Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity gf print integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; --------------------------------------- Site A Endo IRC calc TS PM6 ex 3 jjr115 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57174 -0.37539 1.72988 C 0.20518 0.82206 1.13126 C -0.67975 -1.5541 0.05333 C 0.1213 -1.59846 1.18661 H -0.88454 -2.45357 -0.53017 H 0.62287 1.76274 1.49525 C -1.55989 -0.37652 -0.17981 C -1.05186 0.91382 0.35962 S 1.39798 0.37193 -0.78914 O 0.65259 -0.83902 -1.16774 C -2.73044 -0.51411 -0.8171 C -1.67676 2.0865 0.17623 H -3.4172 0.30339 -0.98738 H -3.08684 -1.45509 -1.21173 H -2.59802 2.19381 -0.37573 H -1.31548 3.02141 0.57658 H 0.51494 -2.53876 1.55952 H 1.30576 -0.38714 2.53825 O 2.75912 0.48648 -0.36705 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 0.571743 -0.375394 1.729876 2 6 0 0.205182 0.822058 1.131256 3 6 0 -0.679746 -1.554099 0.053325 4 6 0 0.121297 -1.598463 1.186609 5 1 0 -0.884539 -2.453573 -0.530174 6 1 0 0.622868 1.762739 1.495250 7 6 0 -1.559889 -0.376515 -0.179814 8 6 0 -1.051855 0.913819 0.359616 9 16 0 1.397978 0.371926 -0.789139 10 8 0 0.652588 -0.839021 -1.167741 11 6 0 -2.730440 -0.514114 -0.817100 12 6 0 -1.676764 2.086505 0.176228 13 1 0 -3.417199 0.303387 -0.987375 14 1 0 -3.086843 -1.455094 -1.211727 15 1 0 -2.598019 2.193811 -0.375732 16 1 0 -1.315480 3.021410 0.576583 17 1 0 0.514938 -2.538762 1.559519 18 1 0 1.305759 -0.387142 2.538252 19 8 0 2.759122 0.486475 -0.367053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388022 0.000000 3 C 2.401332 2.755205 0.000000 4 C 1.412069 2.422607 1.388514 0.000000 5 H 3.398148 3.831136 1.091542 2.165702 0.000000 6 H 2.151575 1.091711 3.844134 3.412406 4.914459 7 C 2.861953 2.504188 1.488526 2.487299 2.212017 8 C 2.485106 1.477833 2.514537 2.893400 3.486983 9 S 2.754376 2.305059 2.955716 3.068538 3.641482 10 O 2.935587 2.871366 1.943567 2.530215 2.318627 11 C 4.172618 3.768199 2.458568 3.650078 2.692801 12 C 3.678390 2.460208 3.776658 4.222900 4.662503 13 H 4.873998 4.228388 3.467991 4.567734 3.771502 14 H 4.817056 4.638148 2.721080 4.008083 2.512293 15 H 4.591491 3.465639 4.232102 4.921070 4.955607 16 H 4.053390 2.730792 4.649004 4.876442 5.602326 17 H 2.170808 3.402127 2.159966 1.085439 2.516468 18 H 1.091966 2.157098 3.388050 2.167300 4.299160 19 O 3.150326 2.979959 4.020755 3.703910 4.684737 6 7 8 9 10 6 H 0.000000 7 C 3.485208 0.000000 8 C 2.194317 1.487967 0.000000 9 S 2.784527 3.111337 2.759523 0.000000 10 O 3.723112 2.466772 2.882775 1.471509 0.000000 11 C 4.666444 1.339872 2.498260 4.222521 3.416635 12 C 2.670758 2.491364 1.341393 3.650446 3.973768 13 H 4.961378 2.136357 2.789599 4.819743 4.230933 14 H 5.607507 2.135361 3.496004 4.861091 3.790096 15 H 3.749735 2.778970 2.137695 4.411141 4.515727 16 H 2.487045 3.489666 2.135067 4.030858 4.671069 17 H 4.303335 3.464895 3.976798 3.842923 3.216522 18 H 2.485192 3.949675 3.463712 3.414121 3.790147 19 O 3.108151 4.408363 3.903103 1.429682 2.614484 11 12 13 14 15 11 C 0.000000 12 C 2.976601 0.000000 13 H 1.081175 2.750017 0.000000 14 H 1.080832 4.056805 1.803254 0.000000 15 H 2.746853 1.079298 2.149155 3.775228 0.000000 16 H 4.055169 1.079286 3.775028 5.135647 1.799092 17 H 4.503332 5.301900 5.479615 4.671934 5.986063 18 H 5.250277 4.538010 5.934072 5.873484 5.512903 19 O 5.598126 4.746824 6.210094 6.217594 5.622636 16 17 18 19 16 H 0.000000 17 H 5.935664 0.000000 18 H 4.726232 2.492546 0.000000 19 O 4.890677 4.230851 3.363966 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): 1.5587201 0.9422288 0.8590340 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.080437688394 -0.709391851928 3.268991883852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.387737787398 1.553464485348 2.137764026184 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 -1.284533779924 -2.936821493391 0.100769646036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.229218110741 -3.020657303551 2.242366036817 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 -1.671536463857 -4.636581017043 -1.001883662777 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 1.177049936938 3.331093953757 2.825613000197 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 -2.947763007701 -0.711510234923 -0.339799214859 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 -1.987717881506 1.726867645027 0.679575753004 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 S9 Shell 9 SPD 6 bf 27 - 35 2.641795559799 0.702838281700 -1.491256590779 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 O10 Shell 10 SP 6 bf 36 - 39 1.233212597608 -1.585519909740 -2.206710684142 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 C11 Shell 11 SP 6 bf 40 - 43 -5.159783822276 -0.971534661082 -1.544095223181 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 C12 Shell 12 SP 6 bf 44 - 47 -3.168624749482 3.942923024897 0.333022656946 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 H13 Shell 13 S 6 bf 48 - 48 -6.457570251571 0.573318342278 -1.865868340458 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 49 - 49 -5.833287885215 -2.749729157605 -2.289832177823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -4.909544398033 4.145701977312 -0.710030579361 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 51 - 51 -2.485896933288 5.709637435162 1.089583962878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 52 - 52 0.973091795416 -4.797564896577 2.947063809032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 2.467526905551 -0.731592354538 4.796601136249 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 O19 Shell 19 SP 6 bf 54 - 57 5.213984947220 0.919304520496 -0.693629646254 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 347.7638017251 Hartrees. Integral buffers will 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) = 0.644062977540E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-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=8.71D-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=7.94D-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=8.44D-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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13044 -0.26549 -0.16744 0.38707 -0.13409 2 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 3 1PY 0.01378 0.00097 -0.01108 -0.04456 -0.13034 4 1PZ -0.05633 0.08341 0.03586 -0.05444 0.00746 5 2 C 1S 0.14402 -0.26341 -0.17422 0.14105 -0.34807 6 1PX 0.01457 0.06249 0.03115 0.09304 0.05652 7 1PY -0.04762 0.08563 0.03548 -0.13500 -0.03347 8 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01378 9 3 C 1S 0.08923 -0.31024 -0.14157 0.10935 0.37109 10 1PX 0.02672 -0.01370 0.03191 0.12447 -0.05110 11 1PY 0.03927 -0.09047 -0.02805 -0.04168 0.01022 12 1PZ 0.01720 -0.04567 -0.04841 0.11701 -0.00387 13 4 C 1S 0.10119 -0.27316 -0.14401 0.35313 0.16289 14 1PX 0.00171 0.03620 0.02180 0.02676 -0.07559 15 1PY 0.04796 -0.09255 -0.04754 0.08847 -0.04918 16 1PZ -0.02356 0.05764 0.00840 0.00734 -0.09755 17 5 H 1S 0.02157 -0.09747 -0.04474 0.02227 0.17206 18 6 H 1S 0.04679 -0.07389 -0.06398 0.03667 -0.16196 19 7 C 1S 0.07716 -0.33123 -0.20274 -0.31860 0.28876 20 1PX 0.03658 -0.05967 0.00521 0.13756 -0.07028 21 1PY 0.00483 -0.00398 -0.01204 -0.08997 -0.19273 22 1PZ 0.01454 -0.03320 -0.02214 0.06779 -0.07198 23 8 C 1S 0.09589 -0.31216 -0.20570 -0.29254 -0.33518 24 1PX 0.03571 -0.02283 0.00694 0.14015 -0.05896 25 1PY -0.02632 0.06634 0.01797 -0.06304 -0.17929 26 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06569 27 9 S 1S 0.60943 0.10617 0.10005 -0.04458 -0.02018 28 1PX 0.12721 0.26903 -0.26938 -0.00177 0.05262 29 1PY -0.16393 0.07772 -0.24173 0.01689 -0.02016 30 1PZ 0.06228 0.02617 -0.14668 0.04496 -0.02510 31 1D 0 -0.04560 -0.01299 -0.01209 0.00825 -0.00665 32 1D+1 0.04293 0.02580 -0.00208 -0.00743 0.00662 33 1D-1 0.02212 -0.00051 0.02329 -0.00652 -0.00421 34 1D+2 0.03777 0.04198 -0.05628 -0.00151 0.00713 35 1D-2 0.05144 -0.00476 0.04212 -0.00734 0.00321 36 10 O 1S 0.38056 -0.21638 0.61730 -0.07583 0.03554 37 1PX 0.12127 0.03941 0.10594 -0.01916 -0.03753 38 1PY 0.16585 -0.03562 0.17027 -0.03688 -0.03340 39 1PZ 0.08644 -0.05815 0.03289 0.02406 0.02383 40 11 C 1S 0.01832 -0.14986 -0.12291 -0.34723 0.30607 41 1PX 0.01550 -0.07821 -0.04867 -0.08862 0.09069 42 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04505 43 1PZ 0.00751 -0.04286 -0.03233 -0.05189 0.03917 44 12 C 1S 0.02724 -0.13588 -0.11835 -0.31354 -0.33672 45 1PX 0.01406 -0.03616 -0.02341 -0.02110 -0.08536 46 1PY -0.01845 0.07560 0.05402 0.10385 0.07289 47 1PZ 0.00298 -0.00848 -0.00911 0.00724 -0.03915 48 13 H 1S 0.00557 -0.05135 -0.04642 -0.15122 0.08966 49 14 H 1S 0.00530 -0.04993 -0.04145 -0.11962 0.14041 50 15 H 1S 0.00721 -0.04804 -0.04422 -0.14004 -0.10425 51 16 H 1S 0.00968 -0.04319 -0.04043 -0.10476 -0.14794 52 17 H 1S 0.02615 -0.07596 -0.04269 0.13015 0.06585 53 18 H 1S 0.03842 -0.07348 -0.05424 0.14773 -0.05683 54 19 O 1S 0.46275 0.40682 -0.38587 -0.02771 0.07632 55 1PX -0.25083 -0.14053 0.09902 0.01002 -0.00910 56 1PY -0.04855 -0.00712 -0.02094 0.00250 -0.00684 57 1PZ -0.07109 -0.05441 0.01868 0.01520 -0.01369 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29104 0.27478 -0.05389 -0.15731 0.20194 2 1PX 0.03891 0.05559 0.02955 -0.02268 0.10865 3 1PY 0.18125 -0.22786 0.22441 -0.04580 0.08965 4 1PZ 0.02148 0.06795 -0.00059 -0.07954 0.08438 5 2 C 1S 0.27440 -0.24974 0.27639 0.03132 -0.13711 6 1PX 0.11086 0.08291 0.11752 0.00706 0.19285 7 1PY -0.09735 -0.06288 0.14264 0.07564 -0.14516 8 1PZ 0.10496 0.08883 0.10142 -0.12673 0.12197 9 3 C 1S -0.33717 -0.19080 0.25697 0.01070 0.12450 10 1PX -0.09977 0.10034 -0.00878 0.02729 -0.19029 11 1PY 0.07610 -0.08588 -0.18248 -0.07817 0.11417 12 1PZ -0.08856 0.09591 -0.09868 0.12716 -0.14083 13 4 C 1S -0.25397 0.31616 -0.10323 0.12720 -0.23284 14 1PX 0.10199 0.13681 -0.08777 -0.03487 -0.00721 15 1PY 0.12116 0.02043 -0.09788 -0.09390 0.15079 16 1PZ 0.15134 0.15803 -0.14984 -0.04464 0.01534 17 5 H 1S -0.14887 -0.08231 0.24117 -0.00352 0.06487 18 6 H 1S 0.11842 -0.10622 0.24488 0.03035 -0.06847 19 7 C 1S 0.11433 -0.15251 -0.23520 -0.09451 0.19071 20 1PX -0.19102 -0.21734 -0.07340 -0.05182 0.08648 21 1PY 0.01448 0.05180 -0.27497 -0.00488 -0.16364 22 1PZ -0.09960 -0.09094 -0.11061 -0.01143 -0.00695 23 8 C 1S -0.13671 -0.13257 -0.22259 -0.01162 -0.20530 24 1PX 0.08553 -0.19027 0.12501 0.08294 -0.15207 25 1PY -0.14356 0.18821 0.25554 0.04224 -0.01519 26 1PZ 0.03760 -0.06495 0.12046 0.01198 -0.10736 27 9 S 1S 0.03619 -0.02963 -0.05061 0.48302 0.18341 28 1PX -0.03572 0.03718 0.00157 -0.07597 -0.00603 29 1PY 0.00525 -0.05086 0.02053 0.04410 0.00631 30 1PZ 0.02393 -0.05017 0.04850 0.00852 -0.00189 31 1D 0 0.00805 -0.00298 0.00464 0.00743 0.00293 32 1D+1 -0.00347 0.00692 -0.00343 -0.00859 0.00190 33 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 34 1D+2 -0.00693 -0.00903 -0.00029 -0.01231 0.00127 35 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 36 10 O 1S -0.03831 0.04950 0.10120 -0.46679 -0.17059 37 1PX 0.03851 0.07469 -0.06054 0.15650 0.00895 38 1PY 0.04800 0.00618 -0.09052 0.24148 0.09270 39 1PZ -0.03253 -0.03576 0.01855 0.06512 0.03333 40 11 C 1S 0.36803 0.26027 0.17627 0.10778 -0.22133 41 1PX 0.01916 -0.08248 -0.11018 -0.07724 0.20026 42 1PY 0.00186 0.03998 -0.12432 -0.01265 -0.03575 43 1PZ 0.01034 -0.03105 -0.08887 -0.03649 0.08860 44 12 C 1S -0.31828 0.32232 0.18888 -0.03276 0.23914 45 1PX -0.02457 -0.07424 0.01263 0.03135 -0.14372 46 1PY 0.02427 0.04528 0.17894 0.01059 0.16593 47 1PZ -0.00797 -0.03195 0.03872 0.00528 -0.06502 48 13 H 1S 0.15699 0.17644 0.08389 0.07624 -0.19598 49 14 H 1S 0.16220 0.12232 0.18647 0.08057 -0.14874 50 15 H 1S -0.12579 0.20263 0.08858 -0.02812 0.20767 51 16 H 1S -0.14103 0.15068 0.19035 -0.00349 0.15958 52 17 H 1S -0.12285 0.19090 -0.04573 0.08858 -0.18384 53 18 H 1S 0.15104 0.17471 -0.01377 -0.11609 0.17401 54 19 O 1S -0.07646 0.00482 0.03306 -0.46372 -0.18796 55 1PX -0.00414 0.01111 0.01154 -0.22389 -0.10925 56 1PY 0.00240 -0.01338 0.00992 -0.00810 -0.01134 57 1PZ 0.01257 -0.01124 0.02397 -0.05705 -0.02905 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01085 -0.17098 -0.06861 -0.00834 2 1PX -0.21678 0.13296 -0.10662 0.15191 0.15651 3 1PY 0.05254 0.25667 0.10019 -0.18473 0.02351 4 1PZ -0.29299 0.01498 -0.11516 -0.09931 0.09068 5 2 C 1S -0.02102 0.01769 0.19871 -0.00602 -0.02201 6 1PX -0.04026 0.23089 0.13740 0.13685 0.08567 7 1PY -0.28381 -0.08679 0.15139 0.12908 0.05504 8 1PZ -0.06876 0.11493 0.11191 -0.24826 -0.05044 9 3 C 1S -0.01957 0.09418 -0.12943 -0.10204 0.04287 10 1PX 0.13304 0.20466 0.04218 0.13322 -0.05160 11 1PY 0.20439 -0.23603 0.06859 0.13844 0.00174 12 1PZ 0.13772 -0.01697 0.23049 -0.21480 0.02394 13 4 C 1S -0.05228 -0.06453 0.17652 0.04279 -0.02845 14 1PX -0.12410 -0.04547 -0.05905 0.27181 0.00266 15 1PY 0.30009 -0.15701 -0.19113 -0.01456 -0.09611 16 1PZ -0.18104 -0.22286 -0.01393 0.05146 -0.02305 17 5 H 1S -0.18365 0.15480 -0.20186 -0.06595 0.01296 18 6 H 1S -0.18850 0.03507 0.24723 0.05799 0.03000 19 7 C 1S -0.10336 -0.06980 0.18697 0.04991 -0.00997 20 1PX 0.12874 -0.01824 -0.19206 0.06251 0.10244 21 1PY 0.02652 0.31615 0.04826 0.01709 -0.00391 22 1PZ 0.08543 0.01133 -0.01176 -0.18025 0.00401 23 8 C 1S -0.09975 0.02622 -0.20388 -0.05272 0.00968 24 1PX 0.05169 -0.22607 0.00388 0.13469 0.01242 25 1PY -0.13610 -0.09895 -0.15456 -0.00282 0.00242 26 1PZ 0.01242 -0.17702 0.01699 -0.14165 -0.10042 27 9 S 1S -0.04478 0.02689 -0.06445 0.04713 -0.02763 28 1PX -0.04498 0.01623 -0.01326 -0.13916 -0.32969 29 1PY -0.02532 0.01402 -0.03442 0.16492 -0.18623 30 1PZ 0.08928 0.11883 -0.03163 0.37476 0.03918 31 1D 0 -0.00047 0.00588 0.00421 0.01052 0.00124 32 1D+1 -0.00697 -0.00233 0.00040 0.00454 -0.00198 33 1D-1 -0.01288 -0.01429 0.01517 -0.03001 0.01066 34 1D+2 0.00108 0.00136 -0.01900 0.02443 -0.05891 35 1D-2 0.00368 -0.00882 0.00337 0.00579 0.03260 36 10 O 1S -0.02233 0.02098 0.01657 0.08211 -0.25916 37 1PX -0.04839 -0.04884 0.10772 -0.35973 0.10631 38 1PY 0.00079 -0.11718 0.04661 -0.12863 0.44965 39 1PZ 0.12387 0.10720 -0.06723 0.28543 0.21331 40 11 C 1S 0.08660 -0.01819 -0.04831 0.00248 -0.00425 41 1PX -0.24740 -0.10939 0.25777 0.10761 -0.07010 42 1PY 0.03875 0.31746 0.16762 0.01309 -0.04039 43 1PZ -0.11417 -0.00908 0.20697 -0.04937 -0.07097 44 12 C 1S 0.09136 -0.04691 0.03386 0.00581 0.00103 45 1PX -0.17103 -0.19051 -0.18128 0.03865 -0.00447 46 1PY 0.19103 -0.22781 0.26198 0.11639 -0.03603 47 1PZ -0.06945 -0.16659 -0.04582 -0.06549 -0.06939 48 13 H 1S 0.18337 0.20040 -0.06822 -0.03351 0.01875 49 14 H 1S 0.09852 -0.15650 -0.23342 -0.02034 0.05799 50 15 H 1S 0.18206 0.12999 0.15263 0.01086 0.02453 51 16 H 1S 0.09570 -0.22936 0.12378 0.06460 -0.03878 52 17 H 1S -0.25816 -0.00496 0.17981 0.10771 0.03735 53 18 H 1S -0.25731 0.07057 -0.19350 -0.01342 0.12140 54 19 O 1S 0.05700 -0.07682 0.07438 -0.02919 0.33210 55 1PX 0.03920 -0.09272 0.09436 -0.14371 0.45350 56 1PY -0.01044 -0.00729 -0.00006 0.10531 -0.06808 57 1PZ 0.05966 0.04836 0.02213 0.24985 0.28074 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49411 1 1 C 1S -0.01958 -0.02960 0.03582 0.06210 0.00077 2 1PX 0.05691 0.10389 -0.16378 0.04352 0.13687 3 1PY -0.02875 -0.10245 0.04075 -0.09810 0.33609 4 1PZ 0.18672 0.13985 -0.23065 0.07270 0.11156 5 2 C 1S 0.03442 -0.06152 0.02822 -0.07225 -0.08707 6 1PX -0.07746 0.21599 0.10957 -0.07350 0.03744 7 1PY 0.09724 0.37092 -0.15689 0.03667 -0.28052 8 1PZ -0.03841 0.14271 0.00409 -0.05820 0.05401 9 3 C 1S 0.02770 0.05373 -0.02166 0.08927 -0.05843 10 1PX -0.11913 0.07936 0.02076 0.07231 0.14878 11 1PY 0.04973 0.35227 -0.11318 -0.08439 0.02904 12 1PZ -0.06489 0.27597 -0.00849 -0.00061 0.21460 13 4 C 1S -0.00161 0.04563 0.04399 -0.04627 -0.00805 14 1PX 0.01793 -0.18589 -0.02104 -0.06420 -0.13065 15 1PY -0.16141 0.18983 0.10894 0.18224 -0.31301 16 1PZ 0.15019 -0.16344 -0.00485 -0.10083 -0.19557 17 5 H 1S 0.03001 -0.30709 0.05815 0.08027 -0.16100 18 6 H 1S 0.05105 0.28636 -0.05465 -0.04170 -0.19689 19 7 C 1S 0.02459 0.02878 -0.07793 -0.00649 0.04391 20 1PX 0.28643 0.10854 -0.15772 -0.12164 -0.02607 21 1PY 0.06490 -0.10044 -0.03855 0.05881 0.11792 22 1PZ 0.11778 0.08725 -0.18294 -0.08089 0.07475 23 8 C 1S 0.01059 -0.04798 -0.03316 -0.04106 0.04609 24 1PX 0.12804 -0.17913 -0.06590 0.10311 -0.08192 25 1PY -0.27212 0.16217 0.21258 0.05913 -0.08449 26 1PZ -0.01752 -0.09119 -0.10234 0.04505 -0.01961 27 9 S 1S 0.08383 0.00282 0.10275 0.04543 0.01761 28 1PX -0.05163 0.02272 -0.18433 -0.07591 -0.04472 29 1PY 0.26123 0.09146 0.29518 0.06909 0.12621 30 1PZ -0.22097 -0.02569 -0.15129 -0.07980 0.05240 31 1D 0 -0.00460 -0.00826 0.00578 -0.00755 0.00089 32 1D+1 0.00500 0.01031 0.00521 -0.00602 0.02153 33 1D-1 0.02490 0.00604 0.03029 0.00413 0.00906 34 1D+2 0.04146 0.01004 0.01760 0.00294 0.00731 35 1D-2 0.03846 0.02298 0.06946 0.02530 0.04161 36 10 O 1S 0.06366 0.05260 0.02820 -0.03308 0.05501 37 1PX -0.22423 -0.07815 -0.23852 -0.07219 -0.09808 38 1PY 0.13524 0.00691 0.23938 0.11079 0.02666 39 1PZ -0.27271 -0.00750 -0.20858 0.00315 -0.00481 40 11 C 1S -0.00956 0.01146 -0.00632 0.03472 0.03105 41 1PX -0.26258 -0.11234 0.19398 0.02276 0.02246 42 1PY 0.07610 -0.02650 -0.07383 0.50520 -0.22498 43 1PZ -0.14360 -0.03233 0.02722 0.10712 0.00593 44 12 C 1S -0.00806 -0.01150 0.02045 -0.03597 0.02598 45 1PX -0.20077 0.08110 0.00484 0.29589 0.23049 46 1PY 0.20169 -0.20154 -0.24696 0.21344 0.16066 47 1PZ -0.11666 0.00764 -0.10485 0.20590 0.20224 48 13 H 1S 0.18070 0.04716 -0.13318 0.25363 -0.13949 49 14 H 1S 0.05173 0.04940 -0.01155 -0.33562 0.15496 50 15 H 1S 0.18194 -0.07460 0.01960 -0.23978 -0.20811 51 16 H 1S 0.04634 -0.10202 -0.17281 0.23818 0.22671 52 17 H 1S 0.13704 -0.17900 -0.05177 -0.18174 0.11094 53 18 H 1S 0.11853 0.11313 -0.19419 0.09824 0.13394 54 19 O 1S 0.02664 -0.03046 0.11479 0.05540 -0.00250 55 1PX 0.02002 -0.06211 0.13246 0.08929 -0.07643 56 1PY 0.26600 0.11155 0.40085 0.11134 0.21160 57 1PZ -0.18412 -0.03850 -0.05304 -0.04795 0.08914 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 1 1 C 1S 0.00335 -0.02449 -0.01579 -0.00673 -0.00551 2 1PX -0.09092 -0.17827 -0.05449 -0.09636 0.15396 3 1PY -0.05890 0.15372 0.09927 -0.12711 0.08300 4 1PZ 0.11421 -0.17853 0.17040 -0.11662 -0.10196 5 2 C 1S -0.02552 -0.01040 0.01151 -0.02916 0.02889 6 1PX -0.11612 0.19255 -0.28663 0.12620 0.08764 7 1PY 0.00849 -0.15038 -0.05488 0.13168 -0.13128 8 1PZ -0.01414 0.23247 0.11766 0.18609 -0.19460 9 3 C 1S 0.01861 0.00829 -0.01038 -0.01933 0.02814 10 1PX -0.22936 -0.22307 0.09541 0.02496 -0.14678 11 1PY -0.07375 0.19462 0.17701 -0.13989 0.15686 12 1PZ 0.09925 -0.14963 -0.05773 -0.18028 0.01840 13 4 C 1S -0.01657 0.03309 -0.01376 -0.00821 -0.02314 14 1PX -0.16423 0.11145 0.03256 0.17047 0.08418 15 1PY 0.01767 -0.17169 -0.15088 0.14015 -0.12229 16 1PZ 0.17274 0.23339 -0.01239 0.07362 -0.00270 17 5 H 1S 0.04743 -0.03027 -0.12607 0.17287 -0.08597 18 6 H 1S -0.04350 0.01115 -0.09563 0.17309 -0.10500 19 7 C 1S -0.03130 0.05273 -0.03866 0.04117 0.02717 20 1PX 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8 1PZ 1.09469 9 3 C 1S 1.12800 10 1PX 0.85583 11 1PY 0.99628 12 1PZ 0.89697 13 4 C 1S 1.10464 14 1PX 1.12407 15 1PY 1.06630 16 1PZ 1.05875 17 5 H 1S 0.85487 18 6 H 1S 0.82859 19 7 C 1S 1.10002 20 1PX 0.96570 21 1PY 0.96931 22 1PZ 0.97307 23 8 C 1S 1.08530 24 1PX 0.93229 25 1PY 0.94337 26 1PZ 0.93959 27 9 S 1S 1.87621 28 1PX 0.78379 29 1PY 0.86201 30 1PZ 0.82477 31 1D 0 0.05998 32 1D+1 0.09226 33 1D-1 0.03757 34 1D+2 0.10776 35 1D-2 0.16579 36 10 O 1S 1.88900 37 1PX 1.56523 38 1PY 1.57732 39 1PZ 1.59262 40 11 C 1S 1.12360 41 1PX 1.03870 42 1PY 1.14753 43 1PZ 1.01775 44 12 C 1S 1.12079 45 1PX 1.11311 46 1PY 1.06567 47 1PZ 1.10121 48 13 H 1S 0.83967 49 14 H 1S 0.84181 50 15 H 1S 0.83811 51 16 H 1S 0.83867 52 17 H 1S 0.82742 53 18 H 1S 0.85345 54 19 O 1S 1.87575 55 1PX 1.44271 56 1PY 1.66675 57 1PZ 1.64347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854869 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828588 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.008105 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900552 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810146 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.624169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327582 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839671 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.827420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853447 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 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.628689 Mulliken charges: 1 1 C 0.003188 2 C -0.349741 3 C 0.122922 4 C -0.353760 5 H 0.145131 6 H 0.171412 7 C -0.008105 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.327582 12 C -0.400783 13 H 0.160329 14 H 0.158192 15 H 0.161892 16 H 0.161329 17 H 0.172580 18 H 0.146553 19 O -0.628689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149741 2 C -0.178329 3 C 0.268053 4 C -0.181180 7 C -0.008105 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.009061 12 C -0.077562 19 O -0.628689 APT charges: 1 1 C 0.003188 2 C -0.349741 3 C 0.122922 4 C -0.353760 5 H 0.145131 6 H 0.171412 7 C -0.008105 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.327582 12 C -0.400783 13 H 0.160329 14 H 0.158192 15 H 0.161892 16 H 0.161329 17 H 0.172580 18 H 0.146553 19 O -0.628689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149741 2 C -0.178329 3 C 0.268053 4 C -0.181180 7 C -0.008105 8 C 0.099448 9 S 1.189854 10 O -0.624169 11 C -0.009061 12 C -0.077562 19 O -0.628689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3380 Z= 0.0801 Tot= 2.4971 N-N= 3.477638017251D+02 E-N=-6.237553264860D+02 KE=-3.449014087008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170727 -0.928010 2 O -1.109365 -1.039668 3 O -1.070079 -0.910556 4 O -1.018431 -1.022807 5 O -0.994985 -1.003380 6 O -0.902394 -0.909153 7 O -0.850857 -0.862414 8 O -0.774921 -0.775780 9 O -0.749837 -0.639454 10 O -0.719558 -0.713605 11 O -0.636351 -0.628319 12 O -0.612122 -0.580055 13 O -0.603497 -0.608323 14 O -0.586173 -0.493939 15 O -0.547642 -0.401899 16 O -0.543860 -0.468360 17 O -0.528221 -0.520678 18 O -0.521166 -0.435033 19 O -0.514934 -0.520593 20 O -0.494112 -0.478166 21 O -0.473593 -0.384948 22 O -0.457188 -0.441298 23 O -0.444291 -0.383726 24 O -0.437589 -0.394209 25 O -0.426620 -0.333469 26 O -0.405885 -0.387249 27 O -0.375545 -0.363652 28 O -0.350537 -0.278886 29 O -0.314144 -0.337442 30 V -0.032856 -0.297170 31 V -0.015023 -0.161518 32 V 0.014970 -0.156443 33 V 0.024366 -0.268582 34 V 0.047553 -0.207682 35 V 0.079105 -0.202427 36 V 0.097066 -0.080037 37 V 0.130781 -0.220408 38 V 0.134653 -0.223535 39 V 0.148249 -0.239201 40 V 0.163246 -0.183414 41 V 0.169342 -0.213332 42 V 0.184627 -0.243094 43 V 