 6 H 0.000000 7 C 3.963134 0.000000 8 C 3.472427 1.487583 0.000000 9 H 2.490994 3.499223 2.189225 0.000000 10 H 4.306760 2.188272 3.500190 5.013091 0.000000 11 C 4.574501 2.486873 1.343595 2.640280 4.659956 12 H 4.767274 3.487064 2.137457 2.441892 5.615140 13 H 5.561362 2.770887 2.140279 3.720329 4.924510 14 C 5.305263 1.343431 2.485684 4.659222 2.637226 15 H 5.935736 2.136512 3.486085 5.613731 2.434797 16 H 6.003466 2.141247 2.770820 4.926197 3.717353 17 O 4.330707 3.372069 3.618804 4.434995 3.708051 18 S 3.752351 3.684521 3.341926 3.509638 4.508869 19 O 3.468447 4.732801 4.160599 3.537953 5.438086 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080096 1.799896 0.000000 14 C 2.942059 4.021546 2.698966 0.000000 15 H 4.022460 5.101919 3.722567 1.080449 0.000000 16 H 2.700051 3.722201 2.080420 1.080147 1.801228 17 O 4.399481 5.002208 4.821011 3.990124 4.359811 18 S 3.983386 4.305759 4.621157 4.539431 5.167222 19 O 4.806418 4.884028 5.610500 5.757166 6.419099 16 17 18 19 16 H 0.000000 17 O 4.557719 0.000000 18 S 4.966603 1.408051 0.000000 19 O 6.207954 2.619991 1.409191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299381 0.7477632 0.7321277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8376938857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122643497591E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 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 -0.000258997 -0.000030103 0.000249044 2 6 -0.000222528 -0.000017006 0.000202645 3 6 -0.000223948 -0.000029282 0.000242242 4 6 -0.000253306 -0.000041615 0.000263260 5 1 -0.000025454 -0.000002418 0.000023275 6 1 -0.000023234 -0.000004249 0.000024669 7 6 -0.000167837 -0.000008686 0.000153767 8 6 -0.000169614 -0.000015439 0.000180296 9 1 -0.000018461 -0.000002467 0.000021662 10 1 -0.000019754 -0.000000815 0.000017340 11 6 -0.000124607 -0.000011307 0.000143977 12 1 -0.000010818 -0.000001288 0.000013505 13 1 -0.000006242 -0.000000090 0.000008460 14 6 -0.000116302 0.000009172 0.000099434 15 1 -0.000010041 0.000001391 0.000007275 16 1 -0.000005775 0.000000690 0.000005806 17 8 0.000659024 -0.000017767 -0.000605296 18 16 0.000987455 0.000079543 -0.001034953 19 8 0.000010440 0.000091735 -0.000016408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034953 RMS 0.000248006 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009807206 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.00401 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126616 -1.648976 1.387523 2 6 0 -1.161506 -1.659537 0.525540 3 6 0 -0.123106 0.787636 1.501139 4 6 0 0.405497 -0.388751 1.891522 5 1 0 0.346384 -2.566679 1.733435 6 1 0 1.242602 -0.441266 2.588170 7 6 0 -1.802853 -0.419705 0.052268 8 6 0 -1.258357 0.866139 0.565109 9 1 0 0.262764 1.735840 1.877467 10 1 0 -1.564777 -2.593501 0.131639 11 6 0 -1.755379 2.061847 0.206634 12 1 0 -1.370091 3.000618 0.574957 13 1 0 -2.586348 2.185774 -0.472129 14 6 0 -2.830923 -0.480600 -0.810399 15 1 0 -3.228385 -1.409061 -1.194235 16 1 0 -3.342835 0.388504 -1.196804 17 8 0 1.062644 -0.724664 -1.752465 18 16 0 1.635800 0.371047 -1.079466 19 8 0 2.804823 0.625735 -0.335285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.439262 2.831735 0.000000 4 C 1.457850 2.436453 1.347482 0.000000 5 H 1.088836 2.134397 3.394969 2.184458 0.000000 6 H 2.185149 3.393871 2.134711 1.090330 2.459911 7 C 2.470584 1.473940 2.525559 2.874131 3.472037 8 C 2.878021 2.527842 1.473468 2.470330 3.965403 9 H 3.442186 3.922351 1.090692 2.129427 4.305742 10 H 2.130183 1.090905 3.922504 3.440944 2.493794 11 C 4.221087 3.781942 2.442063 3.676094 5.307710 12 H 4.881108 4.665083 2.703715 4.046465 5.939963 13 H 4.920762 4.220420 3.451976 4.600671 6.004269 14 C 3.675492 2.441635 3.779405 4.217017 4.573631 15 H 4.042772 2.700436 4.661896 4.875247 4.763434 16 H 4.601536 3.452410 4.219580 4.918524 5.561452 17 O 3.482559 3.318152 3.778755 3.717973 4.007187 18 S 3.643164 3.811068 3.150685 3.304196 4.266760 19 O 4.090931 4.657816 3.459975 3.427042 4.529353 6 7 8 9 10 6 H 0.000000 7 C 3.963087 0.000000 8 C 3.472301 1.487574 0.000000 9 H 2.490978 3.499214 2.189171 0.000000 10 H 4.306743 2.188235 3.500129 5.013085 0.000000 11 C 4.574404 2.486802 1.343597 2.640239 4.659852 12 H 4.767153 3.486989 2.137424 2.441805 5.615034 13 H 5.561261 2.770808 2.140295 3.720280 4.924390 14 C 5.305226 1.343439 2.485698 4.659198 2.637217 15 H 5.935734 2.136524 3.486093 5.613722 2.434838 16 H 6.003397 2.141244 2.770834 4.926134 3.717338 17 O 4.353597 3.400167 3.645387 4.457611 3.734400 18 S 3.777037 3.705462 3.365396 3.534310 4.527584 19 O 3.482185 4.740656 4.168685 3.548333 5.447468 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.080087 1.799900 0.000000 14 C 2.941970 4.021457 2.698851 0.000000 15 H 4.022361 5.101820 3.722430 1.080438 0.000000 16 H 2.699951 3.722095 2.080290 1.080141 1.801206 17 O 4.420856 5.021236 4.839944 4.013342 4.380977 18 S 4.001619 4.322862 4.635583 4.555141 5.180951 19 O 4.811604 4.888610 5.614016 5.762928 6.424779 16 17 18 19 16 H 0.000000 17 O 4.577789 0.000000 18 S 4.980048 1.407841 0.000000 19 O 6.212261 2.620527 1.409002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245660 0.7421543 0.7267346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4082157874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123859156149E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 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 -0.000232287 -0.000023540 0.000222827 2 6 -0.000190979 -0.000011690 0.000173423 3 6 -0.000221969 -0.000023794 0.000241764 4 6 -0.000242997 -0.000035371 0.000255513 5 1 -0.000022181 -0.000002075 0.000020240 6 1 -0.000022955 -0.000003702 0.000024450 7 6 -0.000152293 -0.000004266 0.000141003 8 6 -0.000161927 -0.000010830 0.000174383 9 1 -0.000019397 -0.000001993 0.000022723 10 1 -0.000015898 -0.000000530 0.000013523 11 6 -0.000118539 -0.000007482 0.000137882 12 1 -0.000010841 -0.000000980 0.000013376 13 1 -0.000005039 0.000000108 0.000007732 14 6 -0.000108609 0.000011156 0.000094974 15 1 -0.000008829 0.000001542 0.000006463 16 1 -0.000006430 0.000001093 0.000006406 17 8 0.000613053 -0.000033463 -0.000552757 18 16 0.000936313 0.000067365 -0.000980467 19 8 -0.000008195 0.000078453 -0.000023456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980467 RMS 0.000232997 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010967279 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.30717 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134432 -1.649712 1.394989 2 6 0 -1.167806 -1.659867 0.531222 3 6 0 -0.130937 0.786783 1.509872 4 6 0 0.396992 -0.389755 1.900478 5 1 0 0.337722 -2.567614 1.741553 6 1 0 1.232976 -0.442695 2.598372 7 6 0 -1.807936 -0.419778 0.057104 8 6 0 -1.263946 0.865765 0.571217 9 1 0 0.254504 1.734798 1.887015 10 1 0 -1.570841 -2.593641 0.136676 11 6 0 -1.759502 2.061689 0.211429 12 1 0 -1.374603 3.000268 0.580646 13 1 0 -2.588756 2.186010 -0.469342 14 6 0 -2.834721 -0.480181 -0.807138 15 1 0 -3.231960 -1.408424 -1.191703 16 1 0 -3.345821 0.389158 -1.194073 17 8 0 1.078354 -0.725726 -1.766650 18 16 0 1.647025 0.371579 -1.092849 19 8 0 2.806377 0.628215 -0.334679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.439205 2.831774 0.000000 4 C 1.457883 2.436522 1.347413 0.000000 5 H 1.088843 2.134366 3.394893 2.184454 0.000000 6 H 2.185137 3.393872 2.134644 1.090287 2.459857 7 C 2.470484 1.473898 2.525600 2.874133 3.471947 8 C 2.877851 2.527777 1.473439 2.470219 3.965239 9 H 3.442132 3.922357 1.090658 2.129368 4.305675 10 H 2.130171 1.090890 3.922532 3.441000 2.493777 11 C 4.220920 3.781845 2.442041 3.675994 5.307549 12 H 4.880932 4.664983 2.703643 4.046327 5.939787 13 H 4.920590 4.220307 3.451956 4.600576 6.004105 14 C 3.675422 2.441613 3.779442 4.217029 4.573576 15 H 4.042756 2.700449 4.661950 4.875301 4.763438 16 H 4.601440 3.452375 4.219585 4.918495 5.561375 17 O 3.510066 3.346352 3.806004 3.744991 4.030953 18 S 3.667226 3.832447 3.179261 3.331998 4.288002 19 O 4.102324 4.666822 3.472078 3.440541 4.540740 6 7 8 9 10 6 H 0.000000 7 C 3.963043 0.000000 8 C 3.472181 1.487568 0.000000 9 H 2.490966 3.499205 2.189117 0.000000 10 H 4.306728 2.188202 3.500072 5.013079 0.000000 11 C 4.574315 2.486733 1.343599 2.640202 4.659751 12 H 4.767041 3.486917 2.137391 2.441722 5.614930 13 H 5.561168 2.770732 2.140311 3.720234 4.924274 14 C 5.305191 1.343447 2.485712 4.659174 2.637213 15 H 5.935734 2.136534 3.486100 5.613713 2.434881 16 H 6.003331 2.141240 2.770849 4.926072 3.717329 17 O 4.376920 3.427879 3.672170 4.481314 3.758989 18 S 3.802576 3.726311 3.389260 3.560487 4.545209 19 O 3.496459 4.748018 4.176674 3.559846 5.455509 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080077 1.799905 0.000000 14 C 2.941883 4.021369 2.698736 0.000000 15 H 4.022262 5.101721 3.722293 1.080427 0.000000 16 H 2.699852 3.721991 2.080158 1.080135 1.801185 17 O 4.442511 5.040816 4.858900 4.036472 4.401755 18 S 4.020204 4.340602 4.650028 4.570904 5.194485 19 O 4.816672 4.893368 5.617145 5.768339 6.429922 16 17 18 19 16 H 0.000000 17 O 4.598275 0.000000 18 S 4.993902 1.407648 0.000000 19 O 6.216530 2.621023 1.408823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192499 0.7366384 0.7213710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9842422172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124998090594E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 