0.193209 -0.210247 44 V 0.202729 -0.185523 45 V 0.207501 -0.241334 46 V 0.209043 -0.240901 47 V 0.211134 -0.227791 48 V 0.215975 -0.239488 49 V 0.219401 -0.240648 50 V 0.221920 -0.234863 51 V 0.226233 -0.247091 52 V 0.233684 -0.249050 53 V 0.269956 -0.070480 54 V 0.280089 -0.125984 55 V 0.285775 -0.105894 56 V 0.291382 -0.109247 57 V 0.322448 -0.042686 Total kinetic energy from orbitals=-3.449014087008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.240 15.581 98.099 20.908 3.370 65.979 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010931 -0.000017689 0.000003414 2 6 -0.000000298 0.000020063 -0.000010998 3 6 0.000001258 0.000003171 -0.000025613 4 6 0.000013960 0.000004246 0.000021879 5 1 -0.000003711 -0.000001429 0.000002131 6 1 -0.000002561 0.000001571 0.000002064 7 6 -0.000009315 0.000002634 0.000004352 8 6 -0.000002778 -0.000001019 0.000002971 9 16 -0.000014751 -0.000009305 0.000026697 10 8 0.000002279 -0.000003735 -0.000024019 11 6 -0.000000311 -0.000000386 0.000000193 12 6 0.000003153 0.000000947 -0.000004023 13 1 0.000000226 0.000000075 -0.000000583 14 1 -0.000000153 -0.000000111 0.000000093 15 1 -0.000000349 0.000000209 -0.000000652 16 1 -0.000000110 -0.000000007 0.000000278 17 1 -0.000000627 -0.000001021 0.000001273 18 1 -0.000000351 0.000000432 0.000001119 19 8 0.000003508 0.000001354 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026697 RMS 0.000008534 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 0.3033 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 0.519662 -0.377195 1.747115 2 6 0 0.163548 0.824101 1.132297 3 6 0 -0.713144 -1.542292 0.051642 4 6 0 0.072834 -1.592914 1.206407 5 1 0 -0.921651 -2.445847 -0.525115 6 1 0 0.576737 1.763074 1.505809 7 6 0 -1.611147 -0.372322 -0.163930 8 6 0 -1.103248 0.917501 0.376659 9 16 0 1.341437 0.376750 -0.765414 10 8 0 0.586575 -0.844986 -1.135544 11 6 0 -2.782639 -0.512604 -0.797987 12 6 0 -1.729342 2.089632 0.195133 13 1 0 -3.473193 0.303310 -0.962193 14 1 0 -3.136931 -1.453220 -1.195414 15 1 0 -2.652556 2.196590 -0.353362 16 1 0 -1.366970 3.024632 0.594159 17 1 0 0.450077 -2.537897 1.583609 18 1 0 1.243917 -0.381638 2.564400 19 8 0 2.706119 0.487056 -0.348252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395683 0.000000 3 C 2.398311 2.745218 0.000000 4 C 1.403565 2.419852 1.397787 0.000000 5 H 3.394073 3.823249 1.092032 2.171327 0.000000 6 H 2.154585 1.091745 3.834559 3.406790 4.907631 7 C 2.862248 2.502234 1.490540 2.490674 2.214806 8 C 2.487614 1.478000 2.511653 2.893758 3.486873 9 S 2.748918 2.277905 2.927731 3.062191 3.625792 10 O 2.921135 2.847439 1.893388 2.511586 2.282570 11 C 4.171460 3.767333 2.462709 3.652176 2.697251 12 C 3.681291 2.462291 3.774138 4.222755 4.662798 13 H 4.873021 4.228948 3.471596 4.568676 3.776145 14 H 4.815287 4.636550 2.727237 4.011340 2.518348 15 H 4.593402 3.467182 4.231381 4.921480 4.957595 16 H 4.057229 2.733937 4.645277 4.875409 5.601537 17 H 2.167997 3.404235 2.165926 1.085167 2.517305 18 H 1.092025 2.161463 3.389862 2.163971 4.300668 19 O 3.149299 2.961468 3.996189 3.698301 4.668395 6 7 8 9 10 6 H 0.000000 7 C 3.483501 0.000000 8 C 2.193701 1.487898 0.000000 9 S 2.768594 3.104939 2.751950 0.000000 10 O 3.711984 2.448965 2.872041 1.483055 0.000000 11 C 4.666004 1.339441 2.499069 4.219007 3.402356 12 C 2.672548 2.490806 1.341207 3.645037 3.968143 13 H 4.962246 2.135631 2.790412 4.819210 4.222600 14 H 5.606469 2.135491 3.496799 4.856900 3.773332 15 H 3.751372 2.778439 2.137605 4.408354 4.511648 16 H 2.490107 3.489070 2.134679 4.024324 4.667136 17 H 4.303540 3.462983 3.976094 3.848065 3.205990 18 H 2.483049 3.949083 3.461669 3.416478 3.786341 19 O 3.098392 4.405824 3.901545 1.431275 2.624239 11 12 13 14 15 11 C 0.000000 12 C 2.977810 0.000000 13 H 1.081455 2.751612 0.000000 14 H 1.080847 4.057922 1.803570 0.000000 15 H 2.748516 1.079172 2.151425 3.776875 0.000000 16 H 4.056380 1.079240 3.776771 5.136778 1.798939 17 H 4.497139 5.300166 5.472259 4.665417 5.982771 18 H 5.247471 4.534410 5.929346 5.871654 5.508457 19 O 5.597146 4.747297 6.212454 6.214788 5.624761 16 17 18 19 16 H 0.000000 17 H 5.934846 0.000000 18 H 4.722420 2.498317 0.000000 19 O 4.890551 4.239358 3.372863 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): 1.5649567 0.9463410 0.8609487 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 348.1009276324 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.098284 0.005090 0.033906 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) = 0.603966800207E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-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=9.63D-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=7.81D-09 Max=6.88D-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 0.000085894 -0.001377606 0.000060896 2 6 0.001960321 0.000185652 -0.003546564 3 6 0.003632168 0.002011994 -0.004367178 4 6 0.001008727 0.000638124 0.000853282 5 1 0.000135425 0.000021864 -0.000132507 6 1 0.000054935 -0.000042331 -0.000072350 7 6 -0.000054832 0.000200044 -0.000282570 8 6 0.000043066 0.000187988 -0.000072103 9 16 -0.001932888 0.001742547 0.003152368 10 8 -0.004088637 -0.002976646 0.003394905 11 6 -0.000005157 -0.000190502 0.000230520 12 6 -0.000086943 0.000056026 0.000174025 13 1 -0.000044034 -0.000052449 0.000097299 14 1 0.000027260 -0.000006704 -0.000015778 15 1 -0.000034326 0.000001698 0.000058390 16 1 0.000006640 0.000009229 -0.000002690 17 1 -0.000273147 0.000021357 0.000088751 18 1 -0.000229968 0.000059609 0.000108005 19 8 -0.000204505 -0.000489896 0.000273298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367178 RMS 0.001398699 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 = 0.000005739 at pt 43 Maximum DWI gradient std dev = 0.037769203 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.30317 # 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 0.519781 -0.382506 1.746999 2 6 0 0.173469 0.823721 1.115449 3 6 0 -0.694630 -1.532645 0.031506 4 6 0 0.076867 -1.589893 1.209209 5 1 0 -0.910876 -2.442290 -0.534179 6 1 0 0.580485 1.760626 1.500924 7 6 0 -1.611201 -0.371042 -0.165153 8 6 0 -1.103167 0.918288 0.376440 9 16 0 1.337534 0.379547 -0.759859 10 8 0 0.571941 -0.855207 -1.122755 11 6 0 -2.782957 -0.513529 -0.797055 12 6 0 -1.729875 2.089992 0.195859 13 1 0 -3.476453 0.301142 -0.956583 14 1 0 -3.135511 -1.453782 -1.196918 15 1 0 -2.654501 2.196764 -0.350053 16 1 0 -1.366481 3.025097 0.593619 17 1 0 0.435641 -2.539981 1.590386 18 1 0 1.233089 -0.378358 2.573655 19 8 0 2.705610 0.485313 -0.347140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404909 0.000000 3 C 2.395940 2.735140 0.000000 4 C 1.393977 2.417365 1.409067 0.000000 5 H 3.390170 3.816268 1.092801 2.177525 0.000000 6 H 2.158067 1.091808 3.825015 3.400692 4.902071 7 C 2.863134 2.500489 1.492682 2.494803 2.217364 8 C 2.490874 1.478133 2.508577 2.894297 3.487074 9 S 2.744773 2.251471 2.900418 3.056992 3.615112 10 O 2.908893 2.826153 1.842673 2.494578 2.250333 11 C 4.171025 3.766479 2.467027 3.655441 2.700724 12 C 3.685137 2.464104 3.771240 4.222884 4.663185 13 H 4.873050 4.229461 3.475290 4.570859 3.779819 14 H 4.814087 4.635020 2.733706 4.015887 2.522969 15 H 4.596338 3.468481 4.230269 4.922442 4.959330 16 H 4.062022 2.736752 4.641161 4.874458 5.601056 17 H 2.164787 3.407167 2.173095 1.084749 2.517226 18 H 1.091873 2.166600 3.392786 2.160180 4.302909 19 O 3.149028 2.943710 3.972047 3.693100 4.656695 6 7 8 9 10 6 H 0.000000 7 C 3.481854 0.000000 8 C 2.192871 1.487882 0.000000 9 S 2.755294 3.100338 2.745622 0.000000 10 O 3.704909 2.432597 2.863365 1.497479 0.000000 11 C 4.665322 1.338885 2.499777 4.216327 3.387944 12 C 2.673844 2.490201 1.340994 3.639783 3.963749 13 H 4.962679 2.134797 2.791112 4.818643 4.213580 14 H 5.605300 2.135506 3.497512 4.853890 3.756194 15 H 3.752528 2.777821 2.137506 4.405288 4.507940 16 H 2.492542 3.488465 2.134279 4.017778 4.664781 17 H 4.303975 3.460603 3.975074 3.854958 3.196588 18 H 2.480302 3.948558 3.459355 3.420182 3.785228 19 O 3.091589 4.404693 3.901002 1.432884 2.636497 11 12 13 14 15 11 C 0.000000 12 C 2.978789 0.000000 13 H 1.081700 2.752933 0.000000 14 H 1.080860 4.058815 1.803818 0.000000 15 H 2.749909 1.079052 2.153338 3.778232 0.000000 16 H 4.057371 1.079208 3.778233 5.137689 1.798791 17 H 4.490629 5.298190 5.464751 4.658542 5.979217 18 H 5.244862 4.530544 5.924870 5.870129 5.503879 19 O 5.596827 4.747986 6.214760 6.212962 5.626710 16 17 18 19 16 H 0.000000 17 H 5.933909 0.000000 18 H 4.718243 2.505065 0.000000 19 O 4.890548 4.249608 3.383089 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): 1.5702631 0.9499208 0.8625421 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 348.3853186911 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000149 0.000001 0.000106 Rot= 1.000000 0.000000 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) = 0.467976869436E-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=7.40D-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=7.87D-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 0.000185078 -0.002528802 0.000168487 2 6 0.004560104 0.000003982 -0.007853959 3 6 0.008482437 0.004530831 -0.009521423 4 6 0.001950766 0.001227806 0.001450852 5 1 0.000369550 0.000125090 -0.000306799 6 1 0.000143086 -0.000107429 -0.000188026 7 6 -0.000100738 0.000511911 -0.000548294 8 6 -0.000000057 0.000369911 -0.000112844 9 16 -0.004509603 0.003891482 0.006893078 10 8 -0.009209506 -0.006727461 0.007689613 11 6 -0.000104508 -0.000404071 0.000455965 12 6 -0.000213733 0.000142943 0.000360940 13 1 -0.000115637 -0.000097297 0.000212467 14 1 0.000059729 -0.000015194 -0.000051105 15 1 -0.000080760 0.000003616 0.000124862 16 1 0.000020462 0.000023539 -0.000020142 17 1 -0.000607486 -0.000017515 0.000233843 18 1 -0.000488739 0.000137832 0.000312559 19 8 -0.000340444 -0.001071175 0.000699926 ------------------------------------------------------------------- Cartesian Forces: Max 0.009521423 RMS 0.003123022 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 = 0.000004636 at pt 69 Maximum DWI gradient std dev = 0.012313977 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.60632 # 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 0.520028 -0.387835 1.747242 2 6 0 0.183283 0.823466 1.098696 3 6 0 -0.676268 -1.522903 0.011290 4 6 0 0.080929 -1.587059 1.212177 5 1 0 -0.901594 -2.439126 -0.541929 6 1 0 0.583984 1.758170 1.496368 7 6 0 -1.611454 -0.369877 -0.166167 8 6 0 -1.103228 0.919004 0.376305 9 16 0 1.333883 0.382723 -0.754396 10 8 0 0.557149 -0.866154 -1.110567 11 6 0 -2.783281 -0.514378 -0.796153 12 6 0 -1.730363 2.090326 0.196580 13 1 0 -3.479540 0.299045 -0.951406 14 1 0 -3.134136 -1.454279 -1.198349 15 1 0 -2.656370 2.196898 -0.346904 16 1 0 -1.365941 3.025590 0.592994 17 1 0 0.420515 -2.542122 1.597191 18 1 0 1.221677 -0.374814 2.583328 19 8 0 2.705232 0.483634 -0.345934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414658 0.000000 3 C 2.394375 2.725202 0.000000 4 C 1.384644 2.415363 1.421123 0.000000 5 H 3.386607 3.809608 1.093749 2.183634 0.000000 6 H 2.161566 1.091960 3.815643 3.394758 4.896825 7 C 2.864379 2.499005 1.495170 2.499104 2.219659 8 C 2.494445 1.478542 2.505682 2.895040 3.487240 9 S 2.741224 2.225328 2.873742 3.052432 3.606290 10 O 2.897799 2.806320 1.791982 2.478231 2.219351 11 C 4.170938 3.765738 2.471557 3.658925 2.703707 12 C 3.689185 2.465925 3.768404 4.223194 4.663495 13 H 4.873505 4.230155 3.479169 4.573338 3.782996 14 H 4.813181 4.633551 2.740264 4.020560 2.526866 15 H 4.599543 3.469827 4.229187 4.923602 4.960845 16 H 4.067018 2.739558 4.637113 4.873740 5.600606 17 H 2.161798 3.410565 2.181014 1.084297 2.516826 18 H 1.091568 2.172157 3.396422 2.156594 4.305450 19 O 3.148962 2.926204 3.948207 3.688149 4.646518 6 7 8 9 10 6 H 0.000000 7 C 3.480309 0.000000 8 C 2.192128 1.487879 0.000000 9 S 2.742288 3.096357 2.739634 0.000000 10 O 3.699177 2.416820 2.855596 1.513231 0.000000 11 C 4.664611 1.338261 2.500364 4.213974 3.373585 12 C 2.675065 2.489643 1.340744 3.634538 3.960065 13 H 4.963151 2.133965 2.791778 4.818181 4.204507 14 H 5.604082 2.135389 3.498084 4.851274 3.738874 15 H 3.753668 2.777202 2.137357 4.402204 4.504683 16 H 2.494923 3.487950 2.133934 4.011142 4.663268 17 H 4.304579 3.457886 3.973883 3.862502 3.187395 18 H 2.477450 3.947959 3.456892 3.424449 3.785218 19 O 3.085161 4.403927 3.900711 1.434441 2.649689 11 12 13 14 15 11 C 0.000000 12 C 2.979704 0.000000 13 H 1.081914 2.754302 0.000000 14 H 1.080867 4.059634 1.804004 0.000000 15 H 2.751171 1.078991 2.155198 3.779458 0.000000 16 H 4.058319 1.079197 3.779751 5.138545 1.798707 17 H 4.483765 5.295994 5.456923 4.651235 5.975369 18 H 5.242143 4.526369 5.920293 5.868511 5.499019 19 O 5.596651 4.748714 6.217080 6.211306 5.628681 16 17 18 19 16 H 0.000000 17 H 5.932896 0.000000 18 H 4.713803 2.512280 0.000000 19 O 4.890560 4.260383 3.393884 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): 1.5750910 0.9532784 0.8639698 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 348.6484649115 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = 0.222714037773E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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=7.59D-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=5.72D-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=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-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 0.000350310 -0.003655783 0.000416123 2 6 0.007317931 -0.000201575 -0.012379268 3 6 0.013602563 0.007242999 -0.014913278 4 6 0.002891898 0.001755950 0.002074306 5 1 0.000533551 0.000200854 -0.000427546 6 1 0.000225495 -0.000165559 -0.000292404 7 6 -0.000249407 0.000800607 -0.000716767 8 6 -0.000108856 0.000520506 -0.000128079 9 16 -0.007045720 0.006674026 0.010837814 10 8 -0.014619190 -0.011163693 0.011712790 11 6 -0.000231501 -0.000603611 0.000688689 12 6 -0.000322720 0.000228223 0.000562333 13 1 -0.000183337 -0.000146224 0.000318716 14 1 0.000091721 -0.000022536 -0.000084951 15 1 -0.000126399 0.000004001 0.000194051 16 1 0.000037694 0.000039100 -0.000042229 17 1 -0.000998055 -0.000070911 0.000394074 18 1 -0.000786860 0.000236867 0.000561434 19 8 -0.000379118 -0.001673241 0.001224191 ------------------------------------------------------------------- Cartesian Forces: Max 0.014913278 RMS 0.004944781 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 = 0.000002571 at pt 17 Maximum DWI gradient std dev = 0.006570035 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90950 # 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 0.520416 -0.392850 1.747777 2 6 0 0.193192 0.823161 1.081955 3 6 0 -0.657897 -1.513090 -0.008826 4 6 0 0.084826 -1.584515 1.215017 5 1 0 -0.893472 -2.436132 -0.548614 6 1 0 0.587604 1.755707 1.491666 7 6 0 -1.611819 -0.368792 -0.167047 8 6 0 -1.103392 0.919659 0.376156 9 16 0 1.330312 0.386229 -0.748908 10 8 0 0.542369 -0.877690 -1.098942 11 6 0 -2.783625 -0.515192 -0.795229 12 6 0 -1.730796 2.090646 0.197343 13 1 0 -3.482606 0.296876 -0.946392 14 1 0 -3.132709 -1.454738 -1.199766 15 1 0 -2.658293 2.196953 -0.343680 16 1 0 -1.365298 3.026151 0.592225 17 1 0 0.404509 -2.544291 1.604024 18 1 0 1.209512 -0.370926 2.593486 19 8 0 2.704916 0.481930 -0.344638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424456 0.000000 3 C 2.393536 2.715183 0.000000 4 C 1.376096 2.413784 1.433363 0.000000 5 H 3.383415 3.802970 1.094931 2.189226 0.000000 6 H 2.164810 1.092276 3.806281 3.389160 4.891609 7 C 2.865931 2.497764 1.498139 2.503336 2.221601 8 C 2.498155 1.479390 2.502987 2.895935 3.487205 9 S 2.737943 2.199093 2.847474 3.048289 3.598758 10 O 2.887796 2.787675 1.741472 2.462388 2.189347 11 C 4.171156 3.765163 2.476479 3.662315 2.706198 12 C 3.693177 2.467952 3.765704 4.223618 4.663613 13 H 4.874265 4.231154 3.483388 4.575795 3.785655 14 H 4.812582 4.632137 2.747078 4.024991 2.530082 15 H 4.602767 3.471413 4.228254 4.924809 4.962063 16 H 4.071951 2.742607 4.633183 4.873292 5.600060 17 H 2.159352 3.414227 2.189376 1.083833 2.516009 18 H 1.091126 2.177952 3.400556 2.153577 4.308179 19 O 3.148886 2.908670 3.924460 3.683421 4.637358 6 7 8 9 10 6 H 0.000000 7 C 3.478834 0.000000 8 C 2.191531 1.487842 0.000000 9 S 2.728966 3.092694 2.733721 0.000000 10 O 3.694330 2.401652 2.848668 1.529990 0.000000 11 C 4.663910 1.337600 2.500824 4.211791 3.359447 12 C 2.676273 2.489130 1.340455 3.629161 3.957101 13 H 4.963762 2.133152 2.792428 4.817797 4.195629 14 H 5.602811 2.135156 3.498488 4.848814 3.721471 15 H 3.754869 2.776572 2.137139 4.399080 4.502009 16 H 2.497369 3.487536 2.133680 4.004265 4.662533 17 H 4.305361 3.454717 3.972452 3.870575 3.178458 18 H 2.474539 3.947209 3.454227 3.429208 3.786280 19 O 3.078559 4.403347 3.900559 1.436011 2.663485 11 12 13 14 15 11 C 0.000000 12 C 2.980611 0.000000 13 H 1.082072 2.755827 0.000000 14 H 1.080859 4.060422 1.804101 0.000000 15 H 2.752333 1.079008 2.157092 3.780583 0.000000 16 H 4.059285 1.079208 3.781439 5.139392 1.798701 17 H 4.476367 5.293479 5.448534 4.643304 5.971072 18 H 5.239212 4.521753 5.915461 5.866711 5.493711 19 O 5.596549 4.749447 6.219468 6.209653 5.630747 16 17 18 19 16 H 0.000000 17 H 5.931761 0.000000 18 H 4.709015 2.520036 0.000000 19 O 4.890543 4.271671 3.405315 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): 1.5795788 0.9564947 0.8652768 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 348.8983997163 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.127185058858E-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=2.45D-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=5.18D-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=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-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 0.000559374 -0.004366087 0.000752695 2 6 0.009860382 -0.000448500 -0.016382193 3 6 0.018018499 0.009588849 -0.019436231 4 6 0.003560708 0.002039280 0.002451270 5 1 0.000629101 0.000262125 -0.000493691 6 1 0.000321394 -0.000215557 -0.000416297 7 6 -0.000374526 0.001016591 -0.000834742 8 6 -0.000207771 0.000622903 -0.000213127 9 16 -0.009331304 0.009623619 0.014491458 10 8 -0.019148694 -0.015398430 0.014756347 11 6 -0.000351787 -0.000790151 0.000941775 12 6 -0.000385001 0.000305269 0.000799609 13 1 -0.000249557 -0.000198671 0.000418230 14 1 0.000126763 -0.000030521 -0.000115222 15 1 -0.000173330 -0.000001119 0.000274215 16 1 0.000059709 0.000055897 -0.000069958 17 1 -0.001388051 -0.000113521 0.000528959 18 1 -0.001088551 0.000343831 0.000803377 19 8 -0.000437359 -0.002295806 0.001743526 ------------------------------------------------------------------- Cartesian Forces: Max 0.019436231 RMS 0.006533562 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 = 0.000006736 at pt 27 Maximum DWI gradient std dev = 0.005463650 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.21269 # 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 0.520926 -0.397338 1.748531 2 6 0 0.203390 0.822679 1.065077 3 6 0 -0.639500 -1.503271 -0.028658 4 6 0 0.088429 -1.582305 1.217523 5 1 0 -0.886238 -2.433149 -0.554468 6 1 0 0.591733 1.753223 1.486309 7 6 0 -1.612199 -0.367761 -0.167867 8 6 0 -1.103588 0.920266 0.375897 9 16 0 1.326679 0.390076 -0.743280 10 8 0 0.527785 -0.889724 -1.087871 11 6 0 -2.783992 -0.516021 -0.794225 12 6 0 -1.731170 2.090965 0.198208 13 1 0 -3.485802 0.294500 -0.941252 14 1 0 -3.131135 -1.455202 -1.201213 15 1 0 -2.660401 2.196897 -0.340097 16 1 0 -1.364499 3.026809 0.591275 17 1 0 0.387436 -2.546431 1.610839 18 1 0 1.196400 -0.366602 2.604170 19 8 0 2.704583 0.480105 -0.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434009 0.000000 3 C 2.393340 2.704951 0.000000 4 C 1.368638 2.412551 1.445369 0.000000 5 H 3.380598 3.796134 1.096371 2.194052 0.000000 6 H 2.167645 1.092776 3.796816 3.383978 4.886193 7 C 2.867696 2.496730 1.501634 2.507301 2.223130 8 C 2.501850 1.480771 2.500515 2.896912 3.486863 9 S 2.734663 2.172344 2.821579 3.044388 3.592110 10 O 2.878831 2.769971 1.691428 2.446946 2.160125 11 C 4.171591 3.764779 2.481854 3.665364 2.708197 12 C 3.696903 2.470330 3.763209 4.224080 4.663479 13 H 4.875186 4.232548 3.488014 4.577972 3.787796 14 H 4.812236 4.630752 2.754168 4.028900 2.532631 15 H 4.605786 3.473368 4.227562 4.925913 4.962956 16 H 4.076623 2.746079 4.629424 4.873101 5.599339 17 H 2.157633 3.417987 2.197892 1.083348 2.514684 18 H 1.090563 2.183866 3.405044 2.151354 4.311032 19 O 3.148621 2.890797 3.900723 3.678833 4.628786 6 7 8 9 10 6 H 0.000000 7 C 3.477382 0.000000 8 C 2.191107 1.487742 0.000000 9 S 2.714661 3.089081 2.727611 0.000000 10 O 3.689940 2.387128 2.842544 1.547534 0.000000 11 C 4.663241 1.336938 2.501171 4.209658 3.345705 12 C 2.677528 2.488674 1.340137 3.623516 3.954919 13 H 4.964596 2.132393 2.793099 4.817500 4.187214 14 H 5.601474 2.134830 3.498724 4.846325 3.704093 15 H 3.756193 2.775943 2.136843 4.395904 4.500103 16 H 2.499990 3.487228 2.133538 3.996979 4.662563 17 H 4.306306 3.450933 3.970671 3.879062 3.169765 18 H 2.471618 3.946191 3.451258 3.434379 3.788387 19 O 3.071197 4.402754 3.900395 1.437619 2.677563 11 12 13 14 15 11 C 0.000000 12 C 2.981564 0.000000 13 H 1.082173 2.757605 0.000000 14 H 1.080838 4.061229 1.804114 0.000000 15 H 2.753439 1.079103 2.159117 3.781659 0.000000 16 H 4.060321 1.079238 3.783395 5.140277 1.798769 17 H 4.468205 5.290507 5.439304 4.634518 5.966123 18 H 5.235927 4.516521 5.910168 5.864602 5.487728 19 O 5.596436 4.750153 6.221971 6.207828 5.632978 16 17 18 19 16 H 0.000000 17 H 5.930412 0.000000 18 H 4.703742 2.528396 0.000000 19 O 4.890446 4.283404 3.417428 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): 1.5838470 0.9596466 0.8664993 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 349.1419608015 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000231 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) = -0.558185608179E-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=1.01D-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=5.12D-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=9.93D-08 Max=9.37D-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 0.000745661 -0.004447461 0.001048632 2 6 0.011903917 -0.000788122 -0.019338013 3 6 0.020908585 0.011085535 -0.022150742 4 6 0.003775510 0.002046091 0.002417008 5 1 0.000657252 0.000305945 -0.000508620 6 1 0.000437390 -0.000250899 -0.000568409 7 6 -0.000389629 0.001143456 -0.000930559 8 6 -0.000221327 0.000671417 -0.000412882 9 16 -0.011268440 0.012268377 0.017455999 10 8 -0.021766159 -0.018575408 0.016263057 11 6 -0.000445884 -0.000968277 0.001214227 12 6 -0.000386910 0.000364686 0.001078024 13 1 -0.000311950 -0.000253403 0.000512031 14 1 0.000164308 -0.000040042 -0.000139954 15 1 -0.000221620 -0.000012805 0.000369565 16 1 0.000086423 0.000072283 -0.000101101 17 1 -0.001722475 -0.000132440 0.000615112 18 1 -0.001358035 0.000445751 0.000996647 19 8 -0.000586617 -0.002934684 0.002179979 ------------------------------------------------------------------- Cartesian Forces: Max 0.022150742 RMS 0.007617405 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 = 0.000009399 at pt 28 Maximum DWI gradient std dev = 0.004709969 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51588 # 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 0.521518 -0.401198 1.749414 2 6 0 0.214093 0.821918 1.047806 3 6 0 -0.621198 -1.493562 -0.047999 4 6 0 0.091658 -1.580401 1.219584 5 1 0 -0.879740 -2.430117 -0.559655 6 1 0 0.596744 1.750696 1.479796 7 6 0 -1.612501 -0.366764 -0.168689 8 6 0 -1.103726 0.920839 0.375436 9 16 0 1.322837 0.394319 -0.737377 10 8 0 0.513662 -0.902177 -1.077443 11 6 0 -2.784383 -0.516919 -0.793074 12 6 0 -1.731480 2.091288 0.199247 13 1 0 -3.489280 0.291778 -0.935683 14 1 0 -3.129323 -1.455721 -1.202727 15 1 0 -2.662827 2.196696 -0.335822 16 1 0 -1.363477 3.027578 0.590106 17 1 0 0.369046 -2.548463 1.617635 18 1 0 1.182064 -0.361721 2.615443 19 8 0 2.704146 0.478040 -0.341752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443184 0.000000 3 C 2.393690 2.694429 0.000000 4 C 1.362358 2.411564 1.456870 0.000000 5 H 3.378140 3.788949 1.098076 2.198027 0.000000 6 H 2.170024 1.093465 3.787182 3.379206 4.880426 7 C 2.869555 2.495851 1.505630 2.510852 2.224235 8 C 2.505398 1.482738 2.498292 2.897884 3.486183 9 S 2.731134 2.144536 2.796177 3.040563 3.586135 10 O 2.870916 2.752986 1.642375 2.431956 2.131730 11 C 4.172124 3.764596 2.487638 3.667888 2.709701 12 C 3.700203 2.473177 3.760984 4.224479 4.663099 13 H 4.876112 4.234412 3.493039 4.579667 3.789434 14 H 4.812047 4.629359 2.761435 4.032103 2.534485 15 H 4.608397 3.475789 4.227186 4.926758 4.963557 16 H 4.080896 2.750118 4.625890 4.873103 5.598427 17 H 2.156701 3.421723 2.206294 1.082835 2.512780 18 H 1.089902 2.189854 3.409800 2.150021 4.313994 19 O 3.147999 2.872192 3.877036 3.674241 4.620508 6 7 8 9 10 6 H 0.000000 7 C 3.475904 0.000000 8 C 2.190861 1.487564 0.000000 9 S 2.698671 3.085266 2.720990 0.000000 10 O 3.685662 2.373409 2.837286 1.565666 0.000000 11 C 4.662621 1.336304 2.501434 4.207460 3.332626 12 C 2.678887 2.488283 1.339801 3.617433 3.953661 13 H 4.965740 2.131726 2.793854 4.817293 4.179614 14 H 5.600055 2.134434 3.498811 4.843648 3.686929 15 H 3.757684 2.775328 2.136468 4.392645 4.499234 16 H 2.502887 3.487025 2.133519 3.989053 4.663405 17 H 4.307391 3.446345 3.968397 3.887900 3.161426 18 H 2.468725 3.944745 3.447815 3.439887 3.791604 19 O 3.062487 4.401941 3.900041 1.439285 2.691553 11 12 13 14 15 11 C 0.000000 12 C 2.982624 0.000000 13 H 1.082223 2.759739 0.000000 14 H 1.080809 4.062113 1.804060 0.000000 15 H 2.754553 1.079267 2.161382 3.782762 0.000000 16 H 4.061480 1.079276 3.785720 5.141248 1.798894 17 H 4.459014 5.286901 5.428912 4.624620 5.960267 18 H 5.232091 4.510432 5.904152 5.862023 5.480754 19 O 5.596212 4.750792 6.224626 6.205648 5.635443 16 17 18 19 16 H 0.000000 17 H 5.928717 0.000000 18 H 4.697778 2.537412 0.000000 19 O 4.890200 4.295534 3.430297 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): 1.5880018 0.9628067 0.8676680 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 349.3843602949 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.103365466794E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=9.06D-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=4.39D-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=9.45D-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 0.000840325 -0.003943754 0.001186215 2 6 0.013269376 -0.001208325 -0.021021619 3 6 0.021690111 0.011407403 -0.022551367 4 6 0.003516597 0.001862114 0.002015442 5 1 0.000619908 0.000323010 -0.000475926 6 1 0.000566538 -0.000267824 -0.000739238 7 6 -0.000263790 0.001182083 -0.001011683 8 6 -0.000089243 0.000672225 -0.000724999 9 16 -0.012769885 0.014333040 0.019487001 10 8 -0.021844800 -0.020142195 0.015904810 11 6 -0.000503224 -0.001142151 0.001496882 12 6 -0.000326893 0.000395876 0.001392144 13 1 -0.000365616 -0.000306906 0.000597551 14 1 0.000200672 -0.000051717 -0.000155907 15 1 -0.000269015 -0.000029576 0.000479974 16 1 0.000116989 0.000085695 -0.000131270 17 1 -0.001960094 -0.000120077 0.000646052 18 1 -0.001568330 0.000532309 0.001111253 19 8 -0.000859628 -0.003581230 0.002494683 ------------------------------------------------------------------- Cartesian Forces: Max 0.022551367 RMS 0.008046401 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 = 0.000010601 at pt 19 Maximum DWI gradient std dev = 0.004272125 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.81905 # 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 0.522137 -0.404389 1.750319 2 6 0 0.225578 0.820787 1.029758 3 6 0 -0.603289 -1.484166 -0.066570 4 6 0 0.094450 -1.578726 1.221169 5 1 0 -0.873966 -2.427085 -0.564235 6 1 0 0.603049 1.748099 1.471578 7 6 0 -1.612643 -0.365779 -0.169570 8 6 0 -1.103683 0.921396 0.374670 9 16 0 1.318618 0.399089 -0.731028 10 8 0 0.500411 -0.914991 -1.067896 11 6 0 -2.784804 -0.517955 -0.791688 12 6 0 -1.731709 2.091616 0.200562 13 1 0 -3.493206 0.288549 -0.929353 14 1 0 -3.127178 -1.456359 -1.204326 15 1 0 -2.665732 2.196312 -0.330414 16 1 0 -1.362128 3.028473 0.588673 17 1 0 0.348986 -2.550277 1.624501 18 1 0 1.166097 -0.356102 2.627392 19 8 0 2.703498 0.475575 -0.340102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451969 0.000000 3 C 2.394491 2.683610 0.000000 4 C 1.357197 2.410705 1.467669 0.000000 5 H 3.376028 3.781334 1.100015 2.201184 0.000000 6 H 2.171969 1.094347 3.777391 3.374780 4.874246 7 C 2.871367 2.495071 1.510030 2.513873 2.224946 8 C 2.508666 1.485327 2.496360 2.898740 3.485203 9 S 2.727095 2.114931 2.771621 3.036678 3.580853 10 O 2.864180 2.736533 1.595234 2.417678 2.104523 11 C 4.172595 3.764611 2.493665 3.669732 2.710685 12 C 3.702919 2.476599 3.759110 4.224679 4.662542 13 H 4.876862 4.236832 3.498361 4.580692 3.790566 14 H 4.811867 4.627904 2.768623 4.034462 2.535545 15 H 4.610380 3.478765 4.227197 4.927162 4.963960 16 H 4.084657 2.754858 4.622671 4.873187 5.597376 17 H 2.156536 3.425350 2.214304 1.082302 2.510249 18 H 1.089162 2.195924 3.414775 2.149582 4.317096 19 O 3.146830 2.852328 3.853602 3.669449 4.612367 6 7 8 9 10 6 H 0.000000 7 C 3.474354 0.000000 8 C 2.190794 1.487299 0.000000 9 S 2.680176 3.080998 2.713469 0.000000 10 O 3.681238 2.360852 2.833096 1.584219 0.000000 11 C 4.662072 1.335721 2.501658 4.205083 3.320627 12 C 2.680407 2.487964 1.339457 3.610679 3.953610 13 H 4.967299 2.131181 2.794780 4.817178 4.173329 14 H 5.598536 2.133987 3.498783 4.840641 3.670299 15 H 3.759388 2.774739 2.136013 4.389254 4.499839 16 H 2.506153 3.486924 2.133627 3.980160 4.665210 17 H 4.308592 3.440742 3.965456 3.897110 3.153743 18 H 2.465885 3.942649 3.443641 3.445659 3.796136 19 O 3.051785 4.400685 3.899267 1.441030 2.704986 11 12 13 14 15 11 C 0.000000 12 C 2.983862 0.000000 13 H 1.082236 2.762360 0.000000 14 H 1.080783 4.063148 1.803965 0.000000 15 H 2.755757 1.079489 2.164024 3.784000 0.000000 16 H 4.062826 1.079315 3.788546 5.142369 1.799054 17 H 4.448476 5.282430 5.416968 4.613310 5.953178 18 H 5.227421 4.503122 5.897043 5.858740 5.472326 19 O 5.595756 4.751312 6.227466 6.202906 5.638232 16 17 18 19 16 H 0.000000 17 H 5.926492 0.000000 18 H 4.690805 2.547129 0.000000 19 O 4.889706 4.308036 3.444025 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): 1.5921259 0.9660454 0.8688065 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 349.6284448961 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.151150801141E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=8.80D-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=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-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 0.000795833 -0.003034128 0.001094373 2 6 0.013846106 -0.001638772 -0.021391549 3 6 0.020084575 0.010406942 -0.020559410 4 6 0.002857910 0.001601803 0.001424344 5 1 0.000520074 0.000301856 -0.000399871 6 1 0.000692577 -0.000264360 -0.000905194 7 6 -0.000015719 0.001141238 -0.001071888 8 6 0.000220642 0.000637275 -0.001124509 9 16 -0.013728084 0.015715422 0.020421175 10 8 -0.019190315 -0.019869526 0.013606442 11 6 -0.000520699 -0.001309556 0.001777079 12 6 -0.000207895 0.000387934 0.001732664 13 1 -0.000403674 -0.000354088 0.000667336 14 1 0.000230015 -0.000065773 -0.000157925 15 1 -0.000311397 -0.000048856 0.000601661 16 1 0.000150245 0.000093233 -0.000155119 17 1 -0.002071013 -0.000073763 0.000629183 18 1 -0.001698141 0.000595666 0.001127950 19 8 -0.001251041 -0.004222547 0.002683257 ------------------------------------------------------------------- Cartesian Forces: Max 0.021391549 RMS 0.007793803 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= -0.0014151779 Current lowest Hessian eigenvalue = 0.0001625357 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010719 at pt 19 Maximum DWI gradient std dev = 0.004578941 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12216 # 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 0.522696 -0.406870 1.751102 2 6 0 0.238192 0.819191 1.010421 3 6 0 -0.586351 -1.475457 -0.083916 4 6 0 0.096702 -1.577170 1.222305 5 1 0 -0.869090 -2.424242 -0.568142 6 1 0 0.611161 1.745406 1.460995 7 6 0 -1.612526 -0.364789 -0.170568 8 6 0 -1.103272 0.921958 0.373438 9 16 0 1.313815 0.404623 -0.724023 10 8 0 0.488720 -0.928097 -1.059709 11 6 0 -2.785260 -0.519227 -0.789933 12 6 0 -1.731819 2.091941 0.202312 13 1 0 -3.497768 0.284593 -0.921863 14 1 0 -3.124599 -1.457219 -1.205971 15 1 0 -2.669342 2.195685 -0.323203 16 1 0 -1.360281 3.029503 0.586928 17 1 0 0.326825 -2.551699 1.631648 18 1 0 1.147957 -0.349464 2.640082 19 8 0 2.702497 0.472463 -0.338218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460402 0.000000 3 C 2.395653 2.672611 0.000000 4 C 1.353033 2.409867 1.477538 0.000000 5 H 3.374278 3.773300 1.102093 2.203631 0.000000 6 H 2.173541 1.095444 3.767591 3.370631 4.867701 7 C 2.872936 2.494334 1.514638 2.516232 2.225334 8 C 2.511477 1.488568 2.494790 2.899336 3.484031 9 S 2.722248 2.082578 2.748649 3.032666 3.576569 10 O 2.858932 2.720518 1.551629 2.404696 2.079359 11 C 4.172776 3.764824 2.499607 3.670701 2.711085 12 C 3.704813 2.480701 3.757705 4.224481 4.661953 13 H 4.877191 4.239919 3.503752 4.580811 3.791155 14 H 4.811474 4.626316 2.775255 4.035801 2.535602 15 H 4.611414 3.482390 4.227693 4.926867 4.964335 16 H 4.087733 2.760425 4.619920 4.873186 5.596320 17 H 2.157065 3.428801 2.221563 1.081769 2.507096 18 H 1.088362 2.202095 3.419920 2.149998 4.320403 19 O 3.144839 2.830520 3.830872 3.664204 4.604345 6 7 8 9 10 6 H 0.000000 7 C 3.472709 0.000000 8 C 2.190920 1.486943 0.000000 9 S 2.658144 3.076001 2.704508 0.000000 10 O 3.676488 2.350132 2.830380 1.603000 0.000000 11 C 4.661643 1.335204 2.501905 4.202411 3.310423 12 C 2.682149 2.487728 1.339110 3.602919 3.955264 13 H 4.969435 2.130792 2.796006 4.817144 4.169137 14 H 5.596912 2.133501 3.498682 4.837173 3.654782 15 H 3.761357 2.774199 2.135477 4.385669 4.502644 16 H 2.509877 3.486925 2.133865 3.969808 4.668277 17 H 4.309882 3.433896 3.961636 3.906811 3.147331 18 H 2.463104 3.939576 3.438346 3.451574 3.802350 19 O 3.038296 4.398695 3.897740 1.442874 2.717153 11 12 13 14 15 11 C 0.000000 12 C 2.985379 0.000000 13 H 1.082220 2.765655 0.000000 14 H 1.080772 4.064435 1.803852 0.000000 15 H 2.757176 1.079758 2.167246 3.785531 0.000000 16 H 4.064455 1.079349 3.792075 5.143732 1.799231 17 H 4.436222 5.276780 5.403006 4.600249 5.944418 18 H 5.221496 4.494029 5.888314 5.854399 5.461741 19 O 5.594906 4.751635 6.230507 6.199331 5.641486 16 17 18 19 16 H 0.000000 17 H 5.923477 0.000000 18 H 4.682321 2.557545 0.000000 19 O 4.888815 4.320849 3.458674 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): 1.5962670 0.9694343 0.8699311 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 349.8736506348 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.195172392625E-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=9.60D-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=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-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=8.96D-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 0.000592118 -0.001918253 0.000753309 2 6 0.013535016 -0.001970479 -0.020439486 3 6 0.016246300 0.008168940 -0.016522637 4 6 0.001893698 0.001348047 0.000857592 5 1 0.000367778 0.000236919 -0.000288377 6 1 0.000790922 -0.000239029 -0.001030623 7 6 0.000307793 0.001026108 -0.001101855 8 6 0.000704917 0.000578624 -0.001579452 9 16 -0.013993933 0.016383026 0.020076590 10 8 -0.014100330 -0.017836344 0.009641909 11 6 -0.000502545 -0.001457955 0.002039179 12 6 -0.000033718 0.000331252 0.002087750 13 1 -0.000417500 -0.000388182 0.000708733 14 1 0.000244452 -0.000082140 -0.000138461 15 1 -0.000342325 -0.000067607 0.000727209 16 1 0.000184325 0.000091865 -0.000166323 17 1 -0.002031201 0.000004899 0.000580095 18 1 -0.001725380 0.000628655 0.001033548 19 8 -0.001720388 -0.004838347 0.002761300 ------------------------------------------------------------------- Cartesian Forces: Max 0.020439486 RMS 0.006958181 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 = 0.000009796 at pt 29 Maximum DWI gradient std dev = 0.005450737 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42510 # 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 0.523050 -0.408521 1.751529 2 6 0 0.252237 0.817058 0.989338 3 6 0 -0.571377 -1.468087 -0.099271 4 6 0 0.098161 -1.575603 1.223092 5 1 0 -0.865495 -2.421952 -0.571156 6 1 0 0.621651 1.742648 1.447350 7 6 0 -1.612016 -0.363794 -0.171762 8 6 0 -1.102193 0.922549 0.371474 9 16 0 1.308198 0.411277 -0.716189 10 8 0 0.479746 -0.941331 -1.053686 11 6 0 -2.785767 -0.520870 -0.787594 12 6 0 -1.731730 2.092231 0.204769 13 1 0 -3.503150 0.279637 -0.912761 14 1 0 -3.121517 -1.458468 -1.207471 15 1 0 -2.673960 2.194735 -0.313152 16 1 0 -1.357652 3.030658 0.584867 17 1 0 0.302274 -2.552412 1.639451 18 1 0 1.127142 -0.341444 2.653354 19 8 0 2.700929 0.468303 -0.335963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468441 0.000000 3 C 2.397063 2.661822 0.000000 4 C 1.349762 2.408985 1.486097 0.000000 5 H 3.372956 3.765057 1.104102 2.205508 0.000000 6 H 2.174805 1.096795 3.758214 3.366768 4.861056 7 C 2.873944 2.493593 1.519094 2.517698 2.225494 8 C 2.513506 1.492436 2.493693 2.899459 3.482853 9 S 2.716277 2.046590 2.728625 3.028645 3.573956 10 O 2.855695 2.705113 1.514345 2.394081 2.057851 11 C 4.172293 3.765236 2.504901 3.670471 2.710793 12 C 3.705437 2.485506 3.756957 4.223564 4.661574 13 H 4.876709 4.243788 3.508789 4.579654 3.791108 14 H 4.810502 4.624522 2.780542 4.035800 2.534330 15 H 4.610935 3.486704 4.228814 4.925459 4.964969 16 H 4.089754 2.766833 4.617897 4.872818 5.595495 17 H 2.158140 3.431978 2.227595 1.081283 2.503496 18 H 1.087527 2.208288 3.425089 2.151185 4.323954 19 O 3.141593 2.806091 3.809674 3.658225 4.596550 6 7 8 9 10 6 H 0.000000 7 C 3.471007 0.000000 8 C 2.191281 1.486507 0.000000 9 S 2.631501 3.069981 2.693397 0.000000 10 O 3.671384 2.342394 2.829780 1.621660 0.000000 11 C 4.661436 1.334770 2.502262 4.199350 3.303206 12 C 2.684142 2.487603 1.338755 3.593735 3.959398 13 H 4.972375 2.130604 2.797712 4.817161 4.168224 14 H 5.595223 2.132978 3.498567 4.833184 3.641453 15 H 3.763616 2.773768 2.134859 4.381865 4.508788 16 H 2.514058 3.487046 2.134226 3.957355 4.673069 17 H 4.311200 3.425645 3.956721 3.917189 3.143257 18 H 2.460367 3.935068 3.431412 3.457339 3.810660 19 O 3.021185 4.395548 3.894938 1.444827 2.726875 11 12 13 14 15 11 C 0.000000 12 C 2.987320 0.000000 13 H 1.082182 2.769892 0.000000 14 H 1.080793 4.066127 1.803748 0.000000 15 H 2.759005 1.080068 2.171333 3.787612 0.000000 16 H 4.066511 1.079376 3.796599 5.145478 1.799409 17 H 4.421957 5.269553 5.386608 4.585196 5.933467 18 H 5.213748 4.482353 5.877289 5.848487 5.448003 19 O 5.593413 4.751631 6.233690 6.194582 5.645399 16 17 18 19 16 H 0.000000 17 H 5.919304 0.000000 18 H 4.671607 2.568420 0.000000 19 O 4.887297 4.333650 3.473977 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): 1.6003996 0.9730347 0.8710502 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 350.1139027458 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.232498213496E-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=4.13D-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=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-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 0.000239878 -0.000783076 0.000204663 2 6 0.012221605 -0.002058663 -0.018120120 3 6 0.011053606 0.005169284 -0.011388126 4 6 0.000724329 0.001142274 0.000494117 5 1 0.000193673 0.000139753 -0.000161305 6 1 0.000826178 -0.000190133 -0.001065529 7 6 0.000652081 0.000830327 -0.001104144 8 6 0.001299265 0.000504928 -0.002043298 9 16 -0.013374503 0.016265052 0.018199239 10 8 -0.007625866 -0.014514555 0.004893831 11 6 -0.000458489 -0.001562881 0.002261981 12 6 0.000185001 0.000223503 0.002434838 13 1 -0.000397280 -0.000400252 0.000705629 14 1 0.000233921 -0.000100196 -0.000088081 15 1 -0.000351341 -0.000081755 0.000841841 16 1 0.000215157 0.000078609 -0.000156359 17 1 -0.001826676 0.000106379 0.000516894 18 1 -0.001624042 0.000622558 0.000824275 19 8 -0.002186496 -0.005391155 0.002749657 ------------------------------------------------------------------- Cartesian Forces: Max 0.018199239 RMS 0.005781765 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 = 0.000007790 at pt 33 Maximum DWI gradient std dev = 0.006715150 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72766 # 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 0.522934 -0.409106 1.751241 2 6 0 0.267492 0.814507 0.966779 3 6 0 -0.559605 -1.462916 -0.111691 4 6 0 0.098317 -1.573885 1.223730 5 1 0 -0.863588 -2.420714 -0.573018 6 1 0 0.634643 1.740034 1.430587 7 6 0 -1.610906 -0.362867 -0.173272 8 6 0 -1.100035 0.923179 0.368400 9 16 0 1.301669 0.419394 -0.707693 10 8 0 0.475035 -0.954320 -1.050738 11 6 0 -2.786336 -0.523047 -0.784376 12 6 0 -1.731300 2.092428 0.208321 13 1 0 -3.509354 0.273481 -0.901768 14 1 0 -3.118070 -1.460361 -1.208239 15 1 0 -2.679847 2.193413 -0.298961 16 1 0 -1.353877 3.031837 0.582711 17 1 0 0.275841 -2.551891 1.648370 18 1 0 1.103908 -0.331811 2.666337 19 8 0 2.698533 0.462534 -0.333162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475758 0.000000 3 C 2.398524 2.652138 0.000000 4 C 1.347322 2.408124 1.492824 0.000000 5 H 3.372119 3.757255 1.105715 2.206962 0.000000 6 H 2.175799 1.098417 3.750165 3.363405 4.854993 7 C 2.873875 2.492850 1.522871 2.517861 2.225538 8 C 2.514212 1.496661 2.493191 2.898787 3.481924 9 S 2.709095 2.007360 2.713420 3.025163 3.573890 10 O 2.854933 2.691133 1.486930 2.387254 2.042165 11 C 4.170564 3.765827 2.508822 3.668511 2.709755 12 C 3.704031 2.490684 3.757093 4.221422 4.661745 13 H 4.874806 4.248381 3.512879 4.576658 3.790362 14 H 4.808385 4.622526 2.783553 4.033919 2.531496 15 H 4.608063 3.491459 4.230749 4.922329 4.966294 16 H 4.089984 2.773607 4.616911 4.871596 5.595213 17 H 2.159436 3.434716 2.231961 1.080893 2.500014 18 H 1.086695 2.214076 3.429885 2.152923 4.327583 19 O 3.136514 2.779153 3.791025 3.651306 4.589047 6 7 8 9 10 6 H 0.000000 7 C 3.469445 0.000000 8 C 2.191940 1.486039 0.000000 9 S 2.600241 3.062782 2.679544 0.000000 10 O 3.666333 2.338999 2.831925 1.639541 0.000000 11 C 4.661619 1.334444 2.502813 4.195934 3.300528 12 C 2.686225 2.487685 1.338381 3.582879 3.966840 13 H 4.976281 2.130669 2.800046 4.817147 4.171936 14 H 5.593638 2.132415 3.498502 4.828884 3.631981 15 H 3.765998 2.773625 2.134168 4.377977 4.519588 16 H 2.518305 3.487347 2.134667 3.942325 4.680013 17 H 4.312399 3.416142 3.950630 3.928345 3.142785 18 H 2.457605 3.928684 3.422408 3.462296 3.820949 19 O 3.000410 4.390685 3.890180 1.446846 2.732460 11 12 13 14 15 11 C 0.000000 12 C 2.989859 0.000000 13 H 1.082125 2.775310 0.000000 14 H 1.080863 4.068425 1.803673 0.000000 15 H 2.761543 1.080406 2.176602 3.790631 0.000000 16 H 4.069160 1.079401 3.802406 5.147788 1.799583 17 H 4.405836 5.260423 5.367834 4.568401 5.919975 18 H 5.203651 4.467345 5.863441 5.840467 5.430152 19 O 5.590953 4.751124 6.236740 6.188389 5.650141 16 17 18 19 16 H 0.000000 17 H 5.913513 0.000000 18 H 4.657931 2.578897 0.000000 19 O 4.884892 4.345419 3.488669 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): 1.6043466 0.9768484 0.8721672 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 350.3368234250 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000424 -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) = -0.262094650706E-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=3.18D-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=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.31D-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 -0.000205436 0.000176087 -0.000406551 2 6 0.009879830 -0.001748432 -0.014480660 3 6 0.006248011 0.002369007 -0.006759478 4 6 -0.000482376 0.001007838 0.000394956 5 1 0.000059041 0.000044863 -0.000060038 6 1 0.000756675 -0.000119240 -0.000955981 7 6 0.000966573 0.000553890 -0.001113782 8 6 0.001820528 0.000420758 -0.002420746 9 16 -0.011718863 0.015214147 0.014607897 10 8 -0.001712515 -0.010834222 0.000966617 11 6 -0.000396473 -0.001595991 0.002417834 12 6 0.000407829 0.000086548 0.002721074 13 1 -0.000337657 -0.000381085 0.000648597 14 1 0.000189624 -0.000118544 -0.000001647 15 1 -0.000323528 -0.000084561 0.000915966 16 1 0.000233432 0.000052154 -0.000114247 17 1 -0.001483375 0.000203155 0.000451663 18 1 -0.001378536 0.000567699 0.000532689 19 8 -0.002522784 -0.005814071 0.002655837 ------------------------------------------------------------------- Cartesian Forces: Max 0.015214147 RMS 0.004567575 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 = 0.000005154 at pt 33 Maximum DWI gradient std dev = 0.007475287 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02975 # 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 0.521980 -0.408387 1.749907 2 6 0 0.282652 0.812117 0.944497 3 6 0 -0.551278 -1.460315 -0.121081 4 6 0 0.096500 -1.571840 1.224493 5 1 0 -0.862998 -2.420790 -0.573992 6 1 0 0.648860 1.738069 1.412472 7 6 0 -1.608921 -0.362170 -0.175332 8 6 0 -1.096534 0.923830 0.363881 9 16 0 1.294513 0.429026 -0.699443 10 8 0 0.475494 -0.966696 -1.050875 11 6 0 -2.786964 -0.525909 -0.779942 12 6 0 -1.730389 2.092472 0.213400 13 1 0 -3.515988 0.266212 -0.888989 14 1 0 -3.114832 -1.463230 -1.207086 15 1 0 -2.686897 2.191890 -0.279746 16 1 0 -1.348731 3.032778 0.581274 17 1 0 0.249026 -2.549590 1.658638 18 1 0 1.079996 -0.320890 2.677372 19 8 0 2.695107 0.454497 -0.329667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481753 0.000000 3 C 2.399798 2.644777 