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 -0.000207845 -0.000017327 0.000199108 2 6 -0.000162367 -0.000006868 0.000147362 3 6 -0.000219785 -0.000018811 0.000240717 4 6 -0.000233341 -0.000029838 0.000247929 5 1 -0.000019199 -0.000001680 0.000017512 6 1 -0.000022741 -0.000003247 0.000024123 7 6 -0.000138016 -0.000000292 0.000129524 8 6 -0.000154581 -0.000006626 0.000168837 9 1 -0.000020297 -0.000001720 0.000023541 10 1 -0.000012350 -0.000000058 0.000010239 11 6 -0.000112686 -0.000004000 0.000132062 12 1 -0.000010849 -0.000000738 0.000013187 13 1 -0.000003825 0.000000278 0.000007146 14 6 -0.000101483 0.000012997 0.000090840 15 1 -0.000007715 0.000001730 0.000005749 16 1 -0.000006956 0.000001388 0.000006945 17 8 0.000572413 -0.000046538 -0.000507536 18 16 0.000887015 0.000054322 -0.000927109 19 8 -0.000025393 0.000067028 -0.000030178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927109 RMS 0.000219174 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012163573 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.61032 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141852 -1.650285 1.402100 2 6 0 -1.173514 -1.660038 0.536318 3 6 0 -0.139170 0.786055 1.519135 4 6 0 0.388303 -0.390617 1.909731 5 1 0 0.329734 -2.568360 1.748998 6 1 0 1.222933 -0.443979 2.609145 7 6 0 -1.812848 -0.419727 0.061826 8 6 0 -1.269637 0.865515 0.577502 9 1 0 0.245433 1.733865 1.897552 10 1 0 -1.575846 -2.593600 0.140592 11 6 0 -1.763674 2.061650 0.216321 12 1 0 -1.379362 3.000034 0.586644 13 1 0 -2.590960 2.186362 -0.466753 14 6 0 -2.838495 -0.479663 -0.803808 15 1 0 -3.235306 -1.407684 -1.189320 16 1 0 -3.349130 0.389881 -1.190876 17 8 0 1.094001 -0.727186 -1.780560 18 16 0 1.658255 0.371941 -1.106384 19 8 0 2.807625 0.630578 -0.334142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.439151 2.831814 0.000000 4 C 1.457915 2.436589 1.347350 0.000000 5 H 1.088850 2.134338 3.394822 2.184452 0.000000 6 H 2.185125 3.393872 2.134580 1.090245 2.459807 7 C 2.470391 1.473860 2.525640 2.874137 3.471863 8 C 2.877691 2.527717 1.473412 2.470115 3.965084 9 H 3.442082 3.922365 1.090625 2.129315 4.305615 10 H 2.130161 1.090875 3.922561 3.441056 2.493761 11 C 4.220762 3.781752 2.442023 3.675902 5.307396 12 H 4.880765 4.664888 2.703575 4.046197 5.939621 13 H 4.920427 4.220202 3.451940 4.600490 6.003949 14 C 3.675360 2.441595 3.779479 4.217042 4.573528 15 H 4.042743 2.700463 4.662004 4.875355 4.763444 16 H 4.601351 3.452344 4.219592 4.918470 5.561304 17 O 3.536774 3.373390 3.833875 3.772206 4.053617 18 S 3.690837 3.853093 3.208672 3.360242 4.308544 19 O 4.112941 4.674836 3.484596 3.454117 4.551112 6 7 8 9 10 6 H 0.000000 7 C 3.963002 0.000000 8 C 3.472067 1.487564 0.000000 9 H 2.490959 3.499195 2.189064 0.000000 10 H 4.306714 2.188172 3.500018 5.013075 0.000000 11 C 4.574233 2.486668 1.343601 2.640169 4.659652 12 H 4.766936 3.486848 2.137357 2.441644 5.614829 13 H 5.561081 2.770660 2.140328 3.720191 4.924161 14 C 5.305160 1.343453 2.485726 4.659148 2.637215 15 H 5.935736 2.136542 3.486108 5.613702 2.434927 16 H 6.003270 2.141236 2.770863 4.926009 3.717325 17 O 4.400721 3.455240 3.699180 4.506146 3.781852 18 S 3.828889 3.746999 3.413449 3.588110 4.561665 19 O 3.511248 4.754860 4.184538 3.572468 5.462189 11 12 13 14 15 11 C 0.000000 12 H 1.079537 0.000000 13 H 1.080068 1.799911 0.000000 14 C 2.941797 4.021283 2.698623 0.000000 15 H 4.022164 5.101623 3.722156 1.080417 0.000000 16 H 2.699756 3.721890 2.080028 1.080128 1.801166 17 O 4.464464 5.060963 4.877888 4.059536 4.422165 18 S 4.039091 4.358937 4.664448 4.586670 5.207771 19 O 4.821592 4.898268 5.619855 5.773378 6.434505 16 17 18 19 16 H 0.000000 17 O 4.619196 0.000000 18 S 5.008129 1.407472 0.000000 19 O 6.220736 2.621480 1.408653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139946 0.7312214 0.7160492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5661525330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126067493607E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 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 -0.000185478 -0.000011431 0.000177620 2 6 -0.000136549 -0.000002485 0.000124194 3 6 -0.000217036 -0.000014342 0.000238659 4 6 -0.000224056 -0.000025009 0.000240103 5 1 -0.000016498 -0.000001220 0.000015062 6 1 -0.000022556 -0.000002883 0.000023644 7 6 -0.000124899 0.000003241 0.000119136 8 6 -0.000147424 -0.000002826 0.000163412 9 1 -0.000021117 -0.000001659 0.000024061 10 1 -0.000009095 0.000000608 0.000007455 11 6 -0.000107079 -0.000000845 0.000126496 12 1 -0.000010840 -0.000000559 0.000012937 13 1 -0.000002635 0.000000422 0.000006714 14 6 -0.000094933 0.000014675 0.000086999 15 1 -0.000006706 0.000001954 0.000005135 16 1 -0.000007351 0.000001565 0.000007428 17 8 0.000536489 -0.000057198 -0.000468472 18 16 0.000838757 0.000040716 -0.000874039 19 8 -0.000040994 0.000057275 -0.000036543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874039 RMS 0.000206247 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013379838 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.91348 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148867 -1.650690 1.408850 2 6 0 -1.178628 -1.660049 0.540835 3 6 0 -0.147785 0.785455 1.528899 4 6 0 0.379448 -0.391337 1.919258 5 1 0 0.322430 -2.568915 1.755770 6 1 0 1.212497 -0.445117 2.620459 7 6 0 -1.817583 -0.419548 0.066434 8 6 0 -1.275419 0.865391 0.583953 9 1 0 0.235576 1.733041 1.909039 10 1 0 -1.579798 -2.593373 0.143411 11 6 0 -1.767886 2.061732 0.221307 12 1 0 -1.384354 2.999919 0.592941 13 1 0 -2.592961 2.186835 -0.464351 14 6 0 -2.842245 -0.479045 -0.800405 15 1 0 -3.238430 -1.406839 -1.187077 16 1 0 -3.352759 0.390676 -1.187219 17 8 0 1.109618 -0.729030 -1.794258 18 16 0 1.669449 0.372109 -1.120011 19 8 0 2.808554 0.632841 -0.333682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.439101 2.831854 0.000000 4 C 1.457945 2.436654 1.347291 0.000000 5 H 1.088858 2.134310 3.394756 2.184451 0.000000 6 H 2.185112 3.393873 2.134520 1.090204 2.459760 7 C 2.470304 1.473825 2.525680 2.874142 3.471784 8 C 2.877540 2.527662 1.473387 2.470018 3.964938 9 H 3.442038 3.922374 1.090593 2.129269 4.305561 10 H 2.130153 1.090860 3.922590 3.441110 2.493747 11 C 4.220611 3.781663 2.442009 3.675817 5.307249 12 H 4.880604 4.664797 2.703511 4.046076 5.939460 13 H 4.920272 4.220101 3.451926 4.600410 6.003798 14 C 3.675302 2.441581 3.779515 4.217057 4.573484 15 H 4.042735 2.700477 4.662056 4.875408 4.763454 16 H 4.601269 3.452316 4.219598 4.918446 5.561239 17 O 3.562744 3.399342 3.862396 3.799656 4.075236 18 S 3.713910 3.872934 3.238814 3.388821 4.328302 19 O 4.122774 4.681853 3.497491 3.467742 4.560467 6 7 8 9 10 6 H 0.000000 7 C 3.962963 0.000000 8 C 3.471960 1.487561 0.000000 9 H 2.490957 3.499185 2.189012 0.000000 10 H 4.306702 2.188145 3.499968 5.013072 0.000000 11 C 4.574156 2.486606 1.343603 2.640140 4.659554 12 H 4.766837 3.486782 2.137324 2.441571 5.614729 13 H 5.561001 2.770591 2.140344 3.720152 4.924049 14 C 5.305129 1.343460 2.485740 4.659120 2.637223 15 H 5.935738 2.136549 3.486115 5.613689 2.434979 16 H 6.003209 2.141232 2.770875 4.925942 3.717326 17 O 4.425033 3.482307 3.726455 4.532125 3.803064 18 S 3.855876 3.767461 3.437887 3.617081 4.576890 19 O 3.526520 4.761172 4.192251 3.586148 5.467514 11 12 13 14 15 11 C 0.000000 12 H 1.079538 0.000000 13 H 1.080058 1.799917 0.000000 14 C 2.941716 4.021200 2.698516 0.000000 15 H 4.022068 5.101527 3.722023 1.080407 0.000000 16 H 2.699666 3.721792 2.079908 1.080122 1.801147 17 O 4.486746 5.081700 4.896939 4.082580 4.442254 18 S 4.058231 4.377819 4.678810 4.602390 5.220769 19 O 4.826340 4.903282 5.622129 5.778032 6.438524 16 17 18 19 16 H 0.000000 17 O 4.640587 0.000000 18 S 5.022692 1.407311 0.000000 19 O 6.224865 2.621900 1.408494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088085 0.7259075 0.7107786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1542254793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127072907232E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 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 -0.000164987 -0.000005840 0.000158079 2 6 -0.000113382 0.000001507 0.000103665 3 6 -0.000213441 -0.000010385 0.000235272 4 6 -0.000214867 -0.000020853 0.000231689 5 1 -0.000014063 -0.000000690 0.000012868 6 1 -0.000022369 -0.000002605 0.000022986 7 6 -0.000112852 0.000006338 0.000109668 8 6 -0.000140346 0.000000563 0.000157907 9 1 -0.000021817 -0.000001800 0.000024249 10 1 -0.000006132 0.000001455 0.000005142 11 6 -0.000101737 0.000002003 0.000121157 12 1 -0.000010807 -0.000000437 0.000012627 13 1 -0.000001499 0.000000545 0.000006426 14 6 -0.000088934 0.000016180 0.000083390 15 1 -0.000005803 0.000002209 0.000004615 16 1 -0.000007621 0.000001619 0.000007860 17 8 0.000504688 -0.000065608 -0.000434473 18 16 0.000790829 0.000026781 -0.000820593 19 8 -0.000054860 0.000049019 -0.000042536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820593 RMS 0.000193956 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014614095 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.21664 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155472 -1.650925 1.415238 2 6 0 -1.183157 -1.659895 0.544786 3 6 0 -0.156755 0.784981 1.539123 4 6 0 0.370450 -0.391912 1.929026 5 1 0 0.315806 -2.569273 1.761878 6 1 0 1.201698 -0.446109 2.632267 7 6 0 -1.822142 -0.419240 0.070930 8 6 0 -1.281281 0.865396 0.590557 9 1 0 