0.000000 4 C 1.345628 2.407551 1.497539 0.000000 5 H 3.371711 3.751002 1.106711 2.208144 0.000000 6 H 2.176519 1.100225 3.744567 3.360943 4.850553 7 C 2.872180 2.492191 1.525606 2.516202 2.225589 8 C 2.513057 1.500583 2.493319 2.896956 3.481469 9 S 2.701366 1.968034 2.703896 3.023281 3.576596 10 O 2.856264 2.680088 1.470523 2.384772 2.033069 11 C 4.166901 3.766504 2.511077 3.664164 2.708253 12 C 3.699772 2.495224 3.758254 4.217465 4.662819 13 H 4.870732 4.253157 3.515691 4.571138 3.789137 14 H 4.804467 4.620543 2.784103 4.029520 2.527546 15 H 4.601936 3.495821 4.233751 4.916879 4.968904 16 H 4.087405 2.779330 4.617047 4.868771 5.595711 17 H 2.160460 3.436889 2.234817 1.080621 2.497563 18 H 1.085923 2.218630 3.433756 2.154762 4.330840 19 O 3.129166 2.751604 3.774789 3.643380 4.581166 6 7 8 9 10 6 H 0.000000 7 C 3.468386 0.000000 8 C 2.192927 1.485627 0.000000 9 S 2.567225 3.054605 2.663192 0.000000 10 O 3.662497 2.340259 2.836705 1.655999 0.000000 11 C 4.662314 1.334223 2.503524 4.192474 3.303231 12 C 2.687788 2.488199 1.337961 3.570765 3.977790 13 H 4.980868 2.130979 2.802838 4.816985 4.180693 14 H 5.592476 2.131811 3.498503 4.825003 3.627864 15 H 3.767868 2.774195 2.133421 4.374409 4.535639 16 H 2.521415 3.487955 2.135070 3.925111 4.689083 17 H 4.313292 3.405909 3.943548 3.940272 3.146157 18 H 2.454620 3.920446 3.411575 3.465728 3.831751 19 O 2.978210 4.383540 3.883017 1.448809 2.732510 11 12 13 14 15 11 C 0.000000 12 C 2.993159 0.000000 13 H 1.082045 2.781878 0.000000 14 H 1.080980 4.071545 1.803630 0.000000 15 H 2.765256 1.080733 2.183301 3.795127 0.000000 16 H 4.072552 1.079431 3.809536 5.150867 1.799760 17 H 4.388530 5.249336 5.347380 4.550615 5.904118 18 H 5.191188 4.449015 5.846937 5.830140 5.408150 19 O 5.587222 4.750042 6.239070 6.180853 5.655704 16 17 18 19 16 H 0.000000 17 H 5.905623 0.000000 18 H 4.641059 2.587554 0.000000 19 O 4.881595 4.354448 3.500299 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): 1.6077849 0.9807891 0.8733052 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 350.5331327862 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000443 -0.000006 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) = -0.284572393959E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=3.69D-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=2.49D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-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 -0.000640322 0.000791701 -0.000825515 2 6 0.006834465 -0.001019396 -0.010003386 3 6 0.003321721 0.000639289 -0.003885231 4 6 -0.001446594 0.000956254 0.000427259 5 1 0.000018137 -0.000013116 -0.000026202 6 1 0.000570129 -0.000039831 -0.000698793 7 6 0.001206784 0.000256145 -0.001190672 8 6 0.001979604 0.000334736 -0.002550489 9 16 -0.009137526 0.013152220 0.009664752 10 8 0.001960292 -0.007668070 -0.000861760 11 6 -0.000318396 -0.001552194 0.002479394 12 6 0.000539057 -0.000020573 0.002858288 13 1 -0.000250145 -0.000330585 0.000553530 14 1 0.000115548 -0.000135058 0.000107829 15 1 -0.000249577 -0.000067040 0.000906139 16 1 0.000224476 0.000016776 -0.000031867 17 1 -0.001095633 0.000257457 0.000377570 18 1 -0.001025104 0.000461998 0.000251654 19 8 -0.002606917 -0.006020713 0.002447499 ------------------------------------------------------------------- Cartesian Forces: Max 0.013152220 RMS 0.003446771 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 = 0.000003180 at pt 33 Maximum DWI gradient std dev = 0.007828561 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33177 # 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 0.519761 -0.406273 1.747583 2 6 0 0.295748 0.810908 0.925084 3 6 0 -0.544832 -1.459615 -0.128826 4 6 0 0.092210 -1.569180 1.225523 5 1 0 -0.862039 -2.421870 -0.575324 6 1 0 0.661629 1.737434 1.396322 7 6 0 -1.605712 -0.361844 -0.178443 8 6 0 -1.091966 0.924482 0.357870 9 16 0 1.287342 0.439907 -0.692931 10 8 0 0.480821 -0.978410 -1.052693 11 6 0 -2.787655 -0.529672 -0.773870 12 6 0 -1.729059 2.092420 0.220436 13 1 0 -3.522531 0.258034 -0.874382 14 1 0 -3.112738 -1.467522 -1.202330 15 1 0 -2.694504 2.190831 -0.255757 16 1 0 -1.342476 3.033076 0.582359 17 1 0 0.222831 -2.545276 1.669970 18 1 0 1.057651 -0.309639 2.685227 19 8 0 2.690582 0.443352 -0.325415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486007 0.000000 3 C 2.400792 2.640564 0.000000 4 C 1.344508 2.407594 1.500696 0.000000 5 H 3.371632 3.747339 1.107210 2.209235 0.000000 6 H 2.176922 1.101991 3.742025 3.359629 4.848583 7 C 2.868656 2.491720 1.527426 2.512313 2.225819 8 C 2.509956 1.503457 2.494022 2.893691 3.481635 9 S 2.694682 1.933617 2.698751 3.024109 3.580982 10 O 2.858392 2.673483 1.461866 2.385434 2.028480 11 C 4.160764 3.767091 2.512196 3.656743 2.706996 12 C 3.692267 2.497728 3.760496 4.211239 4.665165 13 H 4.863757 4.257112 3.517508 4.562309 3.788078 14 H 4.798259 4.618973 2.783274 4.022001 2.523798 15 H 4.592366 3.498597 4.238273 4.908936 4.973636 16 H 4.081029 2.781954 4.618040 4.863409 5.597096 17 H 2.160908 3.438625 2.236880 1.080443 2.496701 18 H 1.085283 2.221312 3.436465 2.156214 4.333350 19 O 3.119559 2.726550 3.758701 3.634176 4.570894 6 7 8 9 10 6 H 0.000000 7 C 3.468095 0.000000 8 C 2.194167 1.485328 0.000000 9 S 2.537730 3.045860 2.645771 0.000000 10 O 3.661445 2.344800 2.843298 1.670786 0.000000 11 C 4.663375 1.334050 2.504148 4.189538 3.310897 12 C 2.687770 2.489524 1.337481 3.558611 3.991794 13 H 4.985169 2.131379 2.805395 4.816729 4.193736 14 H 5.592010 2.131196 3.498489 4.822704 3.629778 15 H 3.768098 2.776256 2.132676 4.371722 4.556521 16 H 2.521440 3.489068 2.135257 3.907279 4.699982 17 H 4.313818 3.395228 3.935672 3.953201 3.151908 18 H 2.451248 3.911117 3.400074 3.467929 3.840838 19 O 2.959000 4.373567 3.873763 1.450574 2.726424 11 12 13 14 15 11 C 0.000000 12 C 2.997439 0.000000 13 H 1.081955 2.789290 0.000000 14 H 1.081120 4.075785 1.803615 0.000000 15 H 2.770967 1.080985 2.191810 3.801904 0.000000 16 H 4.076896 1.079476 3.817800 5.155030 1.799943 17 H 4.370130 5.236339 5.325411 4.531852 5.886423 18 H 5.176886 4.428412 5.828476 5.817726 5.383345 19 O 5.582022 4.748748 6.240071 6.172434 5.661951 16 17 18 19 16 H 0.000000 17 H 5.895006 0.000000 18 H 4.621299 2.593404 0.000000 19 O 4.878143 4.359272 3.506769 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): 1.6103890 0.9847189 0.8745062 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 350.7048895361 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000046 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) = -0.300971277658E-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=9.21D-07 Max=9.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.05D-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=8.32D-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 -0.000965003 0.001030031 -0.000853490 2 6 0.003803690 -0.000142477 -0.005685193 3 6 0.002101655 -0.000002898 -0.002517690 4 6 -0.001909714 0.000950385 0.000390582 5 1 0.000054216 -0.000028822 -0.000051139 6 1 0.000324671 0.000023748 -0.000389071 7 6 0.001312764 0.000048944 -0.001337356 8 6 0.001608054 0.000279445 -0.002290215 9 16 -0.006096515 0.010262134 0.004556511 10 8 0.003460423 -0.005125298 -0.000941161 11 6 -0.000238208 -0.001456155 0.002419408 12 6 0.000458227 -0.000043916 0.002766762 13 1 -0.000162273 -0.000265931 0.000454578 14 1 0.000035577 -0.000145736 0.000205859 15 1 -0.000144244 -0.000026551 0.000779607 16 1 0.000175934 -0.000016833 0.000084884 17 1 -0.000760231 0.000259764 0.000277801 18 1 -0.000663150 0.000323099 0.000071933 19 8 -0.002395873 -0.005922933 0.002057389 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262134 RMS 0.002450584 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009033739 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30173 NET REACTION COORDINATE UP TO THIS POINT = 3.63350 # 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 0.515860 -0.402841 1.744957 2 6 0 0.304876 0.811786 0.910808 3 6 0 -0.538447 -1.459610 -0.136361 4 6 0 0.085565 -1.565596 1.226601 5 1 0 -0.858624 -2.423151 -0.578589 6 1 0 0.670128 1.738653 1.385070 7 6 0 -1.601072 -0.361795 -0.183253 8 6 0 -1.087440 0.925226 0.350976 9 16 0 1.281080 0.451236 -0.689635 10 8 0 0.490400 -0.988960 -1.054508 11 6 0 -2.788490 -0.534623 -0.765798 12 6 0 -1.727954 2.092510 0.229638 13 1 0 -3.528793 0.248971 -0.857503 14 1 0 -3.112631 -1.473728 -1.192530 15 1 0 -2.701634 2.191406 -0.229566 16 1 0 -1.336567 3.032308 0.588856 17 1 0 0.197782 -2.539200 1.681112 18 1 0 1.038290 -0.299427 2.690074 19 8 0 2.685224 0.428333 -0.320676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488502 0.000000 3 C 2.401600 2.639507 0.000000 4 C 1.343818 2.408270 1.502761 0.000000 5 H 3.371903 3.746579 1.107471 2.210341 0.000000 6 H 2.176996 1.103366 3.742231 3.359298 4.849088 7 C 2.863753 2.491365 1.528584 2.506307 2.226367 8 C 2.505497 1.504933 2.495263 2.889092 3.482540 9 S 2.691142 1.909028 2.695945 3.028007 3.585075 10 O 2.860278 2.671997 1.457062 2.387438 2.025653 11 C 4.152107 3.767325 2.512864 3.645923 2.706653 12 C 3.682074 2.497327 3.763833 4.202918 4.669064 13 H 4.853543 4.259191 3.518730 4.549695 3.787853 14 H 4.789737 4.618112 2.782466 4.011122 2.521681 15 H 4.580516 3.498986 4.244759 4.899384 4.981229 16 H 4.070418 2.780056 4.619553 4.854884 5.599410 17 H 2.160852 3.440050 2.238472 1.080314 2.497140 18 H 1.084838 2.222269 3.438148 2.156993 4.335049 19 O 3.108670 2.707331 3.740368 3.623264 4.555912 6 7 8 9 10 6 H 0.000000 7 C 3.468410 0.000000 8 C 2.195463 1.485141 0.000000 9 S 2.516964 3.037144 2.630100 0.000000 10 O 3.663839 2.350889 2.851153 1.682995 0.000000 11 C 4.664339 1.333863 2.504380 4.187974 3.322784 12 C 2.685337 2.492025 1.336986 3.548680 4.008189 13 H 4.987908 2.131608 2.806769 4.817050 4.210130 14 H 5.592199 2.130692 3.498399 4.823183 3.638115 15 H 3.765742 2.780685 2.132103 4.370568 4.580866 16 H 2.516809 3.490852 2.135052 3.892115 4.712648 17 H 4.314021 3.384203 3.927251 3.966949 3.157924 18 H 2.447928 3.902068 3.389673 3.470573 3.846756 19 O 2.947392 4.360679 3.864066 1.451990 2.713758 11 12 13 14 15 11 C 0.000000 12 C 3.002908 0.000000 13 H 1.081886 2.797058 0.000000 14 H 1.081243 4.081415 1.803642 0.000000 15 H 2.779627 1.081065 2.202624 3.811749 0.000000 16 H 4.082422 1.079557 3.826849 5.160630 1.800094 17 H 4.350117 5.221874 5.301492 4.511306 5.868213 18 H 5.161649 4.407632 5.808984 5.803770 5.358692 19 O 5.575568 4.748523 6.239740 6.163854 5.668771 16 17 18 19 16 H 0.000000 17 H 5.881237 0.000000 18 H 4.599514 2.596352 0.000000 19 O 4.876755 4.358988 3.508082 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): 1.6119521 0.9882817 0.8757001 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 350.8494176443 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 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) = -0.312576633503E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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=6.35D-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 -0.001127317 0.000995900 -0.000562950 2 6 0.001599218 0.000450612 -0.002664665 3 6 0.001619375 -0.000009407 -0.001821064 4 6 -0.001808483 0.000918011 0.000230958 5 1 0.000100061 -0.000015948 -0.000084256 6 1 0.000126173 0.000052125 -0.000165953 7 6 0.001191959 0.000004912 -0.001423842 8 6 0.000893231 0.000297496 -0.001697487 9 16 -0.003305027 0.007081899 0.000937850 10 8 0.003667484 -0.003043973 -0.000448703 11 6 -0.000183022 -0.001326177 0.002213702 12 6 0.000133432 -0.000005761 0.002444329 13 1 -0.000100976 -0.000212583 0.000372726 14 1 -0.000015048 -0.000143229 0.000253074 15 1 -0.000060904 0.000017515 0.000558042 16 1 0.000091926 -0.000036356 0.000198721 17 1 -0.000503387 0.000222046 0.000164902 18 1 -0.000397657 0.000196522 0.000012870 19 8 -0.001921039 -0.005443604 0.001481746 ------------------------------------------------------------------- Cartesian Forces: Max 0.007081899 RMS 0.001696611 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 = 0.000000946 at pt 33 Maximum DWI gradient std dev = 0.009979577 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30118 NET REACTION COORDINATE UP TO THIS POINT = 3.93468 # 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 0.510177 -0.398360 1.742962 2 6 0 0.309559 0.814637 0.901674 3 6 0 -0.531467 -1.459020 -0.144116 4 6 0 0.077821 -1.561069 1.227215 5 1 0 -0.852126 -2.423548 -0.584308 6 1 0 0.673763 1.741555 1.378468 7 6 0 -1.595553 -0.361575 -0.189749 8 6 0 -1.084422 0.926370 0.344427 9 16 0 1.276761 0.461546 -0.689577 10 8 0 0.502997 -0.997119 -1.055552 11 6 0 -2.789663 -0.540824 -0.755976 12 6 0 -1.728441 2.092935 0.240505 13 1 0 -3.535260 0.238742 -0.838325 14 1 0 -3.114247 -1.481901 -1.178219 15 1 0 -2.707838 2.193991 -0.205636 16 1 0 -1.333878 3.030458 0.602593 17 1 0 0.175326 -2.532190 1.690075 18 1 0 1.021334 -0.290859 2.693482 19 8 0 2.680002 0.409826 -0.316262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489757 0.000000 3 C 2.402309 2.640174 0.000000 4 C 1.343436 2.409079 1.504059 0.000000 5 H 3.372454 3.747466 1.107657 2.211400 0.000000 6 H 2.176891 1.104153 3.743598 3.359368 4.850661 7 C 2.858465 2.490809 1.529296 2.499351 2.227126 8 C 2.500711 1.505387 2.496902 2.884004 3.484030 9 S 2.691531 1.895319 2.693658 3.033566 3.587062 10 O 2.861861 2.674063 1.454024 2.389527 2.023149 11 C 4.141730 3.766995 2.513345 3.632686 2.707059 12 C 3.670877 2.494921 3.767900 4.193796 4.674063 13 H 4.840920 4.259329 3.519531 4.534328 3.788340 14 H 4.779520 4.617628 2.782201 3.997709 2.521233 15 H 4.568691 3.497632 4.252631 4.890137 4.990864 16 H 4.056818 2.774922 4.621347 4.844085 5.602410 17 H 2.160591 3.441053 2.239532 1.080195 2.498055 18 H 1.084586 2.222458 3.439150 2.157218 4.336142 19 O 3.098662 2.695596 3.719644 3.610829 4.536054 6 7 8 9 10 6 H 0.000000 7 C 3.468754 0.000000 8 C 2.196584 1.485059 0.000000 9 S 2.505761 3.029447 2.619239 0.000000 10 O 3.667963 2.357423 2.860009 1.691258 0.000000 11 C 4.664807 1.333657 2.504275 4.188670 3.337597 12 C 2.681233 2.495476 1.336576 3.543688 4.025855 13 H 4.988837 2.131548 2.806839 4.819473 4.228718 14 H 5.592525 2.130407 3.498344 4.826667 3.651645 15 H 3.761556 2.787176 2.131880 4.371795 4.605974 16 H 2.508759 3.493160 2.134493 3.883870 4.727042 17 H 4.313982 3.373621 3.919103 3.979744 3.162638 18 H 2.445562 3.894370 3.381407 3.475118 3.850030 19 O 2.944589 4.346427 3.856710 1.452970 2.695439 11 12 13 14 15 11 C 0.000000 12 C 3.009295 0.000000 13 H 1.081860 2.804729 0.000000 14 H 1.081328 4.088116 1.803717 0.000000 15 H 2.790840 1.080959 2.215384 3.824039 0.000000 16 H 4.088896 1.079692 3.836145 5.167436 1.800188 17 H 4.328956 5.207434 5.276298 4.489043 5.851764 18 H 5.146352 4.388717 5.789360 5.788928 5.337236 19 O 5.569049 4.751548 6.239495 6.155885 5.676645 16 17 18 19 16 H 0.000000 17 H 5.865438 0.000000 18 H 4.577115 2.597330 0.000000 19 O 4.880905 4.353647 3.507234 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): 1.6128642 0.9909105 0.8766155 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 350.9571469113 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000444 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) = -0.320890530483E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=7.61D-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 -0.001121711 0.000870927 -0.000258207 2 6 0.000497224 0.000614898 -0.001253207 3 6 0.001279549 0.000187676 -0.001360929 4 6 -0.001359223 0.000824629 0.000029611 5 1 0.000110313 0.000006331 -0.000091235 6 1 0.000029445 0.000054195 -0.000074885 7 6 0.000854091 0.000073507 -0.001299777 8 6 0.000273418 0.000363329 -0.001092820 9 16 -0.001266408 0.004354695 -0.000451465 10 8 0.003140621 -0.001538332 -0.000154017 11 6 -0.000152589 -0.001159976 0.001889745 12 6 -0.000285443 0.000009991 0.002004535 13 1 -0.000070240 -0.000181854 0.000305208 14 1 -0.000021032 -0.000125246 0.000239625 15 1 -0.000045461 0.000032498 0.000344854 16 1 0.000001539 -0.000043779 0.000247304 17 1 -0.000315451 0.000164012 0.000075352 18 1 -0.000262132 0.000123206 0.000014091 19 8 -0.001286510 -0.004630708 0.000886217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630708 RMS 0.001190178 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010275614 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30161 NET REACTION COORDINATE UP TO THIS POINT = 4.23629 # 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 0.502980 -0.392941 1.741741 2 6 0 0.311200 0.818726 0.895193 3 6 0 -0.524220 -1.457111 -0.152069 4 6 0 0.070494 -1.555751 1.226878 5 1 0 -0.843856 -2.422435 -0.591688 6 1 0 0.674362 1.745690 1.373534 7 6 0 -1.590203 -0.360757 -0.197013 8 6 0 -1.083401 0.928245 0.338751 9 16 0 1.274999 0.469865 -0.691008 10 8 0 0.516516 -1.002327 -1.056344 11 6 0 -2.791358 -0.548117 -0.744970 12 6 0 -1.731871 2.093454 0.252371 13 1 0 -3.542820 0.226794 -0.817328 14 1 0 -3.116230 -1.491724 -1.161449 15 1 0 -2.714752 2.196893 -0.185126 16 1 0 -1.336702 3.028016 0.621858 17 1 0 0.156650 -2.524894 1.695848 18 1 0 1.004462 -0.282793 2.696934 19 8 0 2.676194 0.388957 -0.312756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.402938 2.640855 0.000000 4 C 1.343225 2.409584 1.504961 0.000000 5 H 3.373085 3.748345 1.107828 2.212320 0.000000 6 H 2.176854 1.104518 3.744595 3.359416 4.851840 7 C 2.853282 2.489865 1.529814 2.492668 2.227851 8 C 2.496101 1.505501 2.498702 2.879320 3.485707 9 S 2.694200 1.888556 2.690888 3.038460 3.586755 10 O 2.863707 2.677104 1.451783 2.391300 2.020699 11 C 4.130433 3.766200 2.513507 3.618523 2.707273 12 C 3.659911 2.492447 3.772069 4.185079 4.679130 13 H 4.827153 4.258706 3.519950 4.517995 3.788632 14 H 4.768073 4.616842 2.781828 3.982891 2.520820 15 H 4.557835 3.496115 4.260430 4.881976 5.000374 16 H 4.042464 2.769703 4.623359 4.832925 5.605622 17 H 2.160387 3.441617 2.240210 1.080090 2.498865 18 H 1.084440 2.222663 3.439871 2.157263 4.336979 19 O 3.091146 2.690175 3.698167 3.597504 4.513589 6 7 8 9 10 6 H 0.000000 7 C 3.468716 0.000000 8 C 2.197435 1.485065 0.000000 9 S 2.500165 3.023797 2.613918 0.000000 10 O 3.671624 2.363964 2.869344 1.695912 0.000000 11 C 4.664850 1.333467 2.504240 4.192191 3.353400 12 C 2.677294 2.499033 1.336296 3.545035 4.043741 13 H 4.989142 2.131365 2.806652 4.825601 4.248067 14 H 5.592457 2.130254 3.498464 4.832395 3.667070 15 H 3.757539 2.793980 2.131952 4.376832 4.629808 16 H 2.500750 3.495510 2.133857 3.884422 4.742830 17 H 4.313908 3.364210 3.911983 3.989532 3.165797 18 H 2.444402 3.887583 3.374436 3.481068 3.852652 19 O 2.948157 4.333314 3.853550 1.453605 2.674473 11 12 13 14 15 11 C 0.000000 12 C 3.015808 0.000000 13 H 1.081858 2.812154 0.000000 14 H 1.081384 4.094977 1.803802 0.000000 15 H 2.802566 1.080813 2.228602 3.836703 0.000000 16 H 4.095482 1.079854 3.845134 5.174452 1.800281 17 H 4.307666 5.194158 5.251087 4.465795 5.837661 18 H 5.130824 4.371495 5.769531 5.773105 5.318615 19 O 5.564086 4.759803 6.241556 6.148937 5.687462 16 17 18 19 16 H 0.000000 17 H 5.849646 0.000000 18 H 4.555046 2.597687 0.000000 19 O 4.893002 4.344321 3.507731 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): 1.6141348 0.9922642 0.8769324 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 351.0268770763 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000497 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) = -0.326945224194E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=8.37D-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=7.52D-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 -0.000979386 0.000757259 -0.000117433 2 6 0.000087053 0.000577570 -0.000744921 3 6 0.000924354 0.000317329 -0.001007544 4 6 -0.000865351 0.000702918 -0.000131230 5 1 0.000089472 0.000021120 -0.000076251 6 1 -0.000002208 0.000050996 -0.000051740 7 6 0.000458786 0.000133163 -0.001002112 8 6 -0.000064840 0.000404835 -0.000692748 9 16 0.000081457 0.002409893 -0.000486665 10 8 0.002233608 -0.000615208 -0.000147599 11 6 -0.000126376 -0.000954269 0.001519496 12 6 -0.000614238 -0.000046696 0.001561011 13 1 -0.000049211 -0.000161006 0.000240665 14 1 -0.000007088 -0.000100524 0.000194485 15 1 -0.000063686 0.000012748 0.000218324 16 1 -0.000064549 -0.000048818 0.000216844 17 1 -0.000184497 0.000112888 0.000021676 18 1 -0.000198977 0.000091239 0.000013075 19 8 -0.000654323 -0.003665436 0.000472667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665436 RMS 0.000832318 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012487974 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53834 # 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 0.494875 -0.386416 1.740656 2 6 0 0.311258 0.823789 0.889195 3 6 0 -0.517418 -1.453929 -0.160075 4 6 0 0.064463 -1.549649 1.225323 5 1 0 -0.835472 -2.419987 -0.599618 6 1 0 0.673382 1.751088 1.368037 7 6 0 -1.585900 -0.359373 -0.203956 8 6 0 -1.084050 0.930857 0.333664 9 16 0 1.276261 0.475913 -0.692329 10 8 0 0.528641 -1.004564 -1.057902 11 6 0 -2.793725 -0.556235 -0.733223 12 6 0 -1.739013 2.093413 0.264834 13 1 0 -3.551740 0.213136 -0.795465 14 1 0 -3.117840 -1.502784 -1.143691 15 1 0 -2.724782 2.197549 -0.165712 16 1 0 -1.345699 3.025392 0.643056 17 1 0 0.142214 -2.517308 1.698612 18 1 0 0.986717 -0.273931 2.700448 19 8 0 2.674822 0.366720 -0.309812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 2.403559 2.641149 0.000000 4 C 1.343106 2.409792 1.505680 0.000000 5 H 3.373739 3.748818 1.107982 2.213092 0.000000 6 H 2.177070 1.104675 3.745032 3.359466 4.852439 7 C 2.848135 2.488787 1.530239 2.486622 2.228412 8 C 2.491554 1.505643 2.500411 2.875247 3.487257 9 S 2.696959 1.885064 2.687911 3.041174 3.585282 10 O 2.866212 2.679798 1.449918 2.392842 2.018477 11 C 4.118714 3.765319 2.513151 3.604443 2.706691 12 C 3.649365 2.491061 3.775775 4.176956 4.683422 13 H 4.813155 4.258371 3.519934 4.501990 3.788113 14 H 4.755780 4.615656 2.780662 3.967552 2.519222 15 H 4.547231 3.495366 4.266823 4.874049 5.007934 16 H 4.029005 2.766432 4.625515 4.822716 5.608629 17 H 2.160286 3.441898 2.240670 1.080006 2.499440 18 H 1.084326 2.223033 3.440554 2.157314 4.337783 19 O 3.086065 2.689417 3.677986 3.583725 4.491312 6 7 8 9 10 6 H 0.000000 7 C 3.468366 0.000000 8 C 2.198016 1.485121 0.000000 9 S 2.496927 3.021287 2.613562 0.000000 10 O 3.674201 2.369975 2.878035 1.698350 0.000000 11 C 4.664747 1.333311 2.504532 4.199022 3.368164 12 C 2.674677 2.501873 1.336133 3.553076 4.060708 13 H 4.989759 2.131238 2.807054 4.836246 4.266283 14 H 5.591943 2.130101 3.498784 4.840154 3.681359 15 H 3.754895 2.799351 2.132109 4.387449 4.651268 16 H 2.495223 3.497394 2.133368 3.893299 4.758882 17 H 4.314003 3.356013 3.905976 3.995251 3.167979 18 H 2.444218 3.880879 3.367679 3.486695 3.856016 19 O 2.955911 4.323444 3.855053 1.454034 2.654459 11 12 13 14 15 11 C 0.000000 12 C 3.021451 0.000000 13 H 1.081847 2.818803 