0.224972 1.732327 1.921416 10 1 0 -1.582724 -2.592957 0.145176 11 6 0 -1.772138 2.061938 0.226387 12 1 0 -1.389570 2.999923 0.599525 13 1 0 -2.594771 2.187431 -0.462113 14 6 0 -2.845974 -0.478326 -0.796928 15 1 0 -3.241343 -1.405890 -1.184960 16 1 0 -3.356705 0.391541 -1.183108 17 8 0 1.125254 -0.731241 -1.807811 18 16 0 1.680568 0.372059 -1.133664 19 8 0 2.809159 0.635022 -0.333309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.439055 2.831895 0.000000 4 C 1.457973 2.436718 1.347237 0.000000 5 H 1.088865 2.134285 3.394695 2.184450 0.000000 6 H 2.185098 3.393874 2.134465 1.090164 2.459717 7 C 2.470222 1.473793 2.525719 2.874148 3.471710 8 C 2.877397 2.527611 1.473365 2.469927 3.964799 9 H 3.441997 3.922385 1.090562 2.129228 4.305515 10 H 2.130147 1.090847 3.922620 3.441164 2.493733 11 C 4.220465 3.781576 2.441999 3.675737 5.307105 12 H 4.880448 4.664709 2.703451 4.045960 5.939303 13 H 4.920121 4.220002 3.451917 4.600335 6.003651 14 C 3.675250 2.441570 3.779547 4.217069 4.573445 15 H 4.042729 2.700494 4.662105 4.875459 4.763468 16 H 4.601190 3.452292 4.219599 4.918420 5.561178 17 O 3.588052 3.424306 3.891586 3.827378 4.095882 18 S 3.736362 3.891908 3.269564 3.417621 4.347202 19 O 4.131829 4.687887 3.510717 3.481388 4.568821 6 7 8 9 10 6 H 0.000000 7 C 3.962925 0.000000 8 C 3.471859 1.487560 0.000000 9 H 2.490960 3.499174 2.188961 0.000000 10 H 4.306690 2.188122 3.499920 5.013070 0.000000 11 C 4.574085 2.486547 1.343604 2.640116 4.659455 12 H 4.766744 3.486719 2.137291 2.441504 5.614628 13 H 5.560925 2.770527 2.140360 3.720118 4.923936 14 C 5.305097 1.343465 2.485753 4.659086 2.637238 15 H 5.935739 2.136554 3.486121 5.613671 2.435037 16 H 6.003147 2.141228 2.770886 4.925868 3.717335 17 O 4.449880 3.509153 3.754042 4.559255 3.822733 18 S 3.883419 3.787635 3.462495 3.647273 4.590841 19 O 3.542233 4.766952 4.199798 3.600817 5.471511 11 12 13 14 15 11 C 0.000000 12 H 1.079540 0.000000 13 H 1.080048 1.799924 0.000000 14 C 2.941639 4.021121 2.698419 0.000000 15 H 4.021976 5.101434 3.721896 1.080398 0.000000 16 H 2.699584 3.721700 2.079807 1.080116 1.801130 17 O 4.509400 5.103057 4.916109 4.105667 4.462091 18 S 4.077573 4.397199 4.693088 4.618022 5.233444 19 O 4.830903 4.908387 5.623968 5.782302 6.441987 16 17 18 19 16 H 0.000000 17 O 4.662494 0.000000 18 S 5.037553 1.407167 0.000000 19 O 6.228910 2.622283 1.408345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037027 0.7206985 0.7055656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7486237575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128018410550E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 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 -0.000146183 -0.000000558 0.000140228 2 6 -0.000092737 0.000005143 0.000085547 3 6 -0.000208811 -0.000006921 0.000230363 4 6 -0.000205540 -0.000017326 0.000222432 5 1 -0.000011875 -0.000000097 0.000010904 6 1 -0.000022142 -0.000002406 0.000022133 7 6 -0.000101803 0.000009009 0.000100973 8 6 -0.000133276 0.000003549 0.000152182 9 1 -0.000022360 -0.000002121 0.000024098 10 1 -0.000003461 0.000002461 0.000003265 11 6 -0.000096649 0.000004562 0.000115995 12 1 -0.000010747 -0.000000367 0.000012257 13 1 -0.000000449 0.000000649 0.000006271 14 6 -0.000083444 0.000017500 0.000079955 15 1 -0.000005005 0.000002487 0.000004181 16 1 -0.000007766 0.000001553 0.000008238 17 8 0.000476461 -0.000071941 -0.000404551 18 16 0.000742645 0.000012747 -0.000766336 19 8 -0.000066858 0.000042074 -0.000048135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766336 RMS 0.000182092 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015871330 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.51980 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161671 -1.650988 1.421261 2 6 0 -1.187117 -1.659573 0.548194 3 6 0 -0.166049 0.784633 1.549759 4 6 0 0.361332 -0.392345 1.938998 5 1 0 0.309854 -2.569433 1.767335 6 1 0 1.190574 -0.446958 2.644510 7 6 0 -1.826533 -0.418802 0.075316 8 6 0 -1.287217 0.865530 0.597299 9 1 0 0.213668 1.731718 1.934609 10 1 0 -1.584663 -2.592347 0.145938 11 6 0 -1.776431 2.062269 0.231564 12 1 0 -1.395002 3.000049 0.606387 13 1 0 -2.596410 2.188153 -0.460006 14 6 0 -2.849689 -0.477506 -0.793371 15 1 0 -3.244063 -1.404834 -1.182948 16 1 0 -3.360965 0.392477 -1.178552 17 8 0 1.140966 -0.733804 -1.821287 18 16 0 1.691570 0.371771 -1.147276 19 8 0 2.809439 0.637144 -0.333035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.439012 2.831935 0.000000 4 C 1.458000 2.436780 1.347188 0.000000 5 H 1.088872 2.134260 3.394639 2.184451 0.000000 6 H 2.185084 3.393875 2.134413 1.090125 2.459675 7 C 2.470145 1.473764 2.525756 2.874154 3.471640 8 C 2.877261 2.527563 1.473345 2.469843 3.964667 9 H 3.441962 3.922397 1.090534 2.129194 4.305476 10 H 2.130144 1.090835 3.922649 3.441216 2.493721 11 C 4.220321 3.781489 2.441992 3.675662 5.306961 12 H 4.880294 4.664620 2.703395 4.045850 5.939146 13 H 4.919972 4.219902 3.451910 4.600265 6.003502 14 C 3.675200 2.441563 3.779574 4.217078 4.573410 15 H 4.042727 2.700514 4.662149 4.875506 4.763485 16 H 4.601115 3.452272 4.219592 4.918390 5.561121 17 O 3.612785 3.448400 3.921466 3.855408 4.115639 18 S 3.758117 3.909964 3.300788 3.446519 4.365177 19 O 4.140120 4.692966 3.524229 3.495026 4.576200 6 7 8 9 10 6 H 0.000000 7 C 3.962888 0.000000 8 C 3.471764 1.487560 0.000000 9 H 2.490970 3.499160 2.188912 0.000000 10 H 4.306681 2.188102 3.499873 5.013070 0.000000 11 C 4.574019 2.486491 1.343606 2.640098 4.659352 12 H 4.766655 3.486659 2.137258 2.441445 5.614524 13 H 5.560853 2.770468 2.140377 3.720088 4.923818 14 C 5.305062 1.343470 2.485764 4.659045 2.637261 15 H 5.935737 2.136559 3.486126 5.613646 2.435105 16 H 6.003079 2.141224 2.770894 4.925783 3.717351 17 O 4.475276 3.535871 3.781998 4.587531 3.840991 18 S 3.911388 3.807464 3.487193 3.678541 4.603489 19 O 3.558339 4.772211 4.207169 3.616398 5.474227 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.080039 1.799931 0.000000 14 C 2.941570 4.021048 2.698336 0.000000 15 H 4.021889 5.101347 3.721781 1.080388 0.000000 16 H 2.699515 3.721619 2.079736 1.080110 1.801114 17 O 4.532486 5.125075 4.935474 4.128878 4.481768 18 S 4.097074 4.417024 4.707267 4.633526 5.245768 19 O 4.835282 4.913568 5.625385 5.786198 6.444914 16 17 18 19 16 H 0.000000 17 O 4.684977 0.000000 18 S 5.052675 1.407037 0.000000 19 O 6.232868 2.622631 1.408205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986900 0.7155941 0.7004145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3493990093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128906887532E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 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 -0.000128887 0.000004399 0.000123845 2 6 -0.000074486 0.000008453 0.000069621 3 6 -0.000203053 -0.000003930 0.000223870 4 6 -0.000195905 -0.000014363 0.000212184 5 1 -0.000009916 0.000000549 0.000009140 6 1 -0.000021835 -0.000002273 0.000021077 7 6 -0.000091684 0.000011278 0.000092932 8 6 -0.000126175 0.000006139 0.000146142 9 1 -0.000022723 -0.000002592 0.000023613 10 1 -0.000001084 0.000003589 0.000001785 11 6 -0.000091805 0.000006848 0.000110969 12 1 -0.000010657 -0.000000342 0.000011830 13 1 0.000000494 0.000000741 0.000006228 14 6 -0.000078407 0.000018629 0.000076635 15 1 -0.000004308 0.000002777 0.000003822 16 1 -0.000007792 0.000001380 0.000008560 17 8 0.000451293 -0.000076389 -0.000377849 18 16 0.000693774 -0.000001153 -0.000711127 19 8 -0.000076842 0.000036262 -0.000053278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711127 RMS 0.000170504 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017158684 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.82296 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167467 -1.650877 1.426921 2 6 0 -1.190530 -1.659080 0.551082 3 6 0 -0.175635 0.784407 1.560757 4 6 0 0.352122 -0.392638 1.949129 5 1 0 0.304559 -2.569390 1.772152 6 1 0 1.179168 -0.447670 2.657123 7 6 0 -1.830763 -0.418230 0.079598 8 6 0 -1.293221 0.865793 0.604165 9 1 0 0.201717 1.731210 1.948540 10 1 0 -1.585663 -2.591537 0.145756 11 6 0 -1.780771 2.062727 0.236845 12 1 0 -1.400644 3.000296 0.613521 13 1 0 -2.597909 2.189004 -0.457994 14 6 0 -2.853402 -0.476583 -0.789729 15 1 0 -3.246615 -1.403670 -1.181024 16 1 0 -3.365539 0.393484 -1.173560 17 8 0 1.156826 -0.736708 -1.834756 18 16 0 1.702415 0.371227 -1.160781 19 8 0 2.809400 0.639226 -0.332872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346782 0.000000 3 C 2.438972 2.831975 0.000000 4 C 1.458026 2.436840 1.347143 0.000000 5 H 1.088880 2.134238 3.394588 2.184453 0.000000 6 H 2.185070 3.393876 2.134366 1.090086 2.459637 7 C 2.470072 1.473738 2.525790 2.874159 3.471575 8 C 2.877130 2.527517 1.473327 2.469763 3.964540 9 H 3.441932 3.922410 1.090507 2.129166 4.305444 10 H 2.130142 1.090823 3.922678 3.441268 2.493711 11 C 4.220176 3.781398 2.441988 3.675591 5.306814 12 H 4.880139 4.664529 2.703344 4.045743 5.938986 13 H 4.919822 4.219798 3.451907 4.600196 6.003349 14 C 3.675153 2.441560 3.779592 4.217081 4.573379 15 H 4.042727 2.700538 4.662184 4.875547 4.763506 16 H 4.601041 3.452255 4.219573 4.918351 5.561067 17 O 3.637031 3.471754 3.952057 3.883777 4.134595 18 S 3.779096 3.927054 3.332350 3.475388 4.382160 19 O 4.147672 4.697130 3.537986 3.508631 4.582638 6 7 8 9 10 6 H 0.000000 7 C 3.962851 0.000000 8 C 3.471675 1.487561 0.000000 9 H 2.490987 3.499144 2.188865 