0.000000 14 H 1.081429 4.100943 1.803860 0.000000 15 H 2.812498 1.080720 2.240165 3.847518 0.000000 16 H 4.101095 1.079969 3.852888 5.180476 1.800362 17 H 4.287116 5.182035 5.226953 4.442510 5.824538 18 H 5.114835 4.355014 5.749455 5.756290 5.300785 19 O 5.562025 4.774267 6.247361 6.143723 5.703370 16 17 18 19 16 H 0.000000 17 H 5.835204 0.000000 18 H 4.534155 2.598000 0.000000 19 O 4.913358 4.331915 3.510242 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): 1.6167066 0.9922032 0.8764080 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 351.0610975387 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000586 -0.000002 0.000754 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) = -0.331315056104E-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=8.65D-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=3.30D-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=4.29D-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 -0.000737632 0.000651676 -0.000108371 2 6 -0.000032992 0.000500028 -0.000555840 3 6 0.000582398 0.000328763 -0.000708494 4 6 -0.000475119 0.000584664 -0.000208863 5 1 0.000060655 0.000023752 -0.000054573 6 1 -0.000011145 0.000047170 -0.000047067 7 6 0.000130569 0.000126790 -0.000672574 8 6 -0.000208207 0.000388053 -0.000461341 9 16 0.000891934 0.001162083 -0.000195281 10 8 0.001293347 -0.000076215 -0.000257746 11 6 -0.000106786 -0.000725665 0.001157641 12 6 -0.000759220 -0.000158076 0.001158924 13 1 -0.000027703 -0.000135154 0.000177196 14 1 0.000002136 -0.000074026 0.000146400 15 1 -0.000075088 -0.000019437 0.000156694 16 1 -0.000092881 -0.000048290 0.000153852 17 1 -0.000097833 0.000077449 -0.000003044 18 1 -0.000149219 0.000073426 -0.000001032 19 8 -0.000187214 -0.002726992 0.000323519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726992 RMS 0.000585179 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 = 0.017209866 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84020 # 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 0.487137 -0.378738 1.738881 2 6 0 0.310602 0.829747 0.882559 3 6 0 -0.511790 -1.449939 -0.167672 4 6 0 0.060262 -1.542796 1.222627 5 1 0 -0.827963 -2.416817 -0.607064 6 1 0 0.671405 1.757875 1.360928 7 6 0 -1.583298 -0.357886 -0.209712 8 6 0 -1.085964 0.933755 0.328912 9 16 0 1.280742 0.479661 -0.693007 10 8 0 0.537353 -1.003673 -1.061020 11 6 0 -2.796937 -0.564640 -0.721305 12 6 0 -1.749668 2.092141 0.277356 13 1 0 -3.561504 0.198867 -0.774245 14 1 0 -3.119489 -1.514295 -1.125886 15 1 0 -2.738850 2.194296 -0.145707 16 1 0 -1.360003 3.022619 0.663093 17 1 0 0.132356 -2.509265 1.699105 18 1 0 0.969881 -0.263795 2.702865 19 8 0 2.676107 0.344173 -0.306008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 2.404220 2.641265 0.000000 4 C 1.343045 2.409829 1.506253 0.000000 5 H 3.374420 3.749064 1.108099 2.213736 0.000000 6 H 2.177595 1.104734 3.745216 3.359621 4.852747 7 C 2.843264 2.488048 1.530514 2.481309 2.228815 8 C 2.487026 1.505901 2.501653 2.871562 3.488402 9 S 2.698284 1.883120 2.685610 3.041309 3.583798 10 O 2.869236 2.681481 1.448421 2.394434 2.016716 11 C 4.107580 3.764769 2.512401 3.591552 2.705637 12 C 3.639313 2.490908 3.778455 4.169191 4.686411 13 H 4.800095 4.258662 3.519551 4.487546 3.787083 14 H 4.743852 4.614532 2.778922 3.953118 2.516906 15 H 4.536427 3.495495 4.270916 4.865514 5.012655 16 H 4.017272 2.765460 4.627462 4.813860 5.611045 17 H 2.160230 3.442022 2.240972 1.079949 2.499835 18 H 1.084213 2.223510 3.441260 2.157395 4.338592 19 O 3.081520 2.691485 3.660692 3.569318 4.471265 6 7 8 9 10 6 H 0.000000 7 C 3.468003 0.000000 8 C 2.198313 1.485192 0.000000 9 S 2.494749 3.022877 2.617598 0.000000 10 O 3.675588 2.374643 2.884562 1.699512 0.000000 11 C 4.664672 1.333189 2.505109 4.209374 3.380184 12 C 2.673473 2.503507 1.336046 3.567224 4.075019 13 H 4.990690 2.131189 2.808079 4.851061 4.281234 14 H 5.591263 2.129915 3.499230 4.850287 3.692890 15 H 3.753699 2.802327 2.132196 4.404161 4.668866 16 H 2.492623 3.498495 2.133102 3.908859 4.773211 17 H 4.314327 3.348952 3.900784 3.996832 3.170035 18 H 2.444797 3.874362 3.360994 3.490172 3.860224 19 O 2.965816 4.317951 3.860559 1.454362 2.638371 11 12 13 14 15 11 C 0.000000 12 C 3.025323 0.000000 13 H 1.081807 2.823668 0.000000 14 H 1.081467 4.105104 1.803871 0.000000 15 H 2.818939 1.080694 2.248012 3.854775 0.000000 16 H 4.104846 1.080010 3.858254 5.184576 1.800416 17 H 4.268572 5.170718 5.205385 4.420977 5.811251 18 H 5.099448 4.339294 5.730427 5.739864 5.283111 19 O 5.563508 4.794079 6.256848 6.141258 5.724545 16 17 18 19 16 H 0.000000 17 H 5.822559 0.000000 18 H 4.515478 2.598291 0.000000 19 O 4.939981 4.316626 3.512001 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): 1.6211431 0.9907633 0.8750059 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 351.0672575461 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334452821237E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-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 -0.000454276 0.000539137 -0.000147794 2 6 -0.000053489 0.000411966 -0.000463851 3 6 0.000318941 0.000277398 -0.000463351 4 6 -0.000203400 0.000472573 -0.000211885 5 1 0.000038309 0.000019575 -0.000035123 6 1 -0.000012983 0.000041069 -0.000045687 7 6 -0.000075313 0.000076741 -0.000402428 8 6 -0.000254975 0.000327951 -0.000315404 9 16 0.001216228 0.000449391 -0.000023211 10 8 0.000575722 0.000217423 -0.000350431 11 6 -0.000102395 -0.000511933 0.000838316 12 6 -0.000720120 -0.000254716 0.000816463 13 1 -0.000012423 -0.000102251 0.000121981 14 1 0.000002692 -0.000049145 0.000105553 15 1 -0.000064973 -0.000042276 0.000119825 16 1 -0.000089996 -0.000041863 0.000097574 17 1 -0.000043465 0.000053683 -0.000009812 18 1 -0.000096467 0.000058923 -0.000015589 19 8 0.000032382 -0.001943646 0.000384855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943646 RMS 0.000429083 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 = 0.022972883 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30167 NET REACTION COORDINATE UP TO THIS POINT = 5.14187 # 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 0.481348 -0.370221 1.735849 2 6 0 0.309681 0.836306 0.874921 3 6 0 -0.507630 -1.445657 -0.174361 4 6 0 0.058379 -1.535455 1.219083 5 1 0 -0.821581 -2.413551 -0.613278 6 1 0 0.668776 1.765821 1.351925 7 6 0 -1.582608 -0.356805 -0.213824 8 6 0 -1.088784 0.936370 0.324511 9 16 0 1.287765 0.481410 -0.693317 10 8 0 0.541779 -0.999821 -1.065971 11 6 0 -2.801015 -0.572709 -0.709838 12 6 0 -1.762467 2.089530 0.289149 13 1 0 -3.571371 0.185387 -0.754908 14 1 0 -3.121828 -1.525296 -1.108926 15 1 0 -2.755668 2.187443 -0.125466 16 1 0 -1.377264 3.019641 0.680178 17 1 0 0.127425 -2.500872 1.698069 18 1 0 0.956932 -0.252623 2.702938 19 8 0 2.679033 0.322258 -0.299438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492104 0.000000 3 C 2.404899 2.641277 0.000000 4 C 1.343026 2.409741 1.506690 0.000000 5 H 3.375088 3.749142 1.108167 2.214256 0.000000 6 H 2.178349 1.104753 3.745273 3.359859 4.852869 7 C 2.839246 2.487898 1.530599 2.476949 2.229110 8 C 2.482815 1.506210 2.502132 2.868129 3.488957 9 S 2.697486 1.882012 2.684464 3.039146 3.582813 10 O 2.872323 2.681845 1.447411 2.396257 2.015519 11 C 4.098328 3.764732 2.511650 3.581026 2.704844 12 C 3.630155 2.491485 3.779816 4.161824 4.688004 13 H 4.789269 4.259413 3.519069 4.475826 3.786275 14 H 4.733901 4.613899 2.777370 3.941249 2.515114 15 H 4.525971 3.496100 4.272643 4.856608 5.014758 16 H 4.007499 2.765983 4.628757 4.806287 5.612610 17 H 2.160176 3.442027 2.241153 1.079919 2.500113 18 H 1.084099 2.224038 3.441965 2.157518 4.339356 19 O 3.074368 2.693918 3.646367 3.553144 4.453925 6 7 8 9 10 6 H 0.000000 7 C 3.467829 0.000000 8 C 2.198314 1.485250 0.000000 9 S 2.493165 3.028458 2.625062 0.000000 10 O 3.675748 2.377529 2.888081 1.699827 0.000000 11 C 4.664658 1.333101 2.505779 4.222507 3.388736 12 C 2.673055 2.503975 1.335993 3.585416 4.085339 13 H 4.991528 2.131178 2.809333 4.868534 4.291792 14 H 5.590699 2.129736 3.499686 4.862521 3.701349 15 H 3.753301 2.803048 2.132174 4.425196 4.681492 16 H 2.491905 3.498828 2.133012 3.928294 4.784124 17 H 4.314805 3.343138 3.896211 3.994887 3.172501 18 H 2.445892 3.868801 3.354933 3.490387 3.864626 19 O 2.975232 4.316253 3.868190 1.454680 2.627417 11 12 13 14 15 11 C 0.000000 12 C 3.027222 0.000000 13 H 1.081753 2.826296 0.000000 14 H 1.081487 4.107243 1.803844 0.000000 15 H 2.821699 1.080714 2.251620 3.858198 0.000000 16 H 4.106603 1.079996 3.860903 5.186602 1.800448 17 H 4.253421 5.160285 5.187887 4.403250 5.798086 18 H 5.086419 4.325181 5.714374 5.725931 5.266611 19 O 5.567793 4.816285 6.268471 6.141556 5.748492 16 17 18 19 16 H 0.000000 17 H 5.811735 0.000000 18 H 4.499749 2.598551 0.000000 19 O 4.968810 4.297768 3.508616 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): 1.6273806 0.9883712 0.8730092 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 351.0623907650 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000650 -0.000004 0.000584 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) = -0.336735198715E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.65D-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=4.21D-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 -0.000211315 0.000422140 -0.000177418 2 6 -0.000048444 0.000324950 -0.000389761 3 6 0.000159462 0.000212000 -0.000291576 4 6 -0.000025652 0.000364312 -0.000185639 5 1 0.000024224 0.000014441 -0.000020967 6 1 -0.000012263 0.000032679 -0.000042531 7 6 -0.000154637 0.000027044 -0.000215214 8 6 -0.000248429 0.000255665 -0.000212735 9 16 0.001163290 0.000100172 0.000014885 10 8 0.000157680 0.000330778 -0.000377769 11 6 -0.000099166 -0.000346400 0.000586169 12 6 -0.000571872 -0.000277576 0.000540802 13 1 -0.000006055 -0.000070425 0.000080767 14 1 0.000000348 -0.000030685 0.000073590 15 1 -0.000040094 -0.000048097 0.000090883 16 1 -0.000071410 -0.000032525 0.000057641 17 1 -0.000010315 0.000036994 -0.000010001 18 1 -0.000049094 0.000045668 -0.000020497 19 8 0.000043742 -0.001361135 0.000499372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361135 RMS 0.000325669 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 = 0.027835436 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 5.44375 # 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 0.478313 -0.361385 1.731509 2 6 0 0.308635 0.843115 0.866562 3 6 0 -0.504641 -1.441435 -0.180066 4 6 0 0.059107 -1.528035 1.214851 5 1 0 -0.816165 -2.410517 -0.618140 6 1 0 0.665777 1.774433 1.341525 7 6 0 -1.583417 -0.356311 -0.216306 8 6 0 -1.092159 0.938493 0.320556 9 16 0 1.295986 0.481765 -0.693616 10 8 0 0.542478 -0.993756 -1.072574 11 6 0 -2.805657 -0.580179 -0.699040 12 6 0 -1.775646 2.086172 0.299444 13 1 0 -3.580847 0.173263 -0.737623 14 1 0 -3.124878 -1.535351 -1.093205 15 1 0 -2.773014 2.178736 -0.106377 16 1 0 -1.394803 3.016706 0.693616 17 1 0 0.127601 -2.492532 1.695750 18 1 0 0.949398 -0.241058 2.700351 19 8 0 2.681985 0.301313 -0.289109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.405582 2.641215 0.000000 4 C 1.343034 2.409549 1.507019 0.000000 5 H 3.375717 3.749085 1.108186 2.214663 0.000000 6 H 2.179208 1.104759 3.745254 3.360118 4.852860 7 C 2.836325 2.488189 1.530544 2.473668 2.229330 8 C 2.479285 1.506467 2.501971 2.865125 3.489010 9 S 2.694572 1.881380 2.684155 3.035031 3.582203 10 O 2.875220 2.681237 1.446874 2.398211 2.014853 11 C 4.091443 3.765062 2.511130 3.573274 2.704582 12 C 3.622386 2.492196 3.780132 4.155332 4.688580 13 H 4.781134 4.260303 3.518688 4.467196 3.785983 14 H 4.726541 4.613762 2.776380 3.932549 2.514311 15 H 4.516765 3.496720 4.272773 4.848372 5.015218 16 H 3.999661 2.766967 4.629334 4.800022 5.613402 17 H 2.160107 3.441928 2.241255 1.079911 2.500301 18 H 1.083999 2.224588 3.442664 2.157693 4.340063 19 O 3.062389 2.694794 3.633682 3.533822 4.438393 6 7 8 9 10 6 H 0.000000 7 C 3.467820 0.000000 8 C 2.198070 1.485285 0.000000 9 S 2.491977 3.036636 2.634460 0.000000 10 O 3.675044 2.378857 2.889020 1.699573 0.000000 11 C 4.664650 1.333050 2.506395 4.236889 3.394198 12 C 2.672763 2.503732 1.335952 3.604887 4.091710 13 H 4.992035 2.131185 2.810496 4.886779 4.298364 14 H 5.590317 2.129599 3.500081 4.875702 3.707189 15 H 3.753020 2.802443 2.132076 4.447619 4.689428 16 H 2.491790 3.498682 2.133011 3.948504 4.791273 17 H 4.315333 3.338709 3.892417 3.990067 3.175227 18 H 2.447254 3.864624 3.350033 3.487349 3.868734 19 O 2.982305 4.316413 3.875803 1.455054 2.620784 11 12 13 14 15 11 C 0.000000 12 C 3.027758 0.000000 13 H 1.081703 2.827274 0.000000 14 H 1.081490 4.107959 1.803803 0.000000 15 H 2.822043 1.080741 2.252330 3.859026 0.000000 16 H 4.107017 1.079957 3.861658 5.187206 1.800458 17 H 4.242184 5.151364 5.174974 4.390113 5.786361 18 H 5.076545 4.313493 5.702145 5.715417 5.252569 19 O 5.573086 4.837622 6.280177 6.143253 5.771925 16 17 18 19 16 H 0.000000 17 H 5.802904 0.000000 18 H 4.487236 2.598790 0.000000 19 O 4.995929 4.274354 3.497555 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): 1.6347944 0.9857211 0.8708576 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 351.0653695522 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000565 0.000010 0.000453 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) = -0.338409852855E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.07D-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 -0.000059807 0.000307098 -0.000172411 2 6 -0.000039885 0.000243982 -0.000304648 3 6 0.000081357 0.000153764 -0.000186714 4 6 0.000072990 0.000263537 -0.000156426 5 1 0.000015905 0.000010773 -0.000012319 6 1 -0.000010706 0.000023371 -0.000035590 7 6 -0.000153817 -0.000002846 -0.000101835 8 6 -0.000207334 0.000186259 -0.000138556 9 16 0.000931555 -0.000039432 0.000021421 10 8 -0.000027287 0.000330842 -0.000343141 11 6 -0.000081296 -0.000232281 0.000407086 12 6 -0.000398748 -0.000231675 0.000326211 13 1 -0.000003152 -0.000046803 0.000053407 14 1 -0.000000649 -0.000018994 0.000050586 15 1 -0.000016232 -0.000041184 0.000064431 16 1 -0.000049805 -0.000022236 0.000030935 17 1 0.000007903 0.000024771 -0.000009646 18 1 -0.000017821 0.000033076 -0.000018144 19 8 -0.000043172 -0.000942022 0.000525352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942022 RMS 0.000244526 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032035892 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30230 NET REACTION COORDINATE UP TO THIS POINT = 5.74605 # 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 0.477672 -0.352741 1.726252 2 6 0 0.307431 0.849901 0.858107 3 6 0 -0.502276 -1.437386 -0.185138 4 6 0 0.062235 -1.520918 1.209935 5 1 0 -0.811337 -2.407709 -0.622166 6 1 0 0.662508 1.783192 1.330730 7 6 0 -1.585083 -0.356325 -0.217433 8 6 0 -1.095767 0.940234 0.317008 9 16 0 1.304314 0.481425 -0.693901 10 8 0 0.540645 -0.986199 -1.080459 11 6 0 -2.810538 -0.587250 -0.688493 12 6 0 -1.787978 2.082793 0.307583 13 1 0 -3.589890 0.162102 -0.721434 14 1 0 -3.128324 -1.544718 -1.078203 15 1 0 -2.789198 2.169831 -0.089932 16 1 0 -1.410937 3.014227 0.703162 17 1 0 0.132373 -2.484706 1.692036 18 1 0 0.946522 -0.229827 2.695766 19 8 0 2.683908 0.281109 -0.275532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.406277 2.641149 0.000000 4 C 1.343059 2.409291 1.507276 0.000000 5 H 3.376316 3.748983 1.108170 2.214978 0.000000 6 H 2.180094 1.104756 3.745224 3.360366 4.852801 7 C 2.834234 2.488649 1.530427 2.471298 2.229500 8 C 2.476583 1.506623 2.501491 2.862788 3.488792 9 S 2.690039 1.881030 2.684109 3.029311 3.581651 10 O 2.877996 2.680240 1.446670 2.400147 2.014592 11 C 4.086357 3.765516 2.510810 3.567716 2.704676 12 C 3.616299 2.492758 3.779876 4.150212 4.688589 13 H 4.775070 4.261118 3.518428 4.461027 3.786045 14 H 4.721121 4.613882 2.775826 3.926297 2.514189 15 H 4.509361 3.497157 4.272129 4.841689 5.014886 16 H 3.993750 2.767871 4.629428 4.795268 5.613681 17 H 2.160018 3.441756 2.241304 1.079920 2.500410 18 H 1.083921 2.225138 3.443374 2.157908 4.340727 19 O 3.045715 2.693752 3.621211 3.510994 4.423419 6 7 8 9 10 6 H 0.000000 7 C 3.467853 0.000000 8 C 2.197668 1.485301 0.000000 9 S 2.491113 3.045892 2.644396 0.000000 10 O 3.673991 2.379133 2.888234 1.698981 0.000000 11 C 4.664580 1.333029 2.506926 4.251365 3.397533 12 C 2.672353 2.503218 1.335922 3.623482 4.094857 13 H 4.992214 2.131205 2.811494 4.904687 4.302187 14 H 5.590023 2.129506 3.500412 4.888887 3.711237 15 H 3.752605 2.801359 2.131952 4.469042 4.693562 16 H 2.491679 3.498349 2.133049 3.967299 4.795142 17 H 4.315848 3.335526 3.889633 3.982973 3.177883 18 H 2.448721 3.861574 3.346413 3.481915 3.872558 19 O 2.987037 4.316709 3.882202 1.455486 2.616783 11 12 13 14 15 11 C 0.000000 12 C 3.027693 0.000000 13 H 1.081667 2.827510 0.000000 14 H 1.081484 4.108013 1.803764 0.000000 15 H 2.821387 1.080757 2.251860 3.858699 0.000000 16 H 4.106851 1.079913 3.861596 5.187163 1.800446 17 H 4.234145 5.144561 5.165818 4.380633 5.777171 18 H 5.069168 4.304547 5.692969 5.707552 5.241572 19 O 5.577950 4.856321 6.290750 6.144914 5.792807 16 17 18 19 16 H 0.000000 17 H 5.796374 0.000000 18 H 4.477943 2.598998 0.000000 19 O 5.019516 4.246338 3.479680 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): 1.6427075 0.9833296 0.8688547 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 351.0859590287 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000449 0.000019 0.000332 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) = -0.339603772546E-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=3.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-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=6.40D-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=3.94D-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 0.000003755 0.000197050 -0.000135330 2 6 -0.000029699 0.000165442 -0.000208391 3 6 0.000046057 0.000106544 -0.000123584 4 6 0.000100631 0.000172202 -0.000124158 5 1 0.000011000 0.000008460 -0.000007941 6 1 -0.000008696 0.000014271 -0.000025544 7 6 -0.000126659 -0.000017509 -0.000042779 8 6 -0.000148970 0.000123038 -0.000086823 9 16 0.000675038 -0.000068630 0.000044425 10 8 -0.000076632 0.000275873 -0.000264524 11 6 -0.000049587 -0.000152483 0.000287124 12 6 -0.000242393 -0.000157676 0.000160796 13 1 0.000000596 -0.000031668 0.000036307 14 1 0.000000121 -0.000011088 0.000035061 15 1 -0.000000379 -0.000029066 0.000039685 16 1 -0.000030794 -0.000013100 0.000012853 17 1 0.000013872 0.000016046 -0.000009560 18 1 -0.000003517 0.000021078 -0.000013542 19 8 -0.000133744 -0.000618783 0.000425924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675038 RMS 0.000172683 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 = 0.000000045 at pt 13 Maximum DWI gradient std dev = 0.038709589 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30268 NET REACTION COORDINATE UP TO THIS POINT = 6.04873 # 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 0.478406 -0.344860 1.720587 2 6 0 0.305998 0.856355 0.850234 3 6 0 -0.500084 -1.433472 -0.190173 4 6 0 0.067070 -1.514500 1.204210 5 1 0 -0.806613 -2.404913 -0.626405 6 1 0 0.658841 1.791531 1.320763 7 6 0 -1.587183 -0.356784 -0.217463 8 6 0 -1.099311 0.941712 0.313611 9 16 0 1.312312 0.481098 -0.693835 10 8 0 0.537369 -0.977351 -1.089299 11 6 0 -2.815731 -0.594439 -0.676974 12 6 0 -1.798689 2.079916 0.312593 13 1 0 -3.598998 0.151014 -0.704213 14 1 0 -3.132257 -1.554087 -1.062297 15 1 0 -2.803095 2.161742 -0.077943 16 1 0 -1.424784 3.012613 0.708058 17 1 0 0.140434 -2.477902 1.686643 18 1 0 0.946305 -0.219785 2.690214 19 8 0 2.684624 0.261331 -0.259991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493371 0.000000 3 C 2.406974 2.641122 0.000000 4 C 1.343093 2.409012 1.507492 0.000000 5 H 3.376901 3.748898 1.108131 2.215245 0.000000 6 H 2.180959 1.104739 3.745221 3.360597 4.852747 7 C 2.832461 2.489140 1.530290 2.469416 2.229654 8 C 2.474680 1.506700 2.500875 2.861222 3.488438 9 S 2.684594 1.880861 2.684034 3.022518 3.580985 10 O 2.880796 2.679142 1.446645 2.402061 2.014570 11 C 4.081903 3.765948 2.510613 3.563132 2.704982 12 C 3.612084 2.493163 3.779292 4.146789 4.688243 13 H 4.769777 4.261784 3.518253 4.456015 3.786322 14 H 4.716308 4.614066 2.775515 3.921010 2.514463 15 H 4.504000 3.497429 4.271068 4.836995 5.014089 16 H 3.989985 2.768622 4.629208 4.792343 5.613601 17 H 2.159918 3.441550 2.241325 1.079939 2.500483 18 H 1.083859 2.225668 3.444083 2.158136 4.341367 19 O 3.026146 2.691564 3.608268 3.485549 4.408158 6 7 8 9 10 6 H 0.000000 7 C 3.467854 0.000000 8 C 2.197190 1.485311 0.000000 9 S 2.490555 3.055495 2.653873 0.000000 10 O 3.672855 2.378849 2.886119 1.698235 0.000000 11 C 4.664382 1.333028 2.507412 4.265889 3.399987 12 C 2.671895 2.502638 1.335903 3.639704 4.095039 13 H 4.992095 2.131240 2.812401 4.922401 4.304768 14 H 5.589683 2.129445 3.500715 4.902238 3.714769 15 H 3.752124 2.800157 2.131822 4.487813 4.694193 16 H 2.491574 3.497970 2.133109 3.983161 4.795868 17 H 4.316326 3.333080 3.887923 3.974375 3.180420 18 H 2.450188 3.859004 3.343929 3.475196 3.876320 19 O 2.990668 4.316504 3.887172 1.455939 2.613961 11 12 13 14 15 11 C 0.000000 12 C 3.027506 0.000000 13 H 1.081642 2.827662 0.000000 14 H 1.081474 4.107884 1.803730 0.000000 15 H 2.820556 1.080762 2.251378 3.858068 0.000000 16 H 4.106565 1.079871 3.861407 5.186942 1.800422 17 H 4.227651 5.140226 5.158561 4.372713 5.770999 18 H 5.062731 4.298453 5.685016 5.700559 5.233772 19 O 5.582126 4.871878 6.300271 6.146182 5.810316 16 17 18 19 16 H 0.000000 17 H 5.792521 0.000000 18 H 4.472069 2.599168 0.000000 19 O 5.039237 4.214936 3.457880 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): 1.6507365 0.9813842 0.8670720 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 351.1239627405 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000348 0.000006 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) = -0.340370991024E-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 0.000010593 0.000093375 -0.000081519 2 6 -0.000016267 0.000087824 -0.000111966 3 6 0.000024831 0.000067485 -0.000082241 4 6 0.000075332 0.000089947 -0.000085447 5 1 0.000007430 0.000006895 -0.000006078 6 1 -0.000006052 0.000006028 -0.000014202 7 6 -0.000105508 -0.000025778 -0.000020607 8 6 -0.000086348 0.000064935 -0.000052219 9 16 0.000445977 -0.000050526 0.000076944 10 8 -0.000058247 0.000194971 -0.000159714 11 6 -0.000006960 -0.000087839 0.000205750 12 6 -0.000111695 -0.000081264 0.000035900 13 1 0.000007137 -0.000022342 0.000025515 14 1 0.000002174 -0.000004168 0.000024687 15 1 0.000007928 -0.000016012 0.000017684 16 1 -0.000015262 -0.000006066 0.000000486 17 1 0.000010984 0.000009658 -0.000008780 18 1 -0.000000007 0.000009898 -0.000008111 19 8 -0.000186039 -0.000337023 0.000243918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445977 