0.000000 10 H 4.306672 2.188084 3.499827 5.013072 0.000000 11 C 4.573956 2.486438 1.343607 2.640087 4.659242 12 H 4.766572 3.486602 2.137225 2.441396 5.614413 13 H 5.560784 2.770413 2.140393 3.720065 4.923691 14 C 5.305020 1.343475 2.485775 4.658992 2.637295 15 H 5.935728 2.136562 3.486131 5.613611 2.435186 16 H 6.003002 2.141220 2.770900 4.925681 3.717378 17 O 4.501225 3.562565 3.810391 4.616945 3.857987 18 S 3.939641 3.826896 3.511904 3.710731 4.614810 19 O 3.574783 4.776972 4.214365 3.632807 5.475718 11 12 13 14 15 11 C 0.000000 12 H 1.079545 0.000000 13 H 1.080029 1.799939 0.000000 14 C 2.941510 4.020983 2.698273 0.000000 15 H 4.021810 5.101266 3.721680 1.080379 0.000000 16 H 2.699464 3.721551 2.079708 1.080105 1.801100 17 O 4.556078 5.147807 4.955129 4.152310 4.501389 18 S 4.116688 4.437243 4.721336 4.648863 5.257716 19 O 4.839484 4.918820 5.626408 5.789739 6.447333 16 17 18 19 16 H 0.000000 17 O 4.708110 0.000000 18 S 5.068019 1.406922 0.000000 19 O 6.236748 2.622947 1.408074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937850 0.7105918 0.6953281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9565139676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740342800E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.47D-08 NDo= 60 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 -0.000112947 0.000009019 0.000108744 2 6 -0.000058494 0.000011457 0.000055674 3 6 -0.000196152 -0.000001385 0.000215839 4 6 -0.000185857 -0.000011905 0.000200894 5 1 -0.000008167 0.000001234 0.000007555 6 1 -0.000021426 -0.000002198 0.000019832 7 6 -0.000082431 0.000013165 0.000085452 8 6 -0.000119039 0.000008345 0.000139756 9 1 -0.000022893 -0.000003183 0.000022820 10 1 0.000000998 0.000004800 0.000000660 11 6 -0.000087205 0.000008874 0.000106049 12 1 -0.000010530 -0.000000354 0.000011350 13 1 0.000001312 0.000000824 0.000006267 14 6 -0.000073771 0.000019569 0.000073377 15 1 -0.000003705 0.000003071 0.000003529 16 1 -0.000007706 0.000001108 0.000008823 17 8 0.000428756 -0.000079058 -0.000353578 18 16 0.000644014 -0.000014786 -0.000655119 19 8 -0.000084758 0.000031403 -0.000057923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655119 RMS 0.000159104 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 = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018495450 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.12612 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172865 -1.650590 1.432214 2 6 0 -1.193423 -1.658409 0.553472 3 6 0 -0.185481 0.784300 1.572065 4 6 0 0.342847 -0.392791 1.959374 5 1 0 0.299909 -2.569142 1.776341 6 1 0 1.167527 -0.448248 2.670032 7 6 0 -1.834847 -0.417523 0.083783 8 6 0 -1.299290 0.866186 0.611144 9 1 0 0.189173 1.730797 1.963126 10 1 0 -1.585779 -2.590518 0.144690 11 6 0 -1.785171 2.063313 0.242241 12 1 0 -1.406496 3.000666 0.620923 13 1 0 -2.599301 2.189990 -0.456032 14 6 0 -2.857125 -0.475555 -0.785995 15 1 0 -3.249025 -1.402396 -1.179164 16 1 0 -3.370427 0.394559 -1.168142 17 8 0 1.172911 -0.739942 -1.848282 18 16 0 1.713060 0.370409 -1.174111 19 8 0 2.809054 0.641287 -0.332835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.438935 2.832014 0.000000 4 C 1.458051 2.436899 1.347102 0.000000 5 H 1.088888 2.134217 3.394540 2.184456 0.000000 6 H 2.185056 3.393877 2.134324 1.090049 2.459601 7 C 2.470001 1.473713 2.525821 2.874162 3.471513 8 C 2.877004 2.527472 1.473311 2.469689 3.964417 9 H 3.441906 3.922425 1.090483 2.129145 4.305419 10 H 2.130143 1.090812 3.922706 3.441319 2.493704 11 C 4.220028 3.781302 2.441989 3.675521 5.306661 12 H 4.879981 4.664432 2.703299 4.045640 5.938819 13 H 4.919666 4.219688 3.451908 4.600128 6.003186 14 C 3.675107 2.441561 3.779598 4.217075 4.573350 15 H 4.042728 2.700568 4.662210 4.875579 4.763532 16 H 4.600966 3.452243 4.219539 4.918301 5.561014 17 O 3.660881 3.494502 3.983380 3.912514 4.152830 18 S 3.799221 3.943132 3.364111 3.504095 4.398081 19 O 4.154508 4.700422 3.551948 3.522175 4.588168 6 7 8 9 10 6 H 0.000000 7 C 3.962812 0.000000 8 C 3.471591 1.487562 0.000000 9 H 2.491010 3.499124 2.188819 0.000000 10 H 4.306665 2.188070 3.499779 5.013076 0.000000 11 C 4.573897 2.486387 1.343607 2.640084 4.659121 12 H 4.766492 3.486548 2.137192 2.441359 5.614292 13 H 5.560717 2.770363 2.140409 3.720050 4.923550 14 C 5.304969 1.343478 2.485783 4.658926 2.637340 15 H 5.935709 2.136564 3.486135 5.613563 2.435284 16 H 6.002911 2.141215 2.770903 4.925559 3.717416 17 O 4.527723 3.589351 3.839297 4.647486 3.873879 18 S 3.968027 3.845878 3.536549 3.743680 4.624787 19 O 3.591505 4.781262 4.221394 3.649965 5.476052 11 12 13 14 15 11 C 0.000000 12 H 1.079549 0.000000 13 H 1.080019 1.799948 0.000000 14 C 2.941463 4.020927 2.698236 0.000000 15 H 4.021741 5.101194 3.721599 1.080371 0.000000 16 H 2.699436 3.721501 2.079737 1.080100 1.801086 17 O 4.580259 5.171311 4.975183 4.176069 4.521071 18 S 4.136374 4.457805 4.735290 4.663998 5.269264 19 O 4.843529 4.924143 5.627075 5.792951 6.449282 16 17 18 19 16 H 0.000000 17 O 4.731977 0.000000 18 S 5.083548 1.406821 0.000000 19 O 6.240561 2.623231 1.407951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890030 0.7056881 0.6903083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5698789024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130520229460E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098236 0.000013288 0.000094783 2 6 -0.000044617 0.000014171 0.000043508 3 6 -0.000188163 0.000000743 0.000206405 4 6 -0.000175374 -0.000009881 0.000188613 5 1 -0.000006612 0.000001946 0.000006131 6 1 -0.000020898 -0.000002168 0.000018421 7 6 -0.000073992 0.000014689 0.000078454 8 6 -0.000111891 0.000010179 0.000133029 9 1 -0.000022865 -0.000003864 0.000021753 10 1 0.000002790 0.000006056 -0.000000151 11 6 -0.000082834 0.000010656 0.000101209 12 1 -0.000010369 -0.000000397 0.000010827 13 1 0.000001993 0.000000901 0.000006369 14 6 -0.000069480 0.000020322 0.000070147 15 1 -0.000003190 0.000003363 0.000003289 16 1 -0.000007514 0.000000750 0.000009027 17 8 0.000408490 -0.000080005 -0.000331023 18 16 0.000593319 -0.000028077 -0.000598807 19 8 -0.000090558 0.000027326 -0.000061983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598807 RMS 0.000147865 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019888716 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.42929 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177868 -1.650123 1.437133 2 6 0 -1.195821 -1.657556 0.555388 3 6 0 -0.195555 0.784310 1.583629 4 6 0 0.333539 -0.392808 1.969681 5 1 0 0.295893 -2.568683 1.779905 6 1 0 1.155705 -0.448700 2.683157 7 6 0 -1.838798 -0.416678 0.087875 8 6 0 -1.305421 0.866711 0.618223 9 1 0 0.176092 1.730475 1.978286 10 1 0 -1.585064 -2.589281 0.142799 11 6 0 -1.789643 2.064028 0.247763 12 1 0 -1.412559 3.001158 0.628592 13 1 0 -2.600626 2.191112 -0.454074 14 6 0 -2.860874 -0.474423 -0.782162 15 1 0 -3.251318 -1.401010 -1.177350 16 1 0 -3.375632 0.395704 -1.162305 17 8 0 1.189304 -0.743503 -1.861925 18 16 0 1.723459 0.369299 -1.187202 19 8 0 2.808416 0.643346 -0.332938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.438901 2.832053 0.000000 4 C 1.458076 2.436956 1.347064 0.000000 5 H 1.088896 2.134199 3.394496 2.184460 0.000000 6 H 2.185042 3.393878 2.134286 1.090013 2.459567 7 C 2.469933 1.473691 2.525847 2.874162 3.471454 8 C 2.876881 2.527427 1.473297 2.469619 3.964296 9 H 3.441885 3.922441 1.090460 2.129130 4.305400 10 H 2.130145 1.090802 3.922734 3.441370 2.493699 11 C 4.219874 3.781197 2.441994 3.675452 5.306499 12 H 4.879817 4.664328 2.703260 4.045539 5.938642 13 H 4.919503 4.219566 3.451912 4.600060 6.003010 14 C 3.675060 2.441567 3.779591 4.217058 4.573324 15 H 4.042730 2.700604 4.662223 4.875599 4.763561 16 H 4.600889 3.452235 4.219486 4.918235 5.560961 17 O 3.684414 3.516777 4.015456 3.941640 4.170419 18 S 3.818409 3.958151 3.395932 3.532506 4.412868 19 O 4.160655 4.702892 3.566082 3.535632 4.592822 6 7 8 9 10 6 H 0.000000 7 C 3.962771 0.000000 8 C 3.471512 1.487564 0.000000 9 H 2.491041 3.499100 2.188776 0.000000 10 H 4.306660 2.188058 3.499730 5.013080 0.000000 11 C 4.573841 2.486340 1.343607 2.640092 4.658987 12 H 4.766418 3.486497 2.137160 2.441337 5.614157 13 H 5.560652 2.770318 2.140424 3.720044 4.923391 14 C 5.304904 1.343480 2.485790 4.658843 2.637398 15 H 5.935676 2.136567 3.486138 5.613500 2.435402 16 H 6.002800 2.141209 2.770903 4.925411 3.717468 17 O 4.554756 3.616343 3.868795 4.679143 3.888822 18 S 3.996391 3.864357 3.561052 3.777229 4.633402 19 O 3.608441 4.785116 4.228269 3.667797 5.475297 11 12 13 14 15 11 C 0.000000 12 H 1.079553 0.000000 13 H 1.080009 1.799957 0.000000 14 C 2.941431 4.020884 2.698230 0.000000 15 H 4.021683 5.101132 3.721542 1.080363 0.000000 16 H 2.699437 3.721473 2.079835 1.080095 1.801073 17 O 4.605121 5.195657 4.995756 4.200266 4.540934 18 S 4.156094 4.478661 4.749125 4.678892 5.280388 19 O 4.847443 4.929549 5.627432 5.795866 6.450799 16 17 18 19 16 H 0.000000 17 O 4.756670 0.000000 18 S 5.099220 1.406733 0.000000 19 O 6.244328 2.623486 1.407837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843605 0.7008788 0.6853570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1893985148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131247753684E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084653 0.000017199 0.000081862 2 6 -0.000032709 0.000016614 0.000032924 3 6 -0.000179210 0.000002477 0.000195785 