RMS 0.000106923 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 = 0.056106439 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35134 # 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 0.479126 -0.339347 1.715080 2 6 0 0.304193 0.861529 0.844199 3 6 0 -0.497867 -1.429758 -0.196177 4 6 0 0.072472 -1.509988 1.197158 5 1 0 -0.801626 -2.401758 -0.632972 6 1 0 0.654425 1.797996 1.314021 7 6 0 -1.589642 -0.357840 -0.216294 8 6 0 -1.102234 0.942881 0.309788 9 16 0 1.319721 0.481729 -0.692664 10 8 0 0.533587 -0.966901 -1.098810 11 6 0 -2.822124 -0.602530 -0.661421 12 6 0 -1.805908 2.078412 0.311209 13 1 0 -3.609466 0.138842 -0.681118 14 1 0 -3.138029 -1.564443 -1.041544 15 1 0 -2.812099 2.156102 -0.075541 16 1 0 -1.434053 3.012803 0.704495 17 1 0 0.149805 -2.473621 1.678543 18 1 0 0.946259 -0.213257 2.684892 19 8 0 2.684496 0.243022 -0.244011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493700 0.000000 3 C 2.407575 2.641151 0.000000 4 C 1.343135 2.408810 1.507682 0.000000 5 H 3.377457 3.748854 1.108081 2.215553 0.000000 6 H 2.181700 1.104702 3.745247 3.360816 4.852711 7 C 2.830257 2.489602 1.530159 2.467370 2.229841 8 C 2.473794 1.506735 2.500135 2.860755 3.487947 9 S 2.679179 1.880822 2.684010 3.015625 3.580248 10 O 2.883534 2.677884 1.446679 2.403963 2.014600 11 C 4.076184 3.766194 2.510563 3.557594 2.705632 12 C 3.610789 2.493473 3.778316 4.146062 4.687429 13 H 4.763089 4.262112 3.518199 4.450081 3.786942 14 H 4.709953 4.614137 2.775472 3.914342 2.515315 15 H 4.501751 3.497588 4.269499 4.835362 5.012667 16 H 3.989793 2.769295 4.628607 4.792490 5.613043 17 H 2.159841 3.441394 2.241361 1.079954 2.500697 18 H 1.083811 2.226110 3.444697 2.158325 4.341988 19 O 3.006800 2.689348 3.595541 3.460156 4.393085 6 7 8 9 10 6 H 0.000000 7 C 3.467756 0.000000 8 C 2.196715 1.485329 0.000000 9 S 2.490374 3.065322 2.661473 0.000000 10 O 3.671650 2.378632 2.882243 1.697495 0.000000 11 C 4.663827 1.333050 2.507900 4.281527 3.403656 12 C 2.671610 2.502070 1.335886 3.650578 4.090883 13 H 4.991406 2.131300 2.813287 4.941113 4.308366 14 H 5.589042 2.129420 3.501033 4.917324 3.720363 15 H 3.751787 2.798949 2.131672 4.500701 4.689760 16 H 2.491789 3.497612 2.133184 3.992701 4.791822 17 H 4.316739 3.330558 3.887618 3.965529 3.182952 18 H 2.451448 3.855980 3.342768 3.468482 3.880037 19 O 2.994428 4.316256 3.890479 1.456325 2.611706 11 12 13 14 15 11 C 0.000000 12 C 3.027566 0.000000 13 H 1.081632 2.828333 0.000000 14 H 1.081465 4.107905 1.803701 0.000000 15 H 2.820179 1.080755 2.252079 3.857700 0.000000 16 H 4.106470 1.079831 3.861606 5.186845 1.800390 17 H 4.220044 5.139593 5.150250 4.362950 5.769231 18 H 5.054706 4.296573 5.675265 5.691524 5.230594 19 O 5.586775 4.882690 6.309982 6.148560 5.822441 16 17 18 19 16 H 0.000000 17 H 5.792946 0.000000 18 H 4.471612 2.599293 0.000000 19 O 5.053098 4.183422 3.436297 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): 1.6585447 0.9800164 0.8654426 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 351.1729646911 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.340752913981E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=6.25D-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 -0.000004255 0.000004604 -0.000029107 2 6 0.000000020 0.000018358 -0.000030878 3 6 0.000001465 0.000035778 -0.000051293 4 6 0.000027360 0.000024138 -0.000041464 5 1 0.000003369 0.000006124 -0.000004567 6 1 -0.000002581 -0.000000198 -0.000003695 7 6 -0.000120956 -0.000035525 -0.000029694 8 6 -0.000028474 0.000005875 -0.000029188 9 16 0.000240130 -0.000028848 0.000089611 10 8 -0.000016376 0.000101151 -0.000048591 11 6 0.000065163 -0.000021152 0.000145876 12 6 -0.000016443 -0.000009622 -0.000040910 13 1 0.000021587 -0.000018284 0.000017960 14 1 0.000007363 0.000004393 0.000017585 15 1 0.000006581 -0.000003336 0.000000012 16 1 -0.000003607 -0.000001607 -0.000006536 17 1 0.000004108 0.000005058 -0.000006530 18 1 -0.000000581 0.000000638 -0.000002615 19 8 -0.000183869 -0.000087546 0.000054023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240130 RMS 0.000056382 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.122883080 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29897 NET REACTION COORDINATE UP TO THIS POINT = 6.65031 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000728 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 0.519877 -0.368215 1.748474 2 6 0 0.142869 0.825393 1.166052 3 6 0 -0.750294 -1.560528 0.090845 4 6 0 0.065814 -1.598633 1.202648 5 1 0 -0.951374 -2.455921 -0.499396 6 1 0 0.565052 1.767782 1.520528 7 6 0 -1.612578 -0.375330 -0.159861 8 6 0 -1.104409 0.915515 0.378410 9 16 0 1.350572 0.372480 -0.777027 10 8 0 0.614654 -0.827677 -1.164100 11 6 0 -2.782187 -0.510246 -0.800376 12 6 0 -1.728133 2.088757 0.193160 13 1 0 -3.465151 0.308842 -0.976719 14 1 0 -3.140702 -1.451589 -1.192202 15 1 0 -2.647428 2.196411 -0.362265 16 1 0 -1.367936 3.023567 0.594844 17 1 0 0.475853 -2.534248 1.571267 18 1 0 1.263654 -0.387268 2.547942 19 8 0 2.708179 0.491273 -0.350016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380598 0.000000 3 C 2.404720 2.765218 0.000000 4 C 1.420574 2.425527 1.379706 0.000000 5 H 3.402354 3.839024 1.091122 2.160223 0.000000 6 H 2.148600 1.091782 3.853800 3.418046 4.921311 7 C 2.861670 2.506267 1.486970 2.483929 2.209374 8 C 2.482608 1.477905 2.517713 2.893049 3.487197 9 S 2.759862 2.332216 2.983850 3.074899 3.657306 10 O 2.950115 2.895658 1.993751 2.548940 2.354878 11 C 4.173780 3.769181 2.454783 3.647986 2.688516 12 C 3.675494 2.458303 3.779406 4.223050 4.662304 13 H 4.874991 4.228015 3.464778 4.566817 3.767072 14 H 4.818829 4.639812 2.715166 4.004831 2.506356 15 H 4.589591 3.464275 4.233085 4.920670 4.953745 16 H 4.049554 2.727779 4.652894 4.877479 5.603184 17 H 2.173716 3.400333 2.154812 1.085996 2.516099 18 H 1.092115 2.153212 3.386716 2.170724 4.297899 19 O 3.151356 2.998485 4.045402 3.709524 4.701126 6 7 8 9 10 6 H 0.000000 7 C 3.486934 0.000000 8 C 2.194970 1.488036 0.000000 9 S 2.800476 3.117751 2.767102 0.000000 10 O 3.734448 2.484689 2.893655 1.460061 0.000000 11 C 4.666907 1.340317 2.497453 4.226045 3.430975 12 C 2.669012 2.491927 1.341583 3.655857 3.979497 13 H 4.960574 2.137142 2.788823 4.820282 4.239293 14 H 5.608553 2.135234 3.495210 4.865299 3.806935 15 H 3.748155 2.779520 2.137803 4.413928 4.519871 16 H 2.484015 3.490262 2.135456 4.037398 4.675108 17 H 4.303254 3.466883 3.977562 3.837797 3.227055 18 H 2.487542 3.950322 3.465809 3.411772 3.793997 19 O 3.117916 4.410906 3.904665 1.428126 2.604843 11 12 13 14 15 11 C 0.000000 12 C 2.975392 0.000000 13 H 1.080945 2.748445 0.000000 14 H 1.080827 4.055691 1.803003 0.000000 15 H 2.745194 1.079440 2.146891 3.773595 0.000000 16 H 4.053958 1.079334 3.773308 5.134516 1.799262 17 H 4.509557 5.303669 5.486976 4.678502 5.989371 18 H 5.253112 4.541638 5.938805 5.875356 5.517360 19 O 5.599106 4.746351 6.207740 6.220401 5.620513 16 17 18 19 16 H 0.000000 17 H 5.936520 0.000000 18 H 4.730079 2.486775 0.000000 19 O 4.890806 4.222367 3.355092 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): 1.5524437 0.9380711 0.8570729 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 347.4260641519 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= 0.008345 0.000049 -0.007836 Rot= 0.999999 -0.000734 0.000757 0.000749 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) = 0.612983645919E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-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=9.21D-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=7.50D-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=5.41D-07 Max=5.62D-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=6.21D-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 0.000107970 0.000076541 0.000274458 2 6 -0.001681148 0.000453147 0.002326657 3 6 -0.002895616 -0.001170518 0.002433463 4 6 -0.000146037 -0.000292101 0.000275566 5 1 -0.000300659 -0.000126960 0.000244279 6 1 -0.000124760 0.000024954 0.000149154 7 6 -0.000311162 -0.000324856 0.000441957 8 6 -0.000151545 -0.000160878 0.000258621 9 16 0.002354573 -0.000238776 -0.002249116 10 8 0.002420616 0.001039143 -0.003265631 11 6 0.000075858 0.000220212 -0.000193607 12 6 0.000119572 -0.000096815 -0.000179582 13 1 0.000074713 0.000031878 -0.000117812 14 1 -0.000030196 0.000016507 0.000031625 15 1 0.000044483 0.000000220 -0.000073568 16 1 -0.000008491 -0.000008589 0.000008581 17 1 0.000105338 0.000076641 -0.000092218 18 1 0.000063244 -0.000024341 -0.000133351 19 8 0.000283247 0.000504591 -0.000139475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265631 RMS 0.000972950 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 = 0.000006676 at pt 16 Maximum DWI gradient std dev = 0.046842437 at pt 26 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # 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 0.520207 -0.364883 1.749725 2 6 0 0.132073 0.826185 1.182798 3 6 0 -0.768605 -1.568809 0.109667 4 6 0 0.063038 -1.601141 1.201939 5 1 0 -0.970684 -2.462575 -0.482204 6 1 0 0.556415 1.769876 1.531139 7 6 0 -1.614332 -0.377062 -0.156720 8 6 0 -1.105699 0.914251 0.380297 9 16 0 1.355925 0.370997 -0.783173 10 8 0 0.627822 -0.820775 -1.179931 11 6 0 -2.782096 -0.508718 -0.801982 12 6 0 -1.727462 2.088219 0.191757 13 1 0 -3.460141 0.312480 -0.986063 14 1 0 -3.143195 -1.450356 -1.190709 15 1 0 -2.643991 2.196447 -0.368356 16 1 0 -1.368410 3.022941 0.594806 17 1 0 0.486779 -2.532790 1.566036 18 1 0 1.272408 -0.389573 2.541020 19 8 0 2.709873 0.493911 -0.350608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375027 0.000000 3 C 2.408374 2.774676 0.000000 4 C 1.427378 2.428384 1.373220 0.000000 5 H 3.406549 3.847629 1.090855 2.155687 0.000000 6 H 2.146226 1.091769 3.863040 3.422799 4.929424 7 C 2.861982 2.508394 1.485422 2.481511 2.206714 8 C 2.480945 1.477783 2.520409 2.892791 3.487849 9 S 2.766861 2.360096 3.012248 3.082459 3.678698 10 O 2.966868 2.922453 2.042701 2.569291 2.395318 11 C 4.175776 3.770106 2.451335 3.647448 2.683473 12 C 3.673825 2.456168 3.781534 4.223475 4.662259 13 H 4.877144 4.227512 3.461826 4.567504 3.761941 14 H 4.821299 4.641504 2.709924 4.003428 2.499274 15 H 4.588990 3.462691 4.233525 4.920926 4.951707 16 H 4.046982 2.724504 4.656103 4.878504 5.604375 17 H 2.175933 3.399324 2.150874 1.086321 2.514839 18 H 1.092046 2.150163 3.386415 2.173387 4.297521 19 O 3.153342 3.017747 4.070194 3.715559 4.722777 6 7 8 9 10 6 H 0.000000 7 C 3.488604 0.000000 8 C 2.195258 1.488148 0.000000 9 S 2.819951 3.126414 2.776397 0.000000 10 O 3.750530 2.504216 2.906840 1.451851 0.000000 11 C 4.667023 1.340660 2.496584 4.230540 3.444963 12 C 2.666717 2.492357 1.341766 3.661504 3.986368 13 H 4.959137 2.137823 2.787914 4.820693 4.246562 14 H 5.609409 2.135068 3.494398 4.870882 3.823226 15 H 3.746017 2.779916 2.137955 4.416296 4.524051 16 H 2.480291 3.490744 2.135792 4.043963 4.680683 17 H 4.303372 3.468389 3.977947 3.834864 3.239017 18 H 2.489122 3.951105 3.467575 3.411115 3.800909 19 O 3.131524 4.415307 3.907621 1.426673 2.598291 11 12 13 14 15 11 C 0.000000 12 C 2.973861 0.000000 13 H 1.080739 2.746396 0.000000 14 H 1.080825 4.054260 1.802754 0.000000 15 H 2.743177 1.079567 2.144061 3.771557 0.000000 16 H 4.052424 1.079386 3.771086 5.133061 1.799411 17 H 4.515520 5.305208 5.494265 4.684872 5.992435 18 H 5.256317 4.545075 5.943923 5.877807 5.521789 19 O 5.600958 4.746148 6.205304 6.224496 5.618079 16 17 18 19 16 H 0.000000 17 H 5.937270 0.000000 18 H 4.733595 2.482174 0.000000 19 O 4.891033 4.216230 3.347890 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): 1.5452553 0.9333165 0.8547777 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 347.0313876497 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000028 -0.000017 0.000014 Rot= 1.000000 0.000032 -0.000009 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) = 0.535050585921E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=4.09D-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=8.64D-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=4.51D-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 0.000089770 0.000315032 0.000360538 2 6 -0.002614249 0.000399575 0.003763988 3 6 -0.004338057 -0.001794293 0.004087000 4 6 -0.000382892 -0.000431729 0.000220452 5 1 -0.000452491 -0.000182548 0.000384176 6 1 -0.000202626 0.000041343 0.000248535 7 6 -0.000553812 -0.000471769 0.000813652 8 6 -0.000333191 -0.000294815 0.000542829 9 16 0.003674670 -0.000601233 -0.003833478 10 8 0.003883547 0.001796301 -0.005115600 11 6 0.000063417 0.000390426 -0.000383733 12 6 0.000171584 -0.000153513 -0.000349635 13 1 0.000121815 0.000061133 -0.000195031 14 1 -0.000052580 0.000031200 0.000034766 15 1 0.000080994 0.000000343 -0.000126900 16 1 -0.000011170 -0.000014890 0.000000768 17 1 0.000176968 0.000072820 -0.000118415 18 1 0.000131146 -0.000039542 -0.000163442 19 8 0.000547156 0.000876159 -0.000170472 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115600 RMS 0.001553097 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 = 0.000004740 at pt 14 Maximum DWI gradient std dev = 0.026272368 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60621 # 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 0.520541 -0.362264 1.751172 2 6 0 0.121113 0.826877 1.199315 3 6 0 -0.786513 -1.576505 0.128018 4 6 0 0.060632 -1.603370 1.201846 5 1 0 -0.992169 -2.470042 -0.462703 6 1 0 0.546209 1.771687 1.543629 7 6 0 -1.616698 -0.378894 -0.152929 8 6 0 -1.107427 0.912832 0.382856 9 16 0 1.361701 0.369771 -0.789590 10 8 0 0.640459 -0.814631 -1.196251 11 6 0 -2.782054 -0.506991 -0.803857 12 6 0 -1.726767 2.087606 0.190112 13 1 0 -3.454547 0.316588 -0.996423 14 1 0 -3.145968 -1.448804 -1.189521 15 1 0 -2.640048 2.196505 -0.375348 16 1 0 -1.368856 3.022267 0.594442 17 1 0 0.496532 -2.531536 1.561381 18 1 0 1.280490 -0.391656 2.534778 19 8 0 2.711896 0.496874 -0.351048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370454 0.000000 3 C 2.411929 2.783470 0.000000 4 C 1.433046 2.431001 1.368022 0.000000 5 H 3.410610 3.856342 1.090712 2.151797 0.000000 6 H 2.144174 1.091753 3.871756 3.426896 4.938040 7 C 2.862459 2.510466 1.484052 2.479556 2.204290 8 C 2.479605 1.477601 2.522841 2.892470 3.488852 9 S 2.774688 2.388252 3.040529 3.090612 3.702985 10 O 2.984345 2.950086 2.090548 2.590208 2.438022 11 C 4.178068 3.770979 2.448353 3.647706 2.678366 12 C 3.672760 2.454096 3.783337 4.223945 4.662398 13 H 4.879697 4.226938 3.459274 4.568929 3.756790 14 H 4.824058 4.643176 2.705411 4.003101 2.491996 15 H 4.588977 3.461135 4.233742 4.921409 4.949727 16 H 4.045108 2.721327 4.658903 4.879437 5.605793 17 H 2.177691 3.398672 2.147747 1.086630 2.513349 18 H 1.091983 2.147660 3.386571 2.175549 4.297622 19 O 3.155865 3.037217 4.094786 3.721788 4.747120 6 7 8 9 10 6 H 0.000000 7 C 3.490198 0.000000 8 C 2.195345 1.488280 0.000000 9 S 2.841532 3.136351 2.786778 0.000000 10 O 3.768935 2.524510 2.921098 1.445120 0.000000 11 C 4.666948 1.340958 2.495708 4.235519 3.458644 12 C 2.664251 2.492672 1.341949 3.667343 3.993588 13 H 4.957341 2.138425 2.786914 4.820980 4.253077 14 H 5.610156 2.134923 3.493615 4.877114 3.839174 15 H 3.743685 2.780179 2.138134 4.418432 4.527974 16 H 2.476364 3.491116 2.136079 4.050583 4.686761 17 H 4.303547 3.469650 3.978099 3.833167 3.251617 18 H 2.490302 3.951916 3.469094 3.411421 3.809085 19 O 3.147245 4.420741 3.911376 1.425308 2.593311 11 12 13 14 15 11 C 0.000000 12 C 2.972127 0.000000 13 H 1.080561 2.744010 0.000000 14 H 1.080825 4.052618 1.802531 0.000000 15 H 2.740927 1.079670 2.140848 3.769232 0.000000 16 H 4.050683 1.079433 3.768509 5.131387 1.799529 17 H 4.521311 5.306591 5.501381 4.691224 5.995283 18 H 5.259663 4.548384 5.949081 5.880604 5.526123 19 O 5.603238 4.746052 6.202744 6.229227 5.615393 16 17 18 19 16 H 0.000000 17 H 5.937960 0.000000 18 H 4.736963 2.478140 0.000000 19 O 4.891227 4.211471 3.341617 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): 1.5377556 0.9282770 0.8523275 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 346.6153625583 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000040 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) = 0.430739006902E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=8.18D-05 Max=7.59D-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=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-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=3.92D-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 0.000103496 0.000309158 0.000459220 2 6 -0.003121196 0.000332692 0.004449647 3 6 -0.004968350 -0.001980376 0.004834809 4 6 -0.000432179 -0.000464496 0.000314173 5 1 -0.000567373 -0.000213576 0.000506001 6 1 -0.000275167 0.000042185 0.000335403 7 6 -0.000836239 -0.000564313 0.001172928 8 6 -0.000550491 -0.000403866 0.000858737 9 16 0.004606500 -0.000637518 -0.004792584 10 8 0.004468060 0.001938642 -0.006255766 11 6 0.000039978 0.000527106 -0.000551233 12 6 0.000206762 -0.000199073 -0.000503994 13 1 0.000157904 0.000085549 -0.000255566 14 1 -0.000069249 0.000045415 0.000028177 15 1 0.000110223 0.000000648 -0.000173509 16 1 -0.000011335 -0.000018523 -0.000011591 17 1 0.000187101 0.000064614 -0.000117586 18 1 0.000151710 -0.000041640 -0.000162156 19 8 0.000799846 0.001177373 -0.000135110 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255766 RMS 0.001861571 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 = 0.000003332 at pt 67 Maximum DWI gradient std dev = 0.014768501 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.90934 # 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 0.520915 -0.360332 1.752823 2 6 0 0.110055 0.827354 1.215517 3 6 0 -0.803822 -1.583494 0.145859 4 6 0 0.058589 -1.605325 1.202355 5 1 0 -1.015562 -2.478091 -0.440986 6 1 0 0.534397 1.773143 1.557976 7 6 0 -1.619783 -0.380807 -0.148376 8 6 0 -1.109712 0.911234 0.386223 9 16 0 1.367884 0.368744 -0.796264 10 8 0 0.652525 -0.809229 -1.213071 11 6 0 -2.782075 -0.505042 -0.806052 12 6 0 -1.726034 2.086920 0.188155 13 1 0 -3.448358 0.321198 -1.007811 14 1 0 -3.148959 -1.446856 -1.188882 15 1 0 -2.635554 2.196563 -0.383349 16 1 0 -1.369193 3.021583 0.593531 17 1 0 0.504907 -2.530557 1.557458 18 1 0 1.287832 -0.393481 2.529365 19 8 0 2.714264 0.500210 -0.351319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366785 0.000000 3 C 2.415240 2.791331 0.000000 4 C 1.437626 2.433259 1.363969 0.000000 5 H 3.414449 3.864839 1.090653 2.148508 0.000000 6 H 2.142397 1.091725 3.879681 3.430293 4.946839 7 C 2.863139 2.512408 1.482843 2.478074 2.202114 8 C 2.478592 1.477361 2.524879 2.892070 3.490080 9 S 2.783299 2.416551 3.068410 3.099303 3.729813 10 O 3.002559 2.978375 2.137084 2.611669 2.482686 11 C 4.180732 3.771795 2.445951 3.648793 2.673343 12 C 3.672329 2.452183 3.784732 4.224470 4.662608 13 H 4.882695 4.226309 3.457221 4.571105 3.751773 14 H 4.827228 4.644818 2.701827 4.003934 2.484789 15 H 4.589579 3.459692 4.233690 4.922115 4.947735 16 H 4.043985 2.718397 4.661200 4.880318 5.607289 17 H 2.179059 3.398293 2.145299 1.086900 2.511644 18 H 1.091915 2.145645 3.387070 2.177283 4.298163 19 O 3.158912 3.056779 4.118973 3.728242 4.773878 6 7 8 9 10 6 H 0.000000 7 C 3.491652 0.000000 8 C 2.195220 1.488401 0.000000 9 S 2.865220 3.147656 2.798402 0.000000 10 O 3.789631 2.545684 2.936531 1.439822 0.000000 11 C 4.666663 1.341228 2.494825 4.240961 3.471984 12 C 2.661656 2.492833 1.342132 3.673354 4.001082 13 H 4.955174 2.138954 2.785810 4.821120 4.258784 14 H 5.610770 2.134828 3.492860 4.883894 3.854664 15 H 3.741205 2.780258 2.138341 4.420286 4.531521 16 H 2.472329 3.491343 2.136324 4.057175 4.693216 17 H 4.303801 3.470677 3.978028 3.832843 3.265056 18 H 2.491089 3.952807 3.470383 3.412800 3.818676 19 O 3.165057 4.427340 3.916082 1.424078 2.589983 11 12 13 14 15 11 C 0.000000 12 C 2.970175 0.000000 13 H 1.080422 2.741261 0.000000 14 H 1.080822 4.050743 1.802343 0.000000 15 H 2.738396 1.079752 2.137194 3.766559 0.000000 16 H 4.048723 1.079473 3.765542 5.129475 1.799618 17 H 4.526934 5.307840 5.508304 4.697608 5.997906 18 H 5.263230 4.551597 5.954315 5.883882 5.530387 19 O 5.605983 4.746042 6.200075 6.234578 5.612413 16 17 18 19 16 H 0.000000 17 H 5.938658 0.000000 18 H 4.740242 2.474806 0.000000 19 O 4.891286 4.208352 3.336424 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): 1.5299997 0.9229592 0.8497366 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 346.1795224126 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = 0.313958442473E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-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=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-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=3.92D-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 0.000108759 0.000233957 0.000523808 2 6 -0.003308972 0.000213614 0.004653826 3 6 -0.005054242 -0.001919319 0.005062329 4 6 -0.000427383 -0.000443239 0.000412007 5 1 -0.000628838 -0.000219453 0.000587973 6 1 -0.000325525 0.000034588 0.000394390 7 6 -0.001090552 -0.000605596 0.001460888 8 6 -0.000759744 -0.000478044 0.001146405 9 16 0.005138185 -0.000618290 -0.005308629 10 8 0.004572046 0.001867459 -0.006782459 11 6 0.000020207 0.000623473 -0.000681230 12 6 0.000229167 -0.000233008 -0.000627861 13 1 0.000182837 0.000099843 -0.000291388 14 1 -0.000077012 0.000058298 0.000012104 15 1 0.000131479 -0.000000730 -0.000206010 16 1 -0.000008045 -0.000019358 -0.000028630 17 1 0.000170206 0.000051387 -0.000102529 18 1 0.000150499 -0.000038400 -0.000144965 19 8 0.000976926 0.001392816 -0.000080030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006782459 RMS 0.001987504 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 = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010092321 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21249 # 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 0.521302 -0.358977 1.754638 2 6 0 0.098990 0.827538 1.231345 3 6 0 -0.820465 -1.589786 0.163240 4 6 0 0.056807 -1.607054 1.203367 5 1 0 -1.040270 -2.486410 -0.417510 6 1 0 0.521286 1.774203 1.573810 7 6 0 -1.623559 -0.382770 -0.143096 8 6 0 -1.112567 0.909473 0.390390 9 16 0 1.374411 0.367828 -0.803179 10 8 0 0.664090 -0.804380 -1.230232 11 6 0 -2.782133 -0.502902 -0.808555 12 6 0 -1.725253 2.086165 0.185901 13 1 0 -3.441666 0.326198 -1.019968 14 1 0 -3.152010 -1.444509 -1.188982 15 1 0 -2.630578 2.196570 -0.392208 16 1 0 -1.369332 3.020928 0.591941 17 1 0 0.511971 -2.529858 1.554251 18 1 0 1.294488 -0.395085 2.524709 19 8 0 2.716903 0.503902 -0.351444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363818 0.000000 3 C 2.418218 2.798160 0.000000 4 C 1.441302 2.435118 1.360797 0.000000 5 H 3.417998 3.872840 1.090651 2.145714 0.000000 6 H 2.140830 1.091691 3.886698 3.433054 4.955465 7 C 2.863981 2.514182 