4 6 -0.000164493 -0.000008225 0.000175469 5 1 -0.000005233 0.000002677 0.000004848 6 1 -0.000020245 -0.000002172 0.000016878 7 6 -0.000066318 0.000015875 0.000071894 8 6 -0.000104776 0.000011650 0.000126013 9 1 -0.000022648 -0.000004611 0.000020457 10 1 0.000004298 0.000007322 -0.000000695 11 6 -0.000078694 0.000012207 0.000096447 12 1 -0.000010173 -0.000000465 0.000010266 13 1 0.000002531 0.000000973 0.000006503 14 6 -0.000065488 0.000020896 0.000066915 15 1 -0.000002754 0.000003647 0.000003095 16 1 -0.000007223 0.000000316 0.000009172 17 8 0.000390195 -0.000079231 -0.000309549 18 16 0.000541860 -0.000041024 -0.000542911 19 8 -0.000094267 0.000023875 -0.000065374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542911 RMS 0.000136816 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021353063 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.73245 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182478 -1.649471 1.441667 2 6 0 -1.197750 -1.656514 0.556849 3 6 0 -0.205824 0.784435 1.595400 4 6 0 0.324228 -0.392689 1.979998 5 1 0 0.292503 -2.568007 1.782841 6 1 0 1.143757 -0.449028 2.696414 7 6 0 -1.842631 -0.415691 0.091882 8 6 0 -1.311617 0.867369 0.625394 9 1 0 0.162527 1.730237 1.993942 10 1 0 -1.583574 -2.587815 0.140139 11 6 0 -1.794205 2.064877 0.253425 12 1 0 -1.418840 3.001776 0.636530 13 1 0 -2.601927 2.192377 -0.452073 14 6 0 -2.864664 -0.473182 -0.778226 15 1 0 -3.253523 -1.399509 -1.175561 16 1 0 -3.381159 0.396918 -1.156054 17 8 0 1.206090 -0.747387 -1.875735 18 16 0 1.733565 0.367882 -1.199989 19 8 0 2.807506 0.645419 -0.333197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346748 0.000000 3 C 2.438868 2.832091 0.000000 4 C 1.458099 2.437012 1.347030 0.000000 5 H 1.088905 2.134182 3.394455 2.184465 0.000000 6 H 2.185029 3.393879 2.134251 1.089978 2.459536 7 C 2.469867 1.473671 2.525867 2.874159 3.471398 8 C 2.876759 2.527380 1.473285 2.469552 3.964176 9 H 3.441869 3.922457 1.090440 2.129121 4.305387 10 H 2.130149 1.090793 3.922761 3.441420 2.493698 11 C 4.219712 3.781081 2.442004 3.675383 5.306324 12 H 4.879645 4.664214 2.703228 4.045440 5.938451 13 H 4.919328 4.219431 3.451921 4.599991 6.002818 14 C 3.675011 2.441577 3.779567 4.217026 4.573298 15 H 4.042732 2.700647 4.662221 4.875607 4.763594 16 H 4.600807 3.452230 4.219410 4.918150 5.560906 17 O 3.707699 3.538704 4.048303 3.971167 4.187418 18 S 3.836572 3.972061 3.427674 3.560479 4.426440 19 O 4.166133 4.704588 3.580359 3.548972 4.596624 6 7 8 9 10 6 H 0.000000 7 C 3.962727 0.000000 8 C 3.471438 1.487567 0.000000 9 H 2.491079 3.499071 2.188736 0.000000 10 H 4.306656 2.188050 3.499676 5.013086 0.000000 11 C 4.573787 2.486295 1.343606 2.640110 4.658835 12 H 4.766347 3.486448 2.137128 2.441331 5.614007 13 H 5.560588 2.770277 2.140439 3.720049 4.923210 14 C 5.304822 1.343482 2.485795 4.658739 2.637472 15 H 5.935627 2.136568 3.486140 5.613417 2.435543 16 H 6.002666 2.141203 2.770900 4.925233 3.717535 17 O 4.582297 3.643657 3.898965 4.711904 3.902967 18 S 4.024570 3.882279 3.585337 3.811215 4.640636 19 O 3.625522 4.788571 4.235012 3.686233 5.473521 11 12 13 14 15 11 C 0.000000 12 H 1.079559 0.000000 13 H 1.079999 1.799966 0.000000 14 C 2.941416 4.020854 2.698260 0.000000 15 H 4.021639 5.101082 3.721512 1.080356 0.000000 16 H 2.699471 3.721470 2.080015 1.080090 1.801061 17 O 4.630758 5.220915 5.016973 4.225015 4.561101 18 S 4.175807 4.499762 4.762841 4.693504 5.291059 19 O 4.851261 4.935057 5.627537 5.798519 6.451927 16 17 18 19 16 H 0.000000 17 O 4.782282 0.000000 18 S 5.114995 1.406659 0.000000 19 O 6.248073 2.623712 1.407730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798748 0.6961596 0.6804761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8150091916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131924129620E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072108 0.000020747 0.000069915 2 6 -0.000022628 0.000018800 0.000023742 3 6 -0.000169459 0.000003839 0.000184242 4 6 -0.000153316 -0.000006876 0.000161653 5 1 -0.000004023 0.000003419 0.000003694 6 1 -0.000019468 -0.000002204 0.000015242 7 6 -0.000059360 0.000016737 0.000065730 8 6 -0.000097744 0.000012776 0.000118778 9 1 -0.000022255 -0.000005406 0.000018977 10 1 0.000005536 0.000008572 -0.000001012 11 6 -0.000074792 0.000013546 0.000091768 12 1 -0.000009949 -0.000000558 0.000009679 13 1 0.000002926 0.000001044 0.000006657 14 6 -0.000061756 0.000021296 0.000063675 15 1 -0.000002387 0.000003919 0.000002934 16 1 -0.000006842 -0.000000182 0.000009263 17 8 0.000373596 -0.000076696 -0.000288603 18 16 0.000489980 -0.000053708 -0.000488343 19 8 -0.000095951 0.000020936 -0.000067991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489980 RMS 0.000126025 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022909049 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.03561 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186691 -1.648630 1.445800 2 6 0 -1.199234 -1.655274 0.557870 3 6 0 -0.216258 0.784673 1.607327 4 6 0 0.314952 -0.392433 1.990268 5 1 0 0.289740 -2.567105 1.785140 6 1 0 1.131744 -0.449236 2.709715 7 6 0 -1.846361 -0.414558 0.095807 8 6 0 -1.317877 0.868162 0.632645 9 1 0 0.148530 1.730079 2.010015 10 1 0 -1.581362 -2.586110 0.136761 11 6 0 -1.798877 2.065861 0.259244 12 1 0 -1.425348 3.002519 0.644743 13 1 0 -2.603250 2.193789 -0.449979 14 6 0 -2.868510 -0.471830 -0.774179 15 1 0 -3.255665 -1.397887 -1.173783 16 1 0 -3.387012 0.398201 -1.149397 17 8 0 1.223350 -0.751598 -1.889749 18 16 0 1.743331 0.366142 -1.212408 19 8 0 2.806343 0.647517 -0.333628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.438837 2.832127 0.000000 4 C 1.458122 2.437066 1.347000 0.000000 5 H 1.088914 2.134167 3.394417 2.184470 0.000000 6 H 2.185017 3.393880 2.134222 1.089945 2.459508 7 C 2.469801 1.473652 2.525882 2.874151 3.471344 8 C 2.876638 2.527331 1.473275 2.469488 3.964056 9 H 3.441858 3.922475 1.090422 2.129118 4.305380 10 H 2.130155 1.090784 3.922786 3.441470 2.493700 11 C 4.219538 3.780952 2.442018 3.675314 5.306134 12 H 4.879463 4.664088 2.703203 4.045341 5.938245 13 H 4.919138 4.219278 3.451933 4.599919 6.002604 14 C 3.674958 2.441593 3.779524 4.216977 4.573274 15 H 4.042732 2.700699 4.662202 4.875598 4.763632 16 H 4.600720 3.452231 4.219308 4.918042 5.560850 17 O 3.730786 3.560391 4.081928 4.001090 4.203867 18 S 3.853617 3.984808 3.459200 3.587874 4.438712 19 O 4.170960 4.705557 3.594751 3.562165 4.599594 6 7 8 9 10 6 H 0.000000 7 C 3.962679 0.000000 8 C 3.471369 1.487569 0.000000 9 H 2.491124 3.499035 2.188698 0.000000 10 H 4.306654 2.188045 3.499618 5.013093 0.000000 11 C 4.573736 2.486251 1.343604 2.640141 4.658664 12 H 4.766282 3.486402 2.137095 2.441345 5.613837 13 H 5.560524 2.770242 2.140454 3.720066 4.923002 14 C 5.304720 1.343482 2.485798 4.658612 2.637563 15 H 5.935558 2.136570 3.486141 5.613313 2.435711 16 H 6.002504 2.141195 2.770894 4.925022 3.717618 17 O 4.610302 3.671396 3.929877 4.745747 3.916451 18 S 4.052398 3.899590 3.609327 3.845481 4.646465 19 O 3.642675 4.791667 4.241646 3.705209 5.470793 11 12 13 14 15 11 C 0.000000 12 H 1.079566 0.000000 13 H 1.079990 1.799976 0.000000 14 C 2.941420 4.020840 2.698331 0.000000 15 H 4.021610 5.101046 3.721515 1.080349 0.000000 16 H 2.699542 3.721497 2.080289 1.080087 1.801050 17 O 4.657263 5.247156 5.038959 4.250421 4.581688 18 S 4.195479 4.521065 4.776438 4.707793 5.301249 19 O 4.855024 4.940694 5.627450 5.800946 6.452711 16 17 18 19 16 H 0.000000 17 O 4.808908 0.000000 18 S 5.130830 1.406596 0.000000 19 O 6.251823 2.623910 1.407630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755646 0.6915269 0.6756683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4467294719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132550765803E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060553 0.000023932 0.000058921 2 6 -0.000014224 0.000020743 0.000015783 3 6 -0.000159082 0.000004840 0.000172068 4 6 -0.000141978 -0.000005770 0.000147391 5 1 -0.000002966 0.000004169 0.000002654 6 1 -0.000018576 -0.000002251 0.000013556 7 6 -0.000053070 0.000017293 0.000059934 8 6 -0.000090887 0.000013569 0.000111427 9 1 -0.000021714 -0.000006228 0.000017368 10 1 0.000006521 0.000009782 -0.000001146 11 6 -0.000071120 0.000014673 0.000087184 12 1 -0.000009710 -0.000000670 0.000009081 13 1 0.000003181 0.000001114 0.000006798 14 6 -0.000058249 0.000021538 0.000060426 15 1 -0.000002075 0.000004179 0.000002795 16 1 -0.000006387 -0.000000740 0.000009313 17 8 0.000358450 -0.000072314 -0.000267682 18 16 0.000438213 -0.000066230 -0.000436109 19 8 -0.000095775 0.000018372 -0.000069762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438213 RMS 0.000115596 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 = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024606334 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.33877 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190501 -1.647592 1.449510 2 6 0 -1.200294 -1.653829 0.558463 3 6 0 -0.226825 0.785024 1.619358 4 6 0 0.305748 -0.392041 2.000433 5 1 0 0.287606 -2.565969 1.786783 6 1 0 1.119732 -0.449326 2.722968 7 6 0 -1.850002 -0.413274 0.099654 8 6 0 -1.324206 0.869093 0.639969 9 1 0 0.134153 1.729995 2.026433 10 1 0 -1.578478 -2.584153 0.132707 11 6 0 -1.803683 2.066983 0.265235 12 1 0 -1.432097 3.003391 0.653238 13 1 0 -2.604646 2.195353 -0.447743 14 6 0 -2.872427 -0.470365 -0.770019 15 1 0 -3.257768 -1.396141 -1.172001 16 1 0 -3.393198 0.399553 -1.142337 17 8 0 1.241157 -0.756136 -1.903988 18 16 0 1.752708 0.364065 -1.224402 19 8 0 2.804953 0.649651 -0.334242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346732 0.000000 3 C 2.438808 2.832162 0.000000 4 C 1.458145 2.437119 1.346972 0.000000 5 H 1.088925 2.134155 3.394382 2.184478 0.000000 6 H 2.185005 3.393882 2.134196 1.089912 2.459483 7 C 2.469736 1.473636 2.525890 2.874138 3.471292 8 C 2.876517 2.527278 1.473267 2.469427 3.963935 9 H 3.441851 3.922493 1.090407 2.129121 4.305380 10 H 2.130163 1.090776 3.922811 3.441520 2.493706 11 C 4.219352 3.780808 2.442038 3.675243 5.305926 12 H 4.879267 4.663948 2.703187 4.045243 5.938019 13 H 4.918931 4.219106 3.451950 4.599843 6.002367 14 C 3.674901 2.441614 3.779461 4.216910 4.573249 15 H 4.042731 2.700760 4.662165 4.875572 4.763673 16 H 4.600624 3.452235 4.219178 4.917908 5.560790 17 O 3.753703 3.581927 4.116323 4.031385 4.219781 18 S 3.869448 3.996339 3.490377 3.614547 4.449591 19 O 4.175146 4.705842 3.609232 3.575172 4.601739 6 7 8 9 10 6 H 0.000000 7 C 3.962625 0.000000 8 C 3.471303 1.487571 0.000000 9 H 2.491178 3.498993 2.188663 0.000000 10 H 4.306655 2.188043 3.499554 5.013100 0.000000 11 C 4.573687 2.486210 1.343601 2.640187 4.658470 12 H 4.766221 3.486359 2.137064 2.441381 5.613646 13 H 5.560460 2.770210 2.140469 3.720097 4.922765 14 C 5.304595 1.343482 2.485800 4.658460 2.637673 15 H 5.935465 2.136572 3.486142 5.613184 2.435908 16 H 6.002309 2.141188 2.770886 4.924773 3.717721 17 O 4.638707 3.699649 3.961587 4.780640 3.929391 18 S 4.079705 3.916236 3.632951 3.879873 4.650864 19 O 3.659816 4.794443 4.248199 3.724661 5.467175 11 12 13 14 15 11 C 0.000000 12 H 1.079574 0.000000 13 H 1.079980 1.799987 0.000000 14 C 2.941445 4.020844 2.698447 0.000000 15 H 4.021597 5.101025 3.721552 1.080343 0.000000 16 H 2.699656 3.721555 2.080666 1.080084 1.801039 17 O 4.684718 5.274442 5.061831 4.276579 4.602797 18 S 4.215076 4.542528 4.789922 4.721717 5.310927 19 O 4.858778 4.946494 5.627240 5.803187 6.453193 16 17 18 19 16 H 0.000000 17 O 4.836628 0.000000 18 S 5.146683 1.406546 0.000000 19 O 6.255609 2.624081 1.407538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714494 0.6869784 0.6709371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0846931904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133129375906E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049935 0.000026756 0.000048838 2 6 -0.000007343 0.000022461 0.000008892 3 6 -0.000148304 0.000005488 0.000159561 4 6 -0.000130645 -0.000004846 0.000132937 5 1 -0.000002059 0.000004926 0.000001723 6 1 -0.000017582 -0.000002309 0.000011863 7 6 -0.000047410 0.000017564 0.000054496 8 6 -0.000084242 0.000014046 0.000104044 9 1 -0.000021039 -0.000007073 0.000015673 10 1 0.000007269 0.000010931 -0.000001134 11 6 -0.000067713 0.000015610 0.000082738 12 1 -0.000009447 -0.000000803 0.000008472 13 1 0.000003298 0.000001184 0.000006926 14 6 -0.000054942 0.000021629 0.000057178 15 1 -0.000001821 0.000004425 0.000002679 16 1 -0.000005851 -0.000001349 0.000009318 17 8 0.000344520 -0.000066021 -0.000246416 18 16 0.000387198 -0.000078757 -0.000387141 19 8 -0.000093952 0.000016137 -0.000070648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387198 RMS 0.000105646 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026530261 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.64192 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193900 -1.646350 1.452771 2 6 0 -1.200950 -1.652170 0.558633 3 6 0 -0.237492 0.785486 1.631442 4 6 0 0.296657 -0.391510 2.010430 5 1 0 0.286108 -2.564590 1.787747 6 1 0 1.107790 -0.449300 2.736078 7 6 0 -1.853569 -0.411835 0.103423 8 6 0 -1.330605 0.870164 0.647354 9 1 0 0.119450 1.729981 2.043120 10 1 0 -1.574970 -2.581930 0.128018 11 6 0 -1.808646 2.068246 0.271417 12 1 0 -1.439104 3.004390 0.662024 13 1 0 -2.606168 2.197073 -0.445312 14 6 0 -2.876430 -0.468783 -0.765743 15 1 0 -3.259857 -1.394268 -1.170204 16 1 0 -3.399723 0.400974 -1.134881 17 8 0 1.259573 -0.761004 -1.918456 18 16 0 1.761653 0.361635 -1.235915 19 8 0 2.803360 0.651831 -0.335050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346725 0.000000 3 C 2.438781 2.832197 0.000000 4 C 1.458168 2.437171 1.346947 0.000000 5 H 1.088936 2.134145 3.394348 2.184486 0.000000 6 H 2.184995 3.393883 2.134174 1.089881 2.459461 7 C 2.469670 1.473621 2.525891 2.874119 3.471242 8 C 2.876394 2.527222 1.473260 2.469368 3.963811 9 H 3.441848 3.922512 1.090393 2.129130 4.305385 10 H 2.130174 1.090769 3.922834 3.441571 2.493715 11 C 4.219151 3.780646 2.442062 3.675169 5.305698 12 H 4.879057 4.663792 2.703179 4.045145 5.937773 13 H 4.918705 4.218911 3.451972 4.599763 6.002104 14 C 3.674839 2.441641 3.779376 4.216822 4.573223 15 H 4.042727 2.700832 4.662107 4.875526 4.763717 16 H 4.600520 3.452244 4.219016 4.917747 5.560726 17 O 3.776452 3.603376 4.151459 4.062004 4.235150 18 S 3.883970 4.006598 3.521075 3.640356 4.458986 19 O 4.178696 4.705484 3.623773 3.587951 4.603062 6 7 8 9 10 6 H 0.000000 7 C 3.962565 0.000000 8 C 3.471242 1.487574 0.000000 9 H 2.491239 3.498944 2.188631 0.000000 10 H 4.306657 2.188044 3.499483 5.013109 0.000000 11 C 4.573641 2.486171 1.343597 2.640248 4.658252 12 H 4.766166 3.486318 2.137032 2.441441 5.613430 13 H 5.560396 2.770183 2.140482 3.720142 4.922494 14 C 5.304445 1.343480 2.485799 4.658280 2.637802 15 H 5.935347 2.136574 3.486142 5.613030 2.436137 16 H 6.002079 2.141179 2.770875 4.924483 3.717842 17 O 4.667427 3.728480 3.994135 4.816531 3.941885 18 S 4.106321 3.932163 3.656141 3.914240 4.653810 19 O 3.676856 4.796939 4.254698 3.744526 5.462730 11 12 13 14 15 11 C 0.000000 12 H 1.079584 0.000000 13 H 1.079971 1.799998 0.000000 14 C 2.941493 4.020865 2.698612 0.000000 15 H 4.021603 5.101019 3.721627 1.080337 0.000000 16 H 2.699814 3.721649 2.081155 1.080081 1.801029 17 O 4.713191 5.302822 5.085698 4.303564 4.624516 18 S 4.234573 4.564117 4.803305 4.735237 5.320064 19 O 4.862574 4.952493 5.626981 5.805281 6.453418 16 17 18 19 16 H 0.000000 17 O 4.865513 0.000000 18 S 5.162514 1.406508 0.000000 19 O 6.259464 2.624225 1.407453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675501 0.6825126 0.6662864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7291553096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133662014712E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040241 0.000029224 0.000039689 2 6 -0.000001848 0.000023964 0.000002924 3 6 -0.000137288 0.000005798 0.000146997 4 6 -0.000119481 -0.000004055 0.000118537 5 1 -0.000001293 0.000005689 0.000000886 6 1 -0.000016505 -0.000002369 0.000010206 7 6 -0.000042335 0.000017567 0.000049401 8 6 -0.000077904 0.000014222 0.000096736 9 1 -0.000020257 -0.000007919 0.000013939 10 1 0.000007807 0.000012005 -0.000001021 11 6 -0.000064559 0.000016352 0.000078454 12 1 -0.000009184 -0.000000953 0.000007881 13 1 0.000003287 0.000001258 0.000007005 14 6 -0.000051813 0.000021587 0.000053947 15 1 -0.000001604 0.000004657 0.000002574 16 1 -0.000005255 -0.000002008 0.000009296 17 8 0.000331553 -0.000057780 -0.000224507 18 16 0.000337677 -0.000091378 -0.000342307 19 8 -0.000090756 0.000014139 -0.000070637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342307 RMS 0.000096298 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028836112 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.94507 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196875 -1.644899 1.455555 2 6 0 -1.201221 -1.650289 0.558386 3 6 0 -0.248225 0.786059 1.643529 4 6 0 0.287722 -0.390839 2.020196 5 1 0 0.285257 -2.562958 1.788003 6 1 0 1.095991 -0.449158 2.748946 7 6 0 -1.857074 -0.410237 0.107112 8 6 0 -1.337079 0.871376 0.654792 9 1 0 0.104475 1.730032 2.060003 10 1 0 -1.570885 -2.579432 0.122725 11 6 0 -1.813796 2.069651 0.277810 12 1 0 -1.446389 3.005518 0.671115 13 1 0 -2.607874 2.198951 -0.442634 14 6 0 -2.880533 -0.467084 -0.761351 15 1 0 -3.261951 -1.392264 -1.168388 16 1 0 -3.406591 0.402461 -1.127036 17 8 0 1.278639 -0.766201 -1.933131 18 16 0 1.770127 0.358841 -1.246902 19 8 0 2.801588 0.654061 -0.336057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.438755 2.832230 0.000000 4 C 1.458191 2.437222 1.346924 0.000000 5 H 1.088947 2.134137 3.394317 2.184495 0.000000 6 H 2.184985 3.393884 2.134156 1.089851 2.459441 7 C 2.469605 1.473608 2.525885 2.874094 3.471194 8 C 2.876269 2.527162 1.473256 2.469311 3.963684 9 H 3.441849 3.922532 1.090382 2.129145 4.305395 10 H 2.130186 1.090761 3.922857 3.441621 2.493729 11 C 4.218933 3.780466 2.442092 3.675092 5.305448 12 H 4.878832 4.663619 2.703181 4.045047 5.937504 13 H 4.918457 4.218692 3.451998 4.599677 6.001811 14 C 3.674771 2.441674 3.779268 4.216712 4.573196 15 H 4.042720 2.700913 4.662029 4.875458 4.763765 16 H 4.600406 3.452258 4.218822 4.917555 5.560657 17 O 3.799005 3.624772 4.187281 4.092873 4.249938 18 S 3.897094 4.015541 3.551175 3.665170 4.466810 19 O 4.181611 4.704523 3.638343 3.600454 4.603560 6 7 8 9 10 6 H 0.000000 7 C 3.962498 0.000000 8 C 3.471184 1.487576 0.000000 9 H 2.491308 3.498886 2.188603 0.000000 10 H 4.306662 2.188048 3.499406 5.013118 0.000000 11 C 4.573595 2.486132 1.343591 2.640325 4.658007 12 H 4.766116 3.486279 2.137001 2.441527 5.613189 13 H 5.560331 2.770160 2.140496 3.720204 4.922187 14 C 5.304267 1.343476 2.485797 4.658071 2.637951 15 H 5.935201 2.136576 3.486142 5.612847 2.436399 16 H 6.001811 2.141169 2.770862 4.924149 3.717984 17 O 4.696352 3.757925 4.027529 4.853345 3.954002 18 S 4.132084 3.947331 3.678839 3.948440 4.655286 19 O 3.693697 4.799194 4.261170 3.764736 5.457516 11 12 13 14 15 11 C 0.000000 12 H 1.079594 0.000000 13 H 1.079962 1.800009 0.000000 14 C 2.941565 4.020906 2.698827 0.000000 15 H 4.021628 5.101031 3.721742 1.080332 0.000000 16 H 2.700020 3.721780 2.081762 1.080079 1.801019 17 O 4.742728 5.332329 5.110646 4.331426 4.646907 18 S 4.253953 4.585810 4.816611 4.748320 5.328634 19 O 4.866467 4.958735 5.626751 5.807266 6.453427 16 17 18 19 16 H 0.000000 17 O 4.895605 0.000000 18 S 5.178289 1.406482 0.000000 19 O 6.263421 2.624340 1.407375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638883 0.6781295 0.6617207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3805061970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134151046597E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031432 0.000031337 0.000031442 2 6 0.000002404 0.000025280 -0.000002240 3 6 -0.000126236 0.000005765 0.000134629 4 6 -0.000108646 -0.000003336 0.000104411 5 1 -0.000000665 0.000006455 0.000000140 6 1 -0.000015360 -0.000002424 0.000008621 7 6 -0.000037809 0.000017311 0.000044647 8 6 -0.000071911 0.000014118 0.000089587 9 1 -0.000019389 -0.000008760 0.000012211 10 1 0.000008145 0.000012991 -0.000000827 11 6 -0.000061681 0.000016915 0.000074376 12 1 -0.000008915 -0.000001124 0.000007299 13 1 0.000003152 0.000001334 0.000007041 14 6 -0.000048836 0.000021421 0.000050746 15 1 -0.000001425 0.000004876 0.000002478 16 1 -0.000004598 -0.000002707 0.000009248 17 8 0.000319269 -0.000047637 -0.000201796 18 16 0.000290478 -0.000104167 -0.000302197 19 8 -0.000086545 0.000012353 -0.000069816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319269 RMS 0.000087671 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031777202 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.24822 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199417 -1.643230 1.457829 2 6 0 -1.201125 -1.648178 0.557722 3 6 0 -0.258988 0.786739 1.655566 4 6 0 0.278989 -0.390028 2.029666 5 1 0 0.285064 -2.561063 1.787519 6 1 0 1.084411 -0.448901 2.761473 7 6 0 -1.860531 -0.408477 0.110720 8 6 0 -1.343631 0.872730 0.662273 9 1 0 0.089285 1.730140 2.077007 10 1 0 -1.566269 -2.576648 0.116860 11 6 0 -1.819165 2.071197 0.284435 12 1 0 -1.453978 3.006771 0.680526 13 1 0 -2.609828 2.200990 -0.439654 14 6 0 -2.884746 -0.465265 -0.756848 15 1 0 -3.264067 -1.390126 -1.166548 16 1 0 -3.413807 0.404013 -1.118812 17 8 0 1.298378 -0.771725 -1.947970 18 16 0 1.778103 0.355671 -1.257328 19 8 0 2.799662 0.656349 -0.337265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.438729 2.832262 0.000000 4 C 1.458213 2.437273 1.346904 0.000000 5 H 1.088960 2.134132 3.394287 2.184506 0.000000 6 H 2.184977 3.393886 2.134142 1.089823 2.459425 7 C 2.469538 1.473596 2.525872 2.874063 3.471146 8 C 2.876142 2.527096 1.473253 2.469254 3.963554 9 H 3.441854 3.922552 1.090372 2.129165 4.305410 10 H 2.130200 1.090755 3.922878 3.441672 2.493748 11 C 4.218698 3.780266 2.442127 3.675012 5.305175 12 H 4.878590 4.663429 2.703192 4.044947 5.937212 13 H 4.918187 4.218448 3.452029 4.599585 6.001488 14 C 3.674696 2.441712 3.779135 4.216579 4.573168 15 H 4.042709 2.701005 4.661928 4.875370 4.763815 16 H 4.600281 3.452277 4.218594 4.917332 5.560583 17 O 3.821306 3.646118 4.223704 4.123886 4.264084 18 S 3.908743 4.023135 3.580574 3.688867 4.472985 19 O 4.183886 4.702993 3.652906 3.612625 4.603222 6 7 8 9 10 6 H 0.000000 7 C 3.962425 0.000000 8 C 3.471129 1.487578 0.000000 9 H 2.491384 3.498821 2.188578 0.000000 10 H 4.306668 2.188057 3.499321 5.013128 0.000000 11 C 4.573551 2.486096 1.343584 2.640420 4.657735 12 H 4.766071 3.486242 2.136970 2.441640 5.612922 13 H 5.560265 2.770141 2.140508 3.720282 4.921844 14 C 5.304061 1.343472 2.485794 4.657832 2.638121 15 H 5.935025 2.136578 3.486141 5.612636 2.436696 16 H 6.001503 2.141158 2.770846 4.923771 3.718147 17 O 4.725342 3.787989 4.061751 4.890979 3.965787 18 S 4.156838 3.961708 3.701005 3.982343 4.655288 19 O 3.710235 4.801244 4.267643 3.785219 5.451591 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800021 0.000000 14 C 2.941662 4.020967 2.699094 0.000000 15 H 4.021673 5.101060 3.721898 1.080327 0.000000 16 H 2.700276 3.721948 2.082490 1.080077 1.801009 17 O 4.773355 5.362975 5.136744 4.360185 4.670005 18 S 4.273219 4.607598 4.829879 4.760943 5.336621 19 O 4.870510 4.965263 5.626632 5.809179 6.453261 16 17 18 19 16 H 0.000000 17 O 4.926921 0.000000 18 S 5.193982 1.406466 0.000000 19 O 6.267510 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604858 0.6738296 0.6572439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0392420664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_IRC_pm6.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134599064674E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023499 0.000033101 0.000024103 2 6 0.000005538 0.000026418 -0.000006704 3 6 -0.000115277 0.000005400 0.000122660 4 6 -0.000098276 -0.000002645 0.000090760 5 1 -0.000000172 0.000007225 -0.000000524 6 1 -0.000014166 -0.000002464 0.000007139 7 6 -0.000033782 0.000016823 0.000040217 8 6 -0.000066322 0.000013758 0.000082666 9 1 -0.000018452 -0.000009579 0.000010523 10 1 0.000008309 0.000013875 -0.000000590 11 6 -0.000059069 0.000017293 0.000070536 12 1 -0.000008650 -0.000001313 0.000006746 13 1 0.000002897 0.000001412 0.000007017 14 6 -0.000045999 0.000021142 0.000047600 15 1 -0.000001273 0.000005084 0.000002384 16 1 -0.000003893 -0.000003442 0.000009184 17 8 0.000307350 -0.000035827 -0.000178295 18 16 0.000246416 -0.000116982 -0.000267107 19 8 -0.000081680 0.000010723 -0.000068316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307350 RMS 0.000079858 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035659110 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.55136 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55136 2 -0.01986 -14.24822 3 -0.01981 -13.94507 4 -0.01975 -13.64192 5 -0.01970 -13.33877 6 -0.01963 -13.03561 7 -0.01957 -12.73245 8 -0.01949 -12.42929 9 -0.01941 -12.12612 10 -0.01933 -11.82296 11 -0.01924 -11.51980 12 -0.01915 -11.21664 13 -0.01905 -10.91348 14 -0.01894 -10.61032 15 -0.01883 -10.30717 16 -0.01871 -10.00401 17 -0.01857 -9.70085 18 -0.01844 -9.39769 19 -0.01828 -9.09453 20 -0.01812 -8.79137 21 -0.01795 -8.48820 22 -0.01775 -8.18503 23 -0.01754 -7.88186 24 -0.01732 -7.57868 25 -0.01707 -7.27551 26 -0.01680 -6.97235 27 -0.01650 -6.66919 28 -0.01618 -6.36603 29 -0.01582 -6.06288 30 -0.01543 -5.75973 31 -0.01501 -5.45658 32 -0.01455 -5.15344 33 -0.01404 -4.85029 34 -0.01349 -4.54714 35 -0.01288 -4.24398 36 -0.01222 -3.94081 37 -0.01150 -3.63764 38 -0.01071 -3.33447 39 -0.00984 -3.03129 40 -0.00891 -2.72811 41 -0.00791 -2.42494 42 -0.00683 -2.12177 43 -0.00569 -1.81861 44 -0.00450 -1.51546 45 -0.00330 -1.21233 46 -0.00213 -0.90922 47 -0.00109 -0.60613 48 -0.00031 -0.30307 49 0.00000 0.00000 50 -0.00040 0.30313 51 -0.00176 0.60623 52 -0.00421 0.90937 53 -0.00770 1.21252 54 -0.01201 1.51567 55 -0.01677 1.81881 56 -0.02154 2.12187 57 -0.02595 2.42477 58 -0.02968 2.72729 59 -0.03264 3.02935 60 -0.03489 3.33132 61 -0.03653 3.63301 62 -0.03770 3.93416 63 -0.03853 4.23573 64 -0.03914 4.53774 65 -0.03957 4.83955 66 -0.03989 5.14118 67 -0.04012 5.44300 68 -0.04028 5.74526 69 -0.04040 6.04790 70 -0.04048 6.35047 71 -0.04052 6.64929 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199417 -1.643230 1.457829 2 6 0 -1.201125 -1.648178 0.557722 3 6 0 -0.258988 0.786739 1.655566 4 6 0 0.278989 -0.390028 2.029666 5 1 0 0.285064 -2.561063 1.787519 6 1 0 1.084411 -0.448901 2.761473 7 6 0 -1.860531 -0.408477 0.110720 8 6 0 -1.343631 0.872730 0.662273 9 1 0 0.089285 1.730140 2.077007 10 1 0 -1.566269 -2.576648 0.116860 11 6 0 -1.819165 2.071197 0.284435 12 1 0 -1.453978 3.006771 0.680526 13 1 0 -2.609828 2.200990 -0.439654 14 6 0 -2.884746 -0.465265 -0.756848 15 1 0 -3.264067 -1.390126 -1.166548 16 1 0 -3.413807 0.404013 -1.118812 17 8 0 1.298378 -0.771725 -1.947970 18 16 0 1.778103 0.355671 -1.257328 19 8 0 2.799662 0.656349 -0.337265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.438729 2.832262 0.000000 4 C 1.458213 2.437273 1.346904 0.000000 5 H 1.088960 2.134132 3.394287 2.184506 0.000000 6 H 2.184977 3.393886 2.134142 1.089823 2.459425 7 C 2.469538 1.473596 2.525872 2.874063 3.471146 8 C 2.876142 2.527096 1.473253 2.469254 3.963554 9 H 3.441854 3.922552 1.090372 2.129165 4.305410 10 H 2.130200 1.090755 3.922878 3.441672 2.493748 11 C 4.218698 3.780266 2.442127 3.675012 5.305175 12 H 4.878590 4.663429 2.703192 4.044947 5.937212 13 H 4.918187 4.218448 3.452029 4.599585 6.001488 14 C 3.674696 2.441712 3.779135 4.216579 4.573168 15 H 4.042709 2.701005 4.661928 4.875370 4.763815 16 H 4.600281 3.452277 4.218594 4.917332 5.560583 17 O 3.821306 3.646118 4.223704 4.123886 4.264084 18 S 3.908743 4.023135 3.580574 3.688867 4.472985 19 O 4.183886 4.702993 3.652906 3.612625 4.603222 6 7 8 9 10 6 H 0.000000 7 C 3.962425 0.000000 8 C 3.471129 1.487578 0.000000 9 H 2.491384 3.498821 2.188578 0.000000 10 H 4.306668 2.188057 3.499321 5.013128 0.000000 11 C 4.573551 2.486096 1.343584 2.640420 4.657735 12 H 4.766071 3.486242 2.136970 2.441640 5.612922 13 H 5.560265 2.770141 2.140508 3.720282 4.921844 14 C 5.304061 1.343472 2.485794 4.657832 2.638121 15 H 5.935025 2.136578 3.486141 5.612636 2.436696 16 H 6.001503 2.141158 2.770846 4.923771 3.718147 17 O 4.725342 3.787989 4.061751 4.890979 3.965787 18 S 4.156838 3.961708 3.701005 3.982343 4.655288 19 O 3.710235 4.801244 4.267643 3.785219 5.451591 11 12 13 14 15 11 C 0.000000 12 H 1.079606 0.000000 13 H 1.079953 1.800021 0.000000 14 C 2.941662 4.020967 2.699094 0.000000 15 H 4.021673 5.101060 3.721898 1.080327 0.000000 16 H 2.700276 3.721948 2.082490 1.080077 1.801009 17 O 4.773355 5.362975 5.136744 4.360185 4.670005 18 S 4.273219 4.607598 4.829879 4.760943 5.336621 19 O 4.870510 4.965263 5.626632 5.809179 6.453261 16 17 18 19 16 H 0.000000 17 O 4.926921 0.000000 18 S 5.193982 1.406466 0.000000 19 O 6.267510 2.624428 1.407304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604858 0.6738296 0.6572439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23796 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16979 2 1PX 0.00053 0.00077 -0.06145 -0.00040 -0.09576 3 1PY 0.00246 0.00022 0.09915 0.06867 -0.05845 4 1PZ -0.00161 0.00124 -0.04481 0.00680 -0.09172 5 2 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 6 1PX 0.00187 -0.00047 0.03543 0.13770 -0.02857 7 1PY 0.00173 -0.00090 0.10380 -0.04088 0.02274 8 1PZ 0.00027 0.00070 0.04343 0.11851 -0.02102 9 3 C 1S 0.00661 0.00261 0.35035 0.13972 -0.37426 10 1PX 0.00165 0.00189 -0.04183 0.10040 0.02525 11 1PY -0.00224 0.00015 -0.09910 -0.14041 -0.01923 12 1PZ -0.00249 -0.00013 -0.05015 0.07807 0.02462 13 4 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 14 1PX 0.00008 0.00101 -0.09144 -0.03972 0.01564 15 1PY 0.00087 0.00148 0.01928 -0.03686 -0.14314 16 1PZ -0.00361 -0.00036 -0.08296 -0.04130 0.00111 17 5 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 18 6 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 19 7 C 1S 0.00372 -0.00372 0.39341 -0.29420 0.30983 20 1PX 0.00212 -0.00080 0.04964 0.11773 -0.07128 21 1PY 0.00019 0.00026 0.01427 -0.10814 -0.17648 22 1PZ 0.00053 0.00062 0.04398 0.09262 -0.07547 23 8 C 1S 0.00467 -0.00119 0.39662 -0.30006 -0.30263 24 1PX 0.00232 0.00078 0.01891 0.12522 -0.07423 25 1PY -0.00134 0.00104 -0.06325 -0.08137 -0.17603 26 1PZ -0.00016 0.00120 0.01039 0.10985 -0.07621 27 9 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 28 10 H 1S 0.00116 -0.00126 0.10790 0.03353 0.17292 29 11 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 30 1PX 0.00081 0.00015 0.03607 -0.01260 -0.06912 31 1PY -0.00094 0.00051 -0.09951 0.10737 0.06286 32 1PZ 0.00014 0.00029 0.02736 -0.00638 -0.05986 33 12 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 34 13 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09073 35 14 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 36 1PX 0.00077 -0.00105 0.08190 -0.07376 0.07967 37 1PY 0.00006 -0.00002 0.00971 -0.04143 -0.04783 38 1PZ 0.00038 -0.00049 0.06993 -0.06491 0.06301 39 15 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 40 16 H 1S 0.00026 -0.00071 0.06894 -0.14853 0.09364 41 17 O 1S 0.45338 -0.58243 -0.00983 -0.00076 -0.00177 42 1PX 0.10945 -0.04766 -0.00381 -0.00064 0.00008 43 1PY 0.19115 -0.15293 -0.00329 -0.00102 -0.00083 44 1PZ 0.14001 -0.07886 -0.00004 0.00078 -0.00017 45 18 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 46 1PX 0.10945 0.28321 -0.00756 -0.00230 0.00482 47 1PY -0.17145 0.26791 0.00274 -0.00185 -0.00057 48 1PZ 0.04495 0.30364 0.00669 0.00212 -0.00137 49 1D 0 0.00121 0.01812 0.00015 0.00008 -0.00011 50 1D+1 0.08020 0.03571 -0.00150 -0.00074 0.00067 51 1D-1 0.06865 -0.02887 -0.00139 -0.00046 -0.00007 52 1D+2 -0.00215 0.05793 0.00027 -0.00029 0.00042 53 1D-2 0.05617 -0.01299 -0.00091 -0.00027 0.00020 54 19 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 55 1PX -0.17789 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0.36169 0.00093 0.00667 0.00405 0.04620 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 2 1PX -0.13763 -0.19595 0.00033 0.00168 0.05980 3 1PY -0.33191 0.14165 0.00257 0.00180 0.27987 4 1PZ -0.15608 -0.17832 -0.00578 -0.00132 0.06671 5 2 C 1S -0.07210 -0.02077 -0.00156 0.00008 -0.02781 6 1PX 0.18417 0.22362 0.01359 -0.00155 -0.00432 7 1PY 0.04435 -0.20918 -0.00253 -0.00223 -0.31046 8 1PZ 0.17498 0.16101 -0.00866 0.00102 -0.07151 9 3 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 10 1PX 0.08312 -0.23192 -0.01713 0.00577 0.15066 11 1PY -0.23792 0.12896 0.00194 0.00058 0.19371 12 1PZ 0.05622 -0.22046 0.01765 -0.00680 0.19269 13 4 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 14 1PX 0.11479 0.20632 -0.01055 0.00493 -0.14284 15 1PY 0.34304 -0.14897 -0.00353 -0.00085 -0.21581 16 1PZ 0.14660 0.15445 0.01873 -0.00605 -0.13661 17 5 H 1S 0.12414 -0.23453 -0.00338 -0.00112 -0.15301 18 6 H 1S 0.11636 0.23858 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1.04313 8 1PZ 0.99891 9 3 C 1S 1.11421 10 1PX 1.00764 11 1PY 1.05429 12 1PZ 1.01904 13 4 C 1S 1.10906 14 1PX 1.02452 15 1PY 0.97111 16 1PZ 1.01748 17 5 H 1S 0.84865 18 6 H 1S 0.84924 19 7 C 1S 1.09009 20 1PX 0.95822 21 1PY 0.94815 22 1PZ 0.95770 23 8 C 1S 1.09017 24 1PX 0.94946 25 1PY 0.95186 26 1PZ 0.94756 27 9 H 1S 0.84424 28 10 H 1S 0.84635 29 11 C 1S 1.12377 30 1PX 1.09462 31 1PY 1.06266 32 1PZ 1.09394 33 12 H 1S 0.84238 34 13 H 1S 0.84090 35 14 C 1S 1.12461 36 1PX 1.03761 37 1PY 1.15296 38 1PZ 1.03422 39 15 H 1S 0.84178 40 16 H 1S 0.84301 41 17 O 1S 1.86942 42 1PX 1.57190 43 1PY 1.59311 44 1PZ 1.53420 45 18 S 1S 1.90101 46 1PX 0.79688 47 1PY 0.85340 48 1PZ 0.76958 49 1D 0 0.06587 50 1D+1 0.14434 51 1D-1 0.13698 52 1D+2 0.06528 53 1D-2 0.12213 54 19 O 1S 1.86953 55 1PX 1.55151 56 1PY 1.62404 57 1PZ 1.53172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157377 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.195181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122165 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848652 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.954159 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.939048 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374983 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842381 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840901 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349386 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841785 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843014 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.568622 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855457 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576793 Mulliken charges: 1 1 C -0.157377 2 C -0.150278 3 C -0.195181 4 C -0.122165 5 H 0.151348 6 H 0.150764 7 C 0.045841 8 C 0.060952 9 H 0.155763 10 H 0.153655 11 C -0.374983 12 H 0.157619 13 H 0.159099 14 C -0.349386 15 H 0.158215 16 H 0.156986 17 O -0.568622 18 S 1.144543 19 O -0.576793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006029 2 C 0.003376 3 C -0.039418 4 C 0.028600 7 C 0.045841 8 C 0.060952 11 C -0.058265 14 C -0.034185 17 O -0.568622 18 S 1.144543 19 O -0.576793 APT charges: 1 1 C -0.157377 2 C -0.150278 3 C -0.195181 4 C -0.122165 5 H 0.151348 6 H 0.150764 7 C 0.045841 8 C 0.060952 9 H 0.155763 10 H 0.153655 11 C -0.374983 12 H 0.157619 13 H 0.159099 14 C -0.349386 15 H 0.158215 16 H 0.156986 17 O -0.568622 18 S 1.144543 19 O -0.576793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006029 2 C 0.003376 3 C -0.039418 4 C 0.028600 7 C 0.045841 8 C 0.060952 11 C -0.058265 14 C -0.034185 17 O -0.568622 18 S 1.144543 19 O -0.576793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0530 Y= 0.8422 Z= -0.3463 Tot= 1.3922 N-N= 3.270392420664D+02 E-N=-5.827104793395D+02 KE=-3.416345791390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188838 -0.899456 2 O -1.119734 -0.875588 3 O -1.090491 -1.103850 4 O -1.013457 -1.021475 5 O -0.990742 -1.004166 6 O -0.903177 -0.910128 7 O -0.836600 -0.853449 8 O -0.767621 -0.773437 9 O -0.737151 -0.586230 10 O -0.720253 -0.732817 11 O -0.628630 -0.625179 12 O -0.606107 -0.578032 13 O -0.592474 -0.609938 14 O -0.561293 -0.382107 15 O -0.545648 -0.372392 16 O -0.541874 -0.361596 17 O -0.527694 -0.528167 18 O -0.524696 -0.497968 19 O -0.507595 -0.526199 20 O -0.493172 -0.492383 21 O -0.487288 -0.488951 22 O -0.448780 -0.444170 23 O -0.441591 -0.269023 24 O -0.440837 -0.265279 25 O -0.427028 -0.440969 26 O -0.400694 -0.421784 27 O -0.399170 -0.416796 28 O -0.353095 -0.240859 29 O -0.320004 -0.359341 30 V -0.029354 -0.311691 31 V -0.014824 -0.116575 32 V 0.015373 -0.078972 33 V 0.037404 -0.274234 34 V 0.038055 -0.270521 35 V 0.093559 -0.238308 36 V 0.111281 -0.001422 37 V 0.139323 -0.218830 38 V 0.142234 -0.214371 39 V 0.153121 -0.230538 40 V 0.167256 -0.199471 41 V 0.188473 -0.202567 42 V 0.196309 -0.206993 43 V 0.198619 -0.221785 44 V 0.211317 -0.207368 45 V 0.214184 -0.223413 46 V 0.216849 -0.235456 47 V 0.219284 -0.235839 48 V 0.222206 -0.249774 49 V 0.224469 -0.210622 50 V 0.226506 -0.222577 51 V 0.227689 -0.233070 52 V 0.237955 -0.238593 53 V 0.304133 -0.042813 54 V 0.312101 -0.115234 55 V 0.315457 -0.086391 56 V 0.326832 -0.092781 57 V 0.353170 -0.038633 Total kinetic energy from orbitals=-3.416345791390D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 4.331 93.101 49.896 11.134 61.116 This type of calculation cannot be archived. HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 3 minutes 57.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:26:15 2018.