1.481785 2.476986 2.200188 8 C 2.477835 1.477089 2.526503 2.891587 3.491411 9 S 2.792574 2.444856 3.095755 3.108450 3.758470 10 O 3.021295 3.006968 2.182323 2.633530 2.528752 11 C 4.183701 3.772549 2.444145 3.650556 2.668577 12 C 3.672419 2.450502 3.785733 4.225026 4.662805 13 H 4.886002 4.225635 3.455672 4.573838 3.747055 14 H 4.830787 4.646416 2.699206 4.005778 2.477937 15 H 4.590654 3.458426 4.233381 4.922951 4.945707 16 H 4.043528 2.715836 4.663017 4.881181 5.608747 17 H 2.180130 3.398078 2.143370 1.087135 2.509817 18 H 1.091847 2.144018 3.387753 2.178685 4.298998 19 O 3.162405 3.076268 4.142632 3.734927 4.802362 6 7 8 9 10 6 H 0.000000 7 C 3.492943 0.000000 8 C 2.194929 1.488494 0.000000 9 S 2.890638 3.160210 2.811236 0.000000 10 O 3.812103 2.567675 2.953002 1.435619 0.000000 11 C 4.666201 1.341477 2.493937 4.246770 3.484990 12 C 2.659050 2.492834 1.342313 3.679522 4.008697 13 H 4.952714 2.139405 2.784604 4.821133 4.263760 14 H 5.611259 2.134791 3.492131 4.891001 3.869636 15 H 3.738698 2.780133 2.138558 4.421892 4.534625 16 H 2.468365 3.491429 2.136537 4.063672 4.699799 17 H 4.304115 3.471521 3.977776 3.833779 3.279292 18 H 2.491557 3.953774 3.471470 3.415151 3.829426 19 O 3.184493 4.434997 3.921689 1.422977 2.588032 11 12 13 14 15 11 C 0.000000 12 C 2.968030 0.000000 13 H 1.080318 2.738188 0.000000 14 H 1.080814 4.048654 1.802185 0.000000 15 H 2.735591 1.079820 2.133128 3.763535 0.000000 16 H 4.046575 1.079504 3.762231 5.127354 1.799682 17 H 4.532386 5.308976 5.514971 4.704048 6.000286 18 H 5.266982 4.554718 5.959541 5.887626 5.534547 19 O 5.609099 4.746056 6.197295 6.240345 5.609129 16 17 18 19 16 H 0.000000 17 H 5.939408 0.000000 18 H 4.743488 2.472120 0.000000 19 O 4.891085 4.206791 3.332221 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): 1.5221024 0.9174244 0.8470414 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 345.7306272007 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = 0.193582314597E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.70D-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=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-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 0.000103106 0.000140193 0.000558593 2 6 -0.003294170 0.000082813 0.004570204 3 6 -0.004849233 -0.001743712 0.004990006 4 6 -0.000407382 -0.000402248 0.000494959 5 1 -0.000645632 -0.000206778 0.000631214 6 1 -0.000353039 0.000022454 0.000424773 7 6 -0.001290816 -0.000610842 0.001665736 8 6 -0.000936558 -0.000519189 0.001376621 9 16 0.005373706 -0.000595702 -0.005515121 10 8 0.004424768 0.001723391 -0.006892720 11 6 0.000011813 0.000678025 -0.000769396 12 6 0.000244730 -0.000255512 -0.000714588 13 1 0.000196737 0.000105610 -0.000305622 14 1 -0.000076427 0.000068096 -0.000009196 15 1 0.000144567 -0.000003487 -0.000223922 16 1 -0.000001855 -0.000018220 -0.000047446 17 1 0.000142680 0.000038063 -0.000082975 18 1 0.000139002 -0.000033498 -0.000123572 19 8 0.001074002 0.001530544 -0.000027549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892720 RMS 0.002001395 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= -0.0004019367 Current lowest Hessian eigenvalue = 0.0000625294 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007783393 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.51567 # 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 0.521670 -0.358095 1.756586 2 6 0 0.087986 0.827405 1.246771 3 6 0 -0.836457 -1.595433 0.180219 4 6 0 0.055181 -1.608607 1.204805 5 1 0 -1.065735 -2.494724 -0.392756 6 1 0 0.507220 1.774850 1.590721 7 6 0 -1.627973 -0.384759 -0.137149 8 6 0 -1.115975 0.907578 0.395309 9 16 0 1.381229 0.366959 -0.810309 10 8 0 0.675240 -0.799927 -1.247611 11 6 0 -2.782198 -0.500616 -0.811331 12 6 0 -1.724414 2.085353 0.183383 13 1 0 -3.434579 0.331460 -1.032622 14 1 0 -3.154955 -1.441802 -1.189949 15 1 0 -2.625210 2.196487 -0.401723 16 1 0 -1.369189 3.020335 0.589591 17 1 0 0.517850 -2.529427 1.551700 18 1 0 1.300544 -0.396511 2.520693 19 8 0 2.719740 0.507920 -0.351450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361397 0.000000 3 C 2.420836 2.803974 0.000000 4 C 1.444249 2.436594 1.358296 0.000000 5 H 3.421214 3.880162 1.090684 2.143328 0.000000 6 H 2.139433 1.091655 3.892787 3.435266 4.963630 7 C 2.864945 2.515768 1.480861 2.476217 2.198499 8 C 2.477273 1.476800 2.527737 2.891034 3.492739 9 S 2.802409 2.473068 3.122540 3.118004 3.788299 10 O 3.040394 3.035624 2.226377 2.655707 2.575676 11 C 4.186891 3.773245 2.442888 3.652830 2.664191 12 C 3.672914 2.449086 3.786379 4.225589 4.662929 13 H 4.889486 4.224933 3.454582 4.576938 3.742748 14 H 4.834673 4.647964 2.697480 4.008446 2.471640 15 H 4.592063 3.457362 4.232842 4.923837 4.943633 16 H 4.043638 2.713704 4.664408 4.882051 5.610077 17 H 2.180980 3.397952 2.141834 1.087340 2.507958 18 H 1.091778 2.142696 3.388511 2.179832 4.299995 19 O 3.166277 3.095562 4.165729 3.741857 4.831914 6 7 8 9 10 6 H 0.000000 7 C 3.494065 0.000000 8 C 2.194524 1.488552 0.000000 9 S 2.917360 3.173881 2.825210 0.000000 10 O 3.835861 2.590421 2.970388 1.432228 0.000000 11 C 4.665605 1.341708 2.493048 4.252860 3.497686 12 C 2.656539 2.492689 1.342485 3.685827 4.016332 13 H 4.950058 2.139782 2.783311 4.821067 4.268122 14 H 5.611640 2.134807 3.491427 4.898236 3.884034 15 H 3.736272 2.779805 2.138770 4.423310 4.537289 16 H 2.464631 3.491387 2.136728 4.070003 4.706315 17 H 4.304466 3.472227 3.977389 3.835826 3.294250 18 H 2.491791 3.954804 3.472387 3.418329 3.841076 19 O 3.205055 4.443580 3.928114 1.421982 2.587189 11 12 13 14 15 11 C 0.000000 12 C 2.965738 0.000000 13 H 1.080241 2.734863 0.000000 14 H 1.080801 4.046395 1.802054 0.000000 15 H 2.732543 1.079877 2.128717 3.760197 0.000000 16 H 4.044289 1.079527 3.758651 5.125075 1.799727 17 H 4.537654 5.310012 5.521330 4.710527 6.002412 18 H 5.270864 4.557745 5.964678 5.891772 5.538565 19 O 5.612482 4.746034 6.194414 6.246322 5.605557 16 17 18 19 16 H 0.000000 17 H 5.940237 0.000000 18 H 4.746732 2.469997 0.000000 19 O 4.890514 4.206634 3.328862 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): 1.5141454 0.9117280 0.8442680 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 345.2739781342 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = 0.749089118358E-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=7.55D-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=1.67D-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 0.000085123 0.000055397 0.000569422 2 6 -0.003158941 -0.000036307 0.004329892 3 6 -0.004512497 -0.001533013 0.004761479 4 6 -0.000394891 -0.000359624 0.000555814 5 1 -0.000630267 -0.000183399 0.000642195 6 1 -0.000360759 0.000009164 0.000431157 7 6 -0.001429444 -0.000592252 0.001789866 8 6 -0.001069051 -0.000531554 0.001536965 9 16 0.005401116 -0.000579941 -0.005512845 10 8 0.004166703 0.001570348 -0.006742985 11 6 0.000015677 0.000693659 -0.000816117 12 6 0.000256485 -0.000267771 -0.000762087 13 1 0.000201368 0.000104517 -0.000303257 14 1 -0.000069413 0.000073900 -0.000031247 15 1 0.000150406 -0.000006936 -0.000228899 16 1 0.000006194 -0.000016095 -0.000065099 17 1 0.000113629 0.000026524 -0.000063932 18 1 0.000123907 -0.000028679 -0.000103644 19 8 0.001104656 0.001602063 0.000013322 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742985 RMS 0.001949867 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322665 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81885 # 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 0.521978 -0.357595 1.758639 2 6 0 0.077097 0.826962 1.261781 3 6 0 -0.851864 -1.600514 0.196854 4 6 0 0.053602 -1.610033 1.206611 5 1 0 -1.091495 -2.502828 -0.367163 6 1 0 0.492535 1.775094 1.608323 7 6 0 -1.632957 -0.386753 -0.130613 8 6 0 -1.119892 0.905579 0.400898 9 16 0 1.388293 0.366103 -0.817627 10 8 0 0.686072 -0.795744 -1.265130 11 6 0 -2.782242 -0.498246 -0.814330 12 6 0 -1.723506 2.084496 0.180657 13 1 0 -3.427207 0.336844 -1.045527 14 1 0 -3.157650 -1.438811 -1.191816 15 1 0 -2.619545 2.196294 -0.411674 16 1 0 -1.368691 3.019819 0.586475 17 1 0 0.522678 -2.529235 1.549729 18 1 0 1.306086 -0.397805 2.517184 19 8 0 2.722711 0.512228 -0.351363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359399 0.000000 3 C 2.423109 2.808857 0.000000 4 C 1.446621 2.437733 1.356306 0.000000 5 H 3.424084 3.886717 1.090738 2.141283 0.000000 6 H 2.138182 1.091620 3.897996 3.437021 4.971147 7 C 2.865985 2.517171 1.480053 2.475694 2.197023 8 C 2.476854 1.476510 2.528631 2.890426 3.493990 9 S 2.812720 2.501113 3.148818 3.127947 3.818774 10 O 3.059752 3.064198 2.269427 2.678169 2.623019 11 C 4.190205 3.773888 2.442098 3.655445 2.660250 12 C 3.673695 2.447936 3.786729 4.226137 4.662948 13 H 4.893021 4.224219 3.453875 4.580227 3.738912 14 H 4.838788 4.649457 2.696516 4.011721 2.466005 15 H 4.593667 3.456501 4.232110 4.924701 4.941525 16 H 4.044197 2.712004 4.665447 4.882931 5.611229 17 H 2.181665 3.397869 2.140598 1.087518 2.506138 18 H 1.091711 2.141613 3.389275 2.180783 4.301043 19 O 3.170478 3.114574 4.188294 3.749056 4.861993 6 7 8 9 10 6 H 0.000000 7 C 3.495024 0.000000 8 C 2.194049 1.488577 0.000000 9 S 2.944974 3.188531 2.840217 0.000000 10 O 3.860492 2.613867 2.988588 1.429427 0.000000 11 C 4.664920 1.341922 2.492170 4.259163 3.510118 12 C 2.654204 2.492420 1.342647 3.692254 4.023947 13 H 4.947308 2.140092 2.781961 4.820978 4.272007 14 H 5.611935 2.134869 3.490754 4.905439 3.897834 15 H 3.734011 2.779295 2.138967 4.424609 4.539580 16 H 2.461235 3.491244 2.136902 4.076110 4.712645 17 H 4.304833 3.472829 3.976908 3.838834 3.309852 18 H 2.491863 3.955872 3.473160 3.422174 3.853397 19 O 3.226280 4.452948 3.935254 1.421065 2.587211 11 12 13 14 15 11 C 0.000000 12 C 2.963355 0.000000 13 H 1.080189 2.731375 0.000000 14 H 1.080782 4.044025 1.801946 0.000000 15 H 2.729313 1.079926 2.124063 3.756616 0.000000 16 H 4.041926 1.079543 3.754900 5.122702 1.799758 17 H 4.542707 5.310952 5.527328 4.716981 6.004273 18 H 5.274798 4.560658 5.969646 5.896211 5.542394 19 O 5.616040 4.745938 6.191455 6.252324 5.601734 16 17 18 19 16 H 0.000000 17 H 5.941140 0.000000 18 H 4.749971 2.468337 0.000000 19 O 4.889492 4.207706 3.326191 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): 1.5061826 0.9059165 0.8414336 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 344.8133809148 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.390499153752E-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=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-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 0.000055270 -0.000011673 0.000562912 2 6 -0.002958109 -0.000131972 0.004012928 3 6 -0.004134010 -0.001327231 0.004459942 4 6 -0.000397954 -0.000321979 0.000596907 5 1 -0.000595048 -0.000155982 0.000629521 6 1 -0.000353500 -0.000003114 0.000420047 7 6 -0.001509741 -0.000559206 0.001843903 8 6 -0.001154626 -0.000521053 0.001627901 9 16 0.005289960 -0.000563358 -0.005374029 10 8 0.003874831 0.001428330 -0.006446546 11 6 0.000028538 0.000676085 -0.000825182 12 6 0.000265276 -0.000271468 -0.000772248 13 1 0.000198967 0.000098417 -0.000289689 14 1 -0.000058472 0.000075586 -0.000050385 15 1 0.000150430 -0.000010298 -0.000223657 16 1 0.000014878 -0.000013855 -0.000079253 17 1 0.000086735 0.000017345 -0.000047223 18 1 0.000108212 -0.000024596 -0.000087125 19 8 0.001088363 0.001620021 0.000041277 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446546 RMS 0.001861961 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506943 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12205 # 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 0.522177 -0.357403 1.760777 2 6 0 0.066360 0.826243 1.276371 3 6 0 -0.866776 -1.605115 0.213202 4 6 0 0.051965 -1.611370 1.208747 5 1 0 -1.117222 -2.510594 -0.341082 6 1 0 0.477522 1.774959 1.626288 7 6 0 -1.638435 -0.388734 -0.123574 8 6 0 -1.124259 0.903514 0.407061 9 16 0 1.395566 0.365249 -0.825108 10 8 0 0.696692 -0.791744 -1.282753 11 6 0 -2.782241 -0.495857 -0.817488 12 6 0 -1.722525 2.083604 0.177791 13 1 0 -3.419648 0.342216 -1.058485 14 1 0 -3.159989 -1.435638 -1.194525 15 1 0 -2.613674 2.195989 -0.421840 16 1 0 -1.367793 3.019381 0.582656 17 1 0 0.526566 -2.529251 1.548280 18 1 0 1.311177 -0.399005 2.514059 19 8 0 2.725770 0.516782 -0.351206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357732 0.000000 3 C 2.425069 2.812929 0.000000 4 C 1.448540 2.438593 1.354708 0.000000 5 H 3.426612 3.892493 1.090801 2.139526 0.000000 6 H 2.137065 1.091585 3.902415 3.438410 4.977923 7 C 2.867055 2.518401 1.479344 2.475353 2.195737 8 C 2.476532 1.476227 2.529248 2.889783 3.495125 9 S 2.823444 2.528936 3.174683 3.138289 3.849527 10 O 3.079316 3.092623 2.311685 2.700932 2.670482 11 C 4.193543 3.774483 2.441676 3.658240 2.656768 12 C 3.674649 2.447028 3.786846 4.226644 4.662861 13 H 4.896498 4.223516 3.453468 4.583551 3.735553 14 H 4.843010 4.650889 2.696154 4.015377 2.461055 15 H 4.595345 3.455823 4.231232 4.925488 4.939415 16 H 4.045075 2.710699 4.666206 4.883806 5.612193 17 H 2.182223 3.397803 2.139593 1.087673 2.504411 18 H 1.091644 2.140718 3.390003 2.181578 4.302064 19 O 3.174980 3.133247 4.210391 3.756557 4.892208 6 7 8 9 10 6 H 0.000000 7 C 3.495835 0.000000 8 C 2.193544 1.488575 0.000000 9 S 2.973118 3.204029 2.856131 0.000000 10 O 3.885681 2.637979 3.007529 1.427058 0.000000 11 C 4.664194 1.342119 2.491317 4.265634 3.522356 12 C 2.652096 2.492057 1.342795 3.698789 4.031553 13 H 4.944562 2.140342 2.780592 4.820921 4.275560 14 H 5.612166 2.134964 3.490116 4.912509 3.911058 15 H 3.731969 2.778642 2.139142 4.425860 4.541612 16 H 2.458240 3.491026 2.137063 4.081957 4.718742 17 H 4.305195 3.473346 3.976364 3.842689 3.326052 18 H 2.491834 3.956947 3.473809 3.426551 3.866216 19 O 3.247786 4.462966 3.943001 1.420208 2.587891 11 12 13 14 15 11 C 0.000000 12 C 2.960945 0.000000 13 H 1.080154 2.727827 0.000000 14 H 1.080759 4.041611 1.801859 0.000000 15 H 2.725984 1.079970 2.119289 3.752895 0.000000 16 H 4.039551 1.079551 3.751089 5.120307 1.799780 17 H 4.547499 5.311786 5.532915 4.723310 6.005861 18 H 5.278699 4.563425 5.974378 5.900808 5.545986 19 O 5.619702 4.745745 6.188448 6.258218 5.597713 16 17 18 19 16 H 0.000000 17 H 5.942082 0.000000 18 H 4.753164 2.467041 0.000000 19 O 4.887981 4.209853 3.324077 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): 1.4982460 0.9000258 0.8385462 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 344.3512351565 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 0.000052 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) = -0.146691043875E-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=2.91D-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 0.000015369 -0.000060634 0.000545218 2 6 -0.002726120 -0.000201458 0.003665492 3 6 -0.003759029 -0.001142814 0.004131218 4 6 -0.000417049 -0.000290567 0.000623371 5 1 -0.000549585 -0.000128777 0.000601333 6 1 -0.000336017 -0.000013289 0.000397479 7 6 -0.001540028 -0.000518311 0.001841062 8 6 -0.001196686 -0.000494106 0.001657146 9 16 0.005090656 -0.000537929 -0.005149960 10 8 0.003588930 0.001300746 -0.006078393 11 6 0.000045441 0.000632682 -0.000802286 12 6 0.000270510 -0.000268400 -0.000749630 13 1 0.000191675 0.000088968 -0.000269490 14 1 -0.000045984 0.000073612 -0.000064344 15 1 0.000146119 -0.000012984 -0.000211064 16 1 0.000023088 -0.000012082 -0.000088566 17 1 0.000062886 0.000010357 -0.000032901 18 1 0.000092965 -0.000021306 -0.000073954 19 8 0.001042858 0.001596293 0.000058270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078393 RMS 0.001755313 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 = 0.005157643 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42526 # 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 0.522217 -0.357458 1.762986 2 6 0 0.055809 0.825287 1.290536 3 6 0 -0.881285 -1.609318 0.229309 4 6 0 0.050169 -1.612650 1.211197 5 1 0 -1.142702 -2.517956 -0.314776 6 1 0 0.462422 1.774478 1.644347 7 6 0 -1.644331 -0.390690 -0.116120 8 6 0 -1.129008 0.901413 0.413687 9 16 0 1.403018 0.364400 -0.832731 10 8 0 0.707206 -0.787866 -1.300477 11 6 0 -2.782185 -0.493514 -0.820735 12 6 0 -1.721470 2.082689 0.174865 13 1 0 -3.411988 0.347457 -1.071347 14 1 0 -3.161919 -1.432397 -1.197942 15 1 0 -2.607680 2.195588 -0.432017 16 1 0 -1.366475 3.019005 0.578259 17 1 0 0.529576 -2.529446 1.547324 18 1 0 1.315848 -0.400146 2.511231 19 8 0 2.728885 0.521539 -0.350997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356330 0.000000 3 C 2.426755 2.816318 0.000000 4 C 1.450106 2.439233 1.353411 0.000000 5 H 3.428820 3.897528 1.090867 2.138016 0.000000 6 H 2.136072 1.091550 3.906144 3.439507 4.983932 7 C 2.868113 2.519475 1.478721 2.475134 2.194620 8 C 2.476269 1.475958 2.529650 2.889116 3.496131 9 S 2.834544 2.556492 3.200239 3.149058 3.880328 10 O 3.099078 3.120886 2.353366 2.724054 2.717899 11 C 4.196808 3.775038 2.441523 3.661071 2.653727 12 C 3.675674 2.446325 3.786792 4.227081 4.662688 13 H 4.899828 4.222846 3.453278 4.586780 3.732646 14 H 4.847211 4.652251 2.696227 4.019198 2.456758 15 H 4.596992 3.455299 4.230261 4.926154 4.937348 16 H 4.046139 2.709729 4.666750 4.884641 5.612979 17 H 2.182681 3.397739 2.138768 1.087809 2.502811 18 H 1.091578 2.139972 3.390672 2.182246 4.303011 19 O 3.179772 3.151544 4.232096 3.764403 4.922299 6 7 8 9 10 6 H 0.000000 7 C 3.496513 0.000000 8 C 2.193038 1.488550 0.000000 9 S 3.001492 3.220253 2.872820 0.000000 10 O 3.911204 2.662739 3.027161 1.425012 0.000000 11 C 4.663464 1.342299 2.490505 4.272246 3.534494 12 C 2.650237 2.491631 1.342930 3.705427 4.039206 13 H 4.941906 2.140544 2.779243 4.820944 4.278927 14 H 5.612353 2.135080 3.489519 4.919402 3.923782 15 H 3.730167 2.777889 2.139294 4.427134 4.543533 16 H 2.455658 3.490758 2.137212 4.087531 4.724624 17 H 4.305542 3.473787 3.975780 3.847325 3.342846 18 H 2.491749 3.957994 3.474344 3.431357 3.879419 19 O 3.269268 4.473517 3.951251 1.419396 2.589062 11 12 13 14 15 11 C 0.000000 12 C 2.958573 0.000000 13 H 1.080134 2.724321 0.000000 14 H 1.080734 4.039223 1.801788 0.000000 15 H 2.722650 1.080009 2.114532 3.749147 0.000000 16 H 4.037228 1.079554 3.747332 5.117958 1.799795 17 H 4.551976 5.312499 5.538044 4.729391 6.007172 18 H 5.282479 4.566002 5.978813 5.905413 5.549290 19 O 5.623423 4.745459 6.185428 6.263925 5.593562 16 17 18 19 16 H 0.000000 17 H 5.943014 0.000000 18 H 4.756241 2.466021 0.000000 19 O 4.885983 4.212967 3.322428 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): 1.4903526 0.8940807 0.8356067 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 343.8888272638 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.247263829687E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=7.32D-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=8.03D-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 -0.000031927 -0.000094396 0.000521792 2 6 -0.002483836 -0.000246960 0.003313063 3 6 -0.003407252 -0.000983818 0.003799577 4 6 -0.000449220 -0.000264733 0.000640568 5 1 -0.000500373 -0.000103981 0.000564117 6 1 -0.000312211 -0.000021023 0.000368099 7 6 -0.001530128 -0.000473964 0.001794282 8 6 -0.001201648 -0.000456725 0.001635628 9 16 0.004838680 -0.000499942 -0.004876791 10 8 0.003327706 0.001186220 -0.005684955 11 6 0.000061439 0.000571324 -0.000753931 12 6 0.000270909 -0.000260280 -0.000700331 13 1 0.000181234 0.000077541 -0.000245982 14 1 -0.000033841 0.000068765 -0.000072264 15 1 0.000138732 -0.000014698 -0.000193656 16 1 0.000029992 -0.000011028 -0.000092651 17 1 0.000041881 0.000005116 -0.000020367 18 1 0.000078414 -0.000018749 -0.000063317 19 8 0.000981449 0.001541332 0.000067120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684955 RMS 0.001640603 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 = 0.005108131 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72848 # 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 0.522043 -0.357712 1.765265 2 6 0 0.045469 0.824133 1.304265 3 6 0 -0.895476 -1.613194 0.245209 4 6 0 0.048120 -1.613896 1.213959 5 1 0 -1.167810 -2.524891 -0.288431 6 1 0 0.447430 1.773690 1.662279 7 6 0 -1.650573 -0.392610 -0.108337 8 6 0 -1.134070 0.899304 0.420667 9 16 0 1.410627 0.363572 -0.840478 10 8 0 0.717723 -0.784073 -1.318322 11 6 0 -2.782078 -0.491279 -0.823993 12 6 0 -1.720352 2.081760 0.171963 13 1 0 -3.404300 0.352465 -1.084003 14 1 0 -3.163436 -1.429200 -1.201882 15 1 0 -2.601641 2.195118 -0.442022 16 1 0 -1.364751 3.018667 0.573445 17 1 0 0.531730 -2.529799 1.546870 18 1 0 1.320097 -0.401252 2.508646 19 8 0 2.732035 0.526454 -0.350750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.428202 2.819139 0.000000 4 C 1.451392 2.439702 1.352350 0.000000 5 H 3.430734 3.901883 1.090930 2.136721 0.000000 6 H 2.135193 1.091515 3.909280 3.440375 4.989196 7 C 2.869122 2.520410 1.478172 2.474988 2.193654 8 C 2.476034 1.475706 2.529894 2.888435 3.497009 9 S 2.846002 2.583737 3.225590 3.160304 3.911051 10 O 3.119067 3.149002 2.394678 2.747621 2.765205 11 C 4.199918 3.775555 2.441548 3.663815 2.651088 12 C 3.676680 2.445784 3.786618 4.227425 4.662456 13 H 4.902943 4.222227 3.453233 4.589816 3.730147 14 H 4.851268 4.653531 2.696584 4.022995 2.453050 15 H 4.598528 3.454896 4.229247 4.926672 4.935377 16 H 4.047266 2.709021 4.667129 4.885396 5.613613 17 H 2.183060 3.397672 2.138084 1.087928 2.501358 18 H 1.091513 2.139341 3.391271 2.182806 4.303855 19 O 3.184860 3.169436 4.253481 3.772640 4.952109 6 7 8 9 10 6 H 0.000000 7 C 3.497078 0.000000 8 C 2.192554 1.488511 0.000000 9 S 3.029847 3.237096 2.890152 0.000000 10 O 3.936902 2.688147 3.047455 1.423215 0.000000 11 C 4.662763 1.342461 2.489745 4.278997 3.546646 12 C 2.648628 2.491173 1.343050 3.712174 4.046994 13 H 4.939411 2.140705 2.777951 4.821094 4.282254 14 H 5.612511 2.135207 3.488971 4.926123 3.936133 15 H 3.728608 2.777087 2.139423 4.428501 4.545510 16 H 2.453472 3.490463 2.137347 4.092851 4.730361 17 H 4.305862 3.474153 3.975170 3.852725 3.360279 18 H 2.491638 3.958984 3.474772 3.436537 3.892954 19 O 3.290487 4.484496 3.959908 1.418620 2.590585 11 12 13 14 15 11 C 0.000000 12 C 2.956301 0.000000 13 H 1.080124 2.720955 0.000000 14 H 1.080708 4.036927 1.801732 0.000000 15 H 2.719409 1.080045 2.109923 3.745488 0.000000 16 H 4.035018 1.079553 3.743732 5.115718 1.799806 17 H 4.556082 5.313071 5.542678 4.735104 6.008207 18 H 5.286060 4.568344 5.982905 5.909887 5.552262 19 O 5.627183 4.745099 6.182438 6.269416 5.589353 16 17 18 19 16 H 0.000000 17 H 5.943877 0.000000 18 H 4.759124 2.465208 0.000000 19 O 4.883535 4.216988 3.321197 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): 1.4825108 0.8880966 0.8326108 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 343.4266365117 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.340531744899E-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=7.83D-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 -0.000083651 -0.000116638 0.000497115 2 6 -0.002243406 -0.000272740 0.002969253 3 6 -0.003085180 -0.000848735 0.003477281 4 6 -0.000490274 -0.000243507 0.000652980 5 1 -0.000451314 -0.000082392 0.000522464 6 1 -0.000284939 -0.000026385 0.000335158 7 6 -0.001489544 -0.000429041 0.001715189 8 6 -0.001176955 -0.000413971 0.001574972 9 16 0.004558725 -0.000449685 -0.004579694 10 8 0.003097967 0.001082714 -0.005293182 11 6 0.000072616 0.000499519 -0.000686691 12 6 0.000265117 -0.000248636 -0.000631055 13 1 0.000168895 0.000065231 -0.000221320 14 1 -0.000023320 0.000061949 -0.000074394 15 1 0.000129202 -0.000015409 -0.000173453 16 1 0.000035087 -0.000010680 -0.000091886 17 1 0.000023261 0.000001140 -0.000008954 18 1 0.000064575 -0.000016799 -0.000054293 19 8 0.000913138 0.001464065 0.000070510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005293182 RMS 0.001524351 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 21 Maximum DWI gradient std dev = 0.005226156 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03170 # 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 0.521605 -0.358131 1.767620 2 6 0 0.035367 0.822820 1.317539 3 6 0 -0.909417 -1.616800 0.260926 4 6 0 0.045730 -1.615128 1.217052 5 1 0 -1.192475 -2.531398 -0.262184 6 1 0 0.432714 1.772633 1.679892 7 6 0 -1.657093 -0.394487 -0.100311 8 6 0 -1.139375 0.897212 0.427894 9 16 0 1.418377 0.362786 -0.848340 10 8 0 0.728353 -0.780339 -1.336323 11 6 0 -2.781936 -0.489202 -0.827186 12 6 0 -1.719193 2.080824 0.169172 13 1 0 -3.396654 0.357158 -1.096368 14 1 0 -3.164576 -1.426146 -1.206131 15 1 0 -2.595635 2.194609 -0.451688 16 1 0 -1.362658 3.018337 0.568397 17 1 0 0.533012 -2.530296 1.546961 18 1 0 1.323901 -0.402345 2.506289 19 8 0 2.735211 0.531483 -0.350474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.429444 2.821488 0.000000 4 C 1.452454 2.440040 1.351475 0.000000 5 H 3.432385 3.905624 1.090988 2.135612 0.000000 6 H 2.134422 1.091480 3.911910 3.441061 4.993754 7 C 2.870054 2.521221 1.477687 2.474876 2.192821 8 C 2.475805 1.475473 2.530022 2.887749 3.497770 9 S 2.857825 2.610628 3.250823 3.172088 3.941627 10 O 3.139342 3.177001 2.435808 2.771745 2.812395 11 C 4.202807 3.776036 2.441678 3.666376 2.648807 12 C 3.677596 2.445363 3.786367 4.227655 4.662198 13 H 4.905794 4.221676 3.453274 4.592584 3.728005 14 H 4.855078 4.654717 2.697099 4.026610 2.449858 15 H 4.599891 3.454582 4.228237 4.927027 4.933550 16 H 4.048348 2.708501 4.667382 4.886031 5.614124 17 H 2.183374 3.397598 2.137514 1.088034 2.500062 18 H 1.091451 2.138803 3.391794 2.183276 4.304585 19 O 3.190264 3.186895 4.274604 3.781320 4.981541 6 7 8 9 10 6 H 0.000000 7 C 3.497545 0.000000 8 C 2.192105 1.488461 0.000000 9 S 3.057966 3.254462 2.908003 0.000000 10 O 3.962654 2.714215 3.068395 1.421617 0.000000 11 C 4.662115 1.342606 2.489051 4.285902 3.558948 12 C 2.647255 2.490711 1.343154 3.719049 4.055028 13 H 4.937129 2.140834 2.776750 4.821418 4.285693 14 H 5.612647 2.135337 3.488476 4.932722 3.948280 15 H 3.727277 2.776282 2.139532 4.430034 4.547724 16 H 2.451644 3.490161 2.137467 4.097957 4.736056 17 H 4.306150 3.474442 3.974544 3.858919 3.378437 18 H 2.491522 3.959892 3.475098 3.442075 3.906817 19 O 3.311243 4.495813 3.968883 1.417879 2.592345 11 12 13 14 15 11 C 0.000000 12 C 2.954182 0.000000 13 H 1.080122 2.717810 0.000000 14 H 1.080683 4.034777 1.801688 0.000000 15 H 2.716349 1.080077 2.105580 3.742024 0.000000 16 H 4.032968 1.079549 3.740381 5.113637 1.799815 17 H 4.559772 5.313488 5.546788 4.740340 6.008973 18 H 5.289376 4.570412 5.986620 5.914106 5.554869 19 O 5.630982 4.744702 6.179523 6.274707 5.585172 16 17 18 19 16 H 0.000000 17 H 5.944617 0.000000 18 H 4.761732 2.464546 0.000000 19 O 4.880706 4.221899 3.320379 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): 1.4747243 0.8820808 0.8295501 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 342.9646002939 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.426568658725E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=3.24D-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 -0.000136930 -0.000130827 0.000474486 2 6 -0.002011631 -0.000283335 0.002641123 3 6 -0.002793034 -0.000734097 0.003170068 4 6 -0.000535950 -0.000226058 0.000663843 5 1 -0.000404504 -0.000064092 0.000479324 6 1 -0.000256154 -0.000029620 0.000300805 7 6 -0.001426654 -0.000385367 0.001613820 8 6 -0.001129887 -0.000369761 0.001486204 9 16 0.004267871 -0.000389930 -0.004275884 10 8 0.002899880 0.000988592 -0.004917367 11 6 0.000076479 0.000423790 -0.000606757 12 6 0.000252114 -0.000234745 -0.000548451 13 1 0.000155498 0.000052895 -0.000196754 14 1 -0.000015110 0.000054016 -0.000071675 15 1 0.000118189 -0.000015265 -0.000151966 16 1 0.000038153 -0.000010866 -0.000087122 17 1 0.000006652 -0.000001973 0.000001815 18 1 0.000051466 -0.000015344 -0.000046148 19 8 0.000843550 0.001371986 0.000070636 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917367 RMS 0.001410557 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 = 0.005420707 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33492 # 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 0.520852 -0.358689 1.770073 2 6 0 0.025530 0.821381 1.330331 3 6 0 -0.923160 -1.620178 0.276470 4 6 0 0.042918 -1.616362 1.220505 5 1 0 -1.216652 -2.537488 -0.236142 6 1 0 0.418417 1.771346 1.697012 7 6 0 -1.663828 -0.396313 -0.092123 8 6 0 -1.144859 0.895153 0.435265 9 16 0 1.426256 0.362063 -0.856308 10 8 0 0.739199 -0.776647 -1.354522 11 6 0 -2.781789 -0.487326 -0.830236 12 6 0 -1.718023 2.079886 0.166572 13 1 0 -3.389117 0.361476 -1.108364 14 1 0 -3.165414 -1.423316 -1.210472 15 1 0 -2.589747 2.194089 -0.460866 16 1 0 -1.360262 3.017986 0.563300 17 1 0 0.533379 -2.530929 1.547668 18 1 0 1.327218 -0.403444 2.504174 19 8 0 2.738407 0.536586 -0.350172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353249 0.000000 3 C 2.430509 2.823445 0.000000 4 C 1.453337 2.440278 1.350749 0.000000 5 H 3.433800 3.908817 1.091039 2.134668 0.000000 6 H 2.133748 1.091444 3.914103 3.441603 4.997658 7 C 2.870891 2.521920 1.477259 2.474772 2.192108 8 C 2.475566 1.475261 2.530070 2.887062 3.498423 9 S 2.870037 2.637119 3.276007 3.184485 3.972022 10 O 3.159977 3.204911 2.476917 2.796550 2.859491 11 C 4.205425 3.776480 2.441855 3.668683 2.646841 12 C 3.678372 2.445025 3.786074 4.227758 4.661941 13 H 4.908350 4.221203 3.453355 4.595034 3.726173 14 H 4.858563 4.655799 2.697675 4.029926 2.447114 15 H 4.601043 3.454329 4.227270 4.927218 4.931907 16 H 4.049299 2.708104 4.667536 4.886514 5.614536 17 H 2.183631 3.397517 2.137035 1.088127 2.498925 18 H 1.091391 2.138339 3.392242 2.183667 4.305200 19 O 3.196014 3.203889 4.295508 3.790498 5.010531 6 7 8 9 10 6 H 0.000000 7 C 3.497927 0.000000 8 C 2.191701 1.488405 0.000000 9 S 3.085655 3.272267 2.926256 0.000000 10 O 3.988363 2.740957 3.089972 1.420185 0.000000 11 C 4.661535 1.342733 2.488430 4.292993 3.571546 12 C 2.646095 2.490265 1.343244 3.726082 4.063429 13 H 4.935097 2.140938 2.775661 4.821965 4.289396 14 H 5.612769 2.135463 3.488035 4.939275 3.960421 15 H 3.726151 2.775514 2.139623 4.431814 4.550361 16 H 2.450125 3.489866 2.137571 4.102913 4.741837 17 H 4.306401 3.474654 3.973910 3.865970 3.397436 18 H 2.491414 3.960702 3.475328 3.447992 3.921044 19 O 3.331359 4.507389 3.978094 1.417170 2.594249 11 12 13 14 15 11 C 0.000000 12 C 2.952254 0.000000 13 H 1.080124 2.714950 0.000000 14 H 1.080659 4.032818 1.801653 0.000000 15 H 2.713540 1.080104 2.101598 3.738840 0.000000 16 H 4.031116 1.079544 3.737346 5.111751 1.799821 17 H 4.563012 5.313742 5.550359 4.745019 6.009486 18 H 5.292378 4.572177 5.989937 5.917979 5.557091 19 O 5.634840 4.744319 6.176736 6.279843 5.581111 16 17 18 19 16 H 0.000000 17 H 5.945192 0.000000 18 H 4.764003 2.463996 0.000000 19 O 4.877587 4.227717 3.320001 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): 1.4669952 0.8760348 0.8264133 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 342.5023356853 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.505635663040E-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=1.08D-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=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-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=2.63D-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 -0.000189224 -0.000139804 0.000455964 2 6 -0.001792152 -0.000282741 0.002332282 3 6 -0.002528441 -0.000636229 0.002880180 4 6 -0.000582409 -0.000211743 0.000675048 5 1 -0.000360919 -0.000048847 0.000436450 6 1 -0.000227142 -0.000031026 0.000266433 7 6 -0.001348467 -0.000344053 0.001498605 8 6 -0.001066979 -0.000326888 0.001379071 9 16 0.003977763 -0.000324606 -0.003976857 10 8 0.002730082 0.000902747 -0.004563829 11 6 0.000071994 0.000349319 -0.000519597 12 6 0.000231497 -0.000219622 -0.000458597 13 1 0.000141578 0.000041185 -0.000172993 14 1 -0.000009428 0.000045713 -0.000065349 15 1 0.000106139 -0.000014504 -0.000130308 16 1 0.000039198 -0.000011352 -0.000079424 17 1 -0.000008178 -0.000004517 0.000012182 18 1 0.000039148 -0.000014302 -0.000038403 19 8 0.000775939 0.001271269 0.000069142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563829 RMS 0.001301648 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 = 0.005631192 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63813 # 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 0.519739 -0.359370 1.772652 2 6 0 0.015990 0.819841 1.342605 3 6 0 -0.936738 -1.623360 0.291840 4 6 0 0.039614 -1.617615 1.224358 5 1 0 -1.240306 -2.543173 -0.210403 6 1 0 0.404675 1.769868 1.713474 7 6 0 -1.670721 -0.398084 -0.083850 8 6 0 -1.150458 0.893141 0.442686 9 16 0 1.434257 0.361425 -0.864382 10 8 0 0.750357 -0.772988 -1.372958 11 6 0 -2.781678 -0.485678 -0.833071 12 6 0 -1.716886 2.078948 0.164242 13 1 0 -3.381761 0.365380 -1.119915 14 1 0 -3.166044 -1.420771 -1.214700 15 1 0 -2.584070 2.193579 -0.469419 16 1 0 -1.357645 3.017588 0.558328 17 1 0 0.532776 -2.531698 1.549077 18 1 0 1.329995 -0.404566 2.502342 19 8 0 2.741623 0.541723 -0.349848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352494 0.000000 3 C 2.431419 2.825072 0.000000 4 C 1.454073 2.440437 1.350143 0.000000 5 H 3.435005 3.911518 1.091081 2.133868 0.000000 6 H 2.133165 1.091408 3.915920 3.442026 5.000958 7 C 2.871622 2.522521 1.476881 2.474654 2.191501 8 C 2.475308 1.475069 2.530061 2.886378 3.498978 9 S 2.882678 2.663159 3.301187 3.197571 4.002207 10 O 3.181057 3.232751 2.518128 2.822162 2.906514 11 C 4.207742 3.776889 2.442038 3.670693 2.645152 12 C 3.678976 2.444739 3.785762 4.227732 4.661704 13 H 4.910591 4.220812 3.453445 4.597140 3.724610 14 H 4.861670 4.656769 2.698242 4.032864 2.444763 15 H 4.601962 3.454114 4.226375 4.927251 4.930477 16 H 4.050062 2.707777 4.667610 4.886823 5.614871 17 H 2.183842 3.397428 2.136631 1.088209 2.497943 18 H 1.091332 2.137936 3.392618 2.183991 4.305703 19 O 3.202147 3.220376 4.316212 3.800226 5.039027 6 7 8 9 10 6 H 0.000000 7 C 3.498236 0.000000 8 C 2.191344 1.488347 0.000000 9 S 3.112731 3.290436 2.944809 0.000000 10 O 4.013935 2.768388 3.112177 1.418894 0.000000 11 C 4.661032 1.342844 2.487886 4.300310 3.584591 12 C 2.645123 2.489853 1.343320 3.733317 4.072322 13 H 4.933333 2.141020 2.774702 4.822794 4.293520 14 H 5.612879 2.135580 3.487651 4.945878 3.972765 15 H 3.725205 2.774813 2.139701 4.433930 4.553603 16 H 2.448865 3.489589 2.137657 4.107800 4.747842 17 H 4.306612 3.474789 3.973273 3.873965 3.417409 18 H 2.491323 3.961405 3.475467 3.454337 3.935691 19 O 3.350666 4.519157 3.987468 1.416496 2.596221 11 12 13 14 15 11 C 0.000000 12 C 2.950545 0.000000 13 H 1.080129 2.712412 0.000000 14 H 1.080638 4.031076 1.801626 0.000000 15 H 2.711034 1.080127 2.098038 3.735995 0.000000 16 H 4.029483 1.079539 3.734669 5.110085 1.799827 17 H 4.565790 5.313832 5.553394 4.749094 6.009767 18 H 5.295037 4.573624 5.992847 5.921439 5.558923 19 O 5.638787 4.744012 6.174135 6.284894 5.577269 16 17 18 19 16 H 0.000000 17 H 5.945575 0.000000 18 H 4.765893 2.463527 0.000000 19 O 4.874289 4.234482 3.320113 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): 1.4593263 0.8699568 0.8231876 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 342.0393248319 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.578104851655E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-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 -0.000238447 -0.000145680 0.000442443 2 6 -0.001586829 -0.000274189 0.002044619 3 6 -0.002288334 -0.000551940 0.002608067 4 6 -0.000626379 -0.000200026 0.000687257 5 1 -0.000320908 -0.000036335 0.000394810 6 1 -0.000198754 -0.000030905 0.000232968 7 6 -0.001260595 -0.000305737 0.001376421 8 6 -0.000993815 -0.000287135 0.001261746 9 16 0.003696151 -0.000257787 -0.003690013 10 8 0.002583511 0.000824389 -0.004234035 11 6 0.000059350 0.000279869 -0.000429875 12 6 0.000203555 -0.000204011 -0.000366709 13 1 0.000127477 0.000030572 -0.000150415 14 1 -0.000006150 0.000037614 -0.000056681 15 1 0.000093399 -0.000013373 -0.000109272 16 1 0.000038389 -0.000011920 -0.000069874 17 1 -0.000021330 -0.000006677 0.000022195 18 1 0.000027732 -0.000013613 -0.000030808 19 8 0.000711976 0.001166881 0.000067156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234035 RMS 0.001199026 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 = 0.005815330 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 3.94134 # 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 0.518225 -0.360163 1.775393 2 6 0 0.006783 0.818226 1.354318 3 6 0 -0.950164 -1.626369 0.307018 4 6 0 0.035758 -1.618900 1.228656 5 1 0 -1.263400 -2.548466 -0.185067 6 1 0 0.391614 1.768236 1.729117 7 6 0 -1.677721 -0.399797 -0.075562 8 6 0 -1.156117 0.891185 0.450074 9 16 0 1.442375 0.360889 -0.872562 10 8 0 0.761907 -0.769358 -1.391660 11 6 0 -2.781650 -0.484272 -0.835621 12 6 0 -1.715836 2.078008 0.162247 13 1 0 -3.374662 0.368848 -1.130940 14 1 0 -3.166577 -1.418548 -1.218634 15 1 0 -2.578706 2.193089 -0.477227 16 1 0 -1.354907 3.017126 0.553633 17 1 0 0.531142 -2.532609 1.551285 18 1 0 1.332178 -0.405726 2.500850 19 8 0 2.744860 0.546861 -0.349499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351841 0.000000 3 C 2.432195 2.826416 0.000000 4 C 1.454687 2.440535 1.349635 0.000000 5 H 3.436024 3.913781 1.091113 2.133194 0.000000 6 H 2.132663 1.091370 3.917407 3.442351 5.003707 7 C 2.872244 2.523032 1.476545 2.474511 2.190989 8 C 2.475028 1.474896 2.530012 2.885703 3.499445 9 S 2.895796 2.688694 3.326386 3.211425 4.032148 10 O 3.202663 3.260526 2.559523 2.848696 2.953466 11 C 4.209747 3.777260 2.442202 3.672384 2.643709 12 C 3.679395 2.444484 3.785449 4.227581 4.661500 13 H 4.912514 4.220500 3.453521 4.598891 3.723282 14 H 4.864375 4.657623 2.698757 4.035383 2.442756 15 H 4.602648 3.453920 4.225571 4.927140 4.929272 16 H 4.050604 2.707482 4.667620 4.886956 5.615146 17 H 2.184013 3.397328 2.136291 1.088283 2.497109 18 H 1.091276 2.137583 3.392927 2.184256 4.306101 19 O 3.208701 3.236309 4.336720 3.810555 5.066975 6 7 8 9 10 6 H 0.000000 7 C 3.498482 0.000000 8 C 2.191036 1.488287 0.000000 9 S 3.139022 3.308905 2.963568 0.000000 10 O 4.039275 2.796511 3.134996 1.417730 0.000000 11 C 4.660609 1.342938 2.487419 4.307905 3.598228 12 C 2.644312 2.489483 1.343383 3.740805 4.081829 13 H 4.931840 2.141085 2.773875 4.823968 4.298219 14 H 5.612980 2.135687 3.487320 4.952636 3.985520 15 H 3.724413 2.774196 2.139766 4.436478 4.557628 16 H 2.447820 3.489334 2.137724 4.112713 4.754211 17 H 4.306780 3.474852 3.972641 3.883003 3.438493 18 H 2.491252 3.961998 3.475524 3.461177 3.950831 19 O 3.369001 4.531051 3.996936 1.415856 2.598198 11 12 13 14 15 11 C 0.000000 12 C 2.949064 0.000000 13 H 1.080135 2.710215 0.000000 14 H 1.080620 4.029564 1.801603 0.000000 15 H 2.708855 1.080145 2.094932 3.733523 0.000000 16 H 4.028077 1.079535 3.732368 5.108647 1.799831 17 H 4.568106 5.313768 5.555906 4.752548 6.009845 18 H 5.297337 4.574755 5.995349 5.924454 5.560376 19 O 5.642860 4.743849 6.171782 6.289938 5.573754 16 17 18 19 16 H 0.000000 17 H 5.945758 0.000000 18 H 4.767388 2.463120 0.000000 19 O 4.870929 4.242247 3.320780 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): 1.4517223 0.8638433 0.8198598 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 341.5750675875 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000216 -0.000061 0.000161 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) = -0.644410132435E-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=4.84D-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 -0.000282964 -0.000149813 0.000433852 2 6 -0.001396602 -0.000260198 0.001779206 3 6 -0.002069730 -0.000478731 0.002353421 4 6 -0.000665208 -0.000190419 0.000700091 5 1 -0.000284502 -0.000026263 0.000354915 6 1 -0.000171576 -0.000029563 0.000201061 7 6 -0.001167460 -0.000270681 0.001252634 8 6 -0.000914967 -0.000251462 0.001140796 9 16 0.003427991 -0.000193078 -0.003419846 10 8 0.002454555 0.000752858 -0.003926647 11 6 0.000039654 0.000217840 -0.000341418 12 6 0.000169251 -0.000188407 -0.000276991 13 1 0.000113436 0.000021342 -0.000129241 14 1 -0.000004942 0.000030133 -0.000046789 15 1 0.000080279 -0.000012078 -0.000089427 16 1 0.000036002 -0.000012395 -0.000059421 17 1 -0.000032832 -0.000008544 0.000031741 18 1 0.000017320 -0.000013218 -0.000023292 19 8 0.000652296 0.001062677 0.000065356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926647 RMS 0.001103390 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005942947 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24455 # 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 0.516277 -0.361063 1.778338 2 6 0 -0.002054 0.816555 1.365430 3 6 0 -0.963436 -1.629219 0.321974 4 6 0 0.031302 -1.620229 1.233443 5 1 0 -1.285887 -2.553377 -0.160244 6 1 0 0.379353 1.766489 1.743792 7 6 0 -1.684778 -0.401448 -0.067325 8 6 0 -1.161782 0.889292 0.457354 9 16 0 1.450609 0.360472 -0.880852 10 8 0 0.773914 -0.765753 -1.410643 11 6 0 -2.781755 -0.483113 -0.837824 12 6 0 -1.714930 2.077066 0.160645 13 1 0 -3.367897 0.371880 -1.141356 14 1 0 -3.167127 -1.416661 -1.222120 15 1 0 -2.573761 2.192622 -0.484181 16 1 0 -1.352156 3.016585 0.549344 17 1 0 0.528422 -2.533666 1.554388 18 1 0 1.333715 -0.406940 2.499763 19 8 0 2.748120 0.551968 -0.349121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.432852 2.827520 0.000000 4 C 1.455201 2.440584 1.349208 0.000000 5 H 3.436879 3.915654 1.091135 2.132631 0.000000 6 H 2.132233 1.091331 3.918607 3.442594 5.005958 7 C 2.872759 2.523465 1.476249 2.474340 2.190559 8 C 2.474726 1.474741 2.529935 2.885041 3.499829 9 S 2.909447 2.713674 3.351608 3.226121 4.061798 10 O 3.224865 3.288223 2.601139 2.876247 3.000313 11 C 4.211439 3.777593 2.442330 3.673755 2.642486 12 C 3.679632 2.444246 3.785145 4.227318 4.661336 13 H 4.914125 4.220262 3.453572 4.600296 3.722160 14 H 4.866672 4.658363 2.699196 4.037471 2.441059 15 H 4.603111 3.453736 4.224867 4.926908 4.928292 16 H 4.050922 2.707194 4.667579 4.886920 5.615370 17 H 2.184149 3.397219 2.136004 1.088348 2.496411 18 H 1.091221 2.137272 3.393175 2.184471 4.306407 19 O 3.215716 3.251638 4.357016 3.821524 5.094315 6 7 8 9 10 6 H 0.000000 7 C 3.498675 0.000000 8 C 2.190774 1.488228 0.000000 9 S 3.164369 3.327612 2.982455 0.000000 10 O 4.064282 2.825313 3.158403 1.416678 0.000000 11 C 4.660263 1.343018 2.487026 4.315831 3.612588 12 C 2.643640 2.489159 1.343434 3.748607 4.092056 13 H 4.930608 2.141137 2.773181 4.825556 4.303641 14 H 5.613073 2.135782 3.487041 4.959652 3.998878 15 H 3.723753 2.773672 2.139822 4.439558 4.562592 16 H 2.446951 3.489106 2.137774 4.117753 4.761072 17 H 4.306905 3.474847 3.972017 3.893181 3.460808 18 H 2.491203 3.962483 3.475509 3.468593 3.966535 19 O 3.386207 4.543016 4.006435 1.415253 2.600135 11 12 13 14 15 11 C 0.000000 12 C 2.947809 0.000000 13 H 1.080142 2.708351 0.000000 14 H 1.080604 4.028280 1.801585 0.000000 15 H 2.707006 1.080159 2.092279 3.731428 0.000000 16 H 4.026894 1.079531 3.730435 5.107432 1.799836 17 H 4.569981 5.313568 5.557926 4.755395 6.009751 18 H 5.299282 4.575587 5.997455 5.927016 5.561476 19 O 5.647100 4.743902 6.169743 6.295059 5.570673 16 17 18 19 16 H 0.000000 17 H 5.945753 0.000000 18 H 4.768497 2.462761 0.000000 19 O 4.867631 4.251063 3.322075 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): 1.4441908 0.8576916 0.8164169 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 341.1091988849 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.705013707727E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=8.17D-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=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-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 -0.000321604 -0.000152965 0.000429386 2 6 -0.001221982 -0.000242729 0.001536735 3 6 -0.001870095 -0.000414759 0.002115715 4 6 -0.000696838 -0.000182392 0.000712421 5 1 -0.000251584 -0.000018307 0.000317056 6 1 -0.000146051 -0.000027316 0.000171196 7 6 -0.001072450 -0.000238936 0.001131241 8 6 -0.000834096 -0.000220218 0.001021236 9 16 0.003176208 -0.000133275 -0.003168795 10 8 0.002337773 0.000687481 -0.003638913 11 6 0.000014582 0.000164456 -0.000257251 12 6 0.000130117 -0.000173094 -0.000192617 13 1 0.000099646 0.000013638 -0.000109616 14 1 -0.000005360 0.000023525 -0.000036576 15 1 0.000067100 -0.000010765 -0.000071158 16 1 0.000032374 -0.000012662 -0.000048824 17 1 -0.000042669 -0.000010139 0.000040616 18 1 0.000008012 -0.000013059 -0.000015901 19 8 0.000596916 0.000961517 0.000064047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638913 RMS 0.001014950 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 = 0.005996116 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54775 # 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 0.513870 -0.362068 1.781527 2 6 0 -0.010489 0.814847 1.375900 3 6 0 -0.976541 -1.631920 0.336668 4 6 0 0.026215 -1.621614 1.238758 5 1 0 -1.307716 -2.557916 -0.136048 6 1 0 0.367994 1.764664 1.757365 7 6 0 -1.691848 -0.403035 -0.059196 8 6 0 -1.167410 0.887467 0.464465 9 16 0 1.458959 0.360181 -0.889259 10 8 0 0.786422 -0.762178 -1.429902 11 6 0 -2.782046 -0.482193 -0.839631 12 6 0 -1.714231 2.076120 0.159483 13 1 0 -3.361545 0.374486 -1.151079 14 1 0 -3.167804 -1.415107 -1.225038 15 1 0 -2.569343 2.192172 -0.490195 16 1 0 -1.349505 3.015960 0.545561 17 1 0 0.524575 -2.534878 1.558468 18 1 0 1.334561 -0.408225 2.499151 19 8 0 2.751400 0.557017 -0.348708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350783 0.000000 3 C 2.433407 2.828415 0.000000 4 C 1.455631 2.440594 1.348848 0.000000 5 H 3.437589 3.917182 1.091149 2.132164 0.000000 6 H 2.131866 1.091292 3.919559 3.442767 5.007766 7 C 2.873174 2.523828 1.475985 2.474138 2.190200 8 C 2.474407 1.474603 2.529837 2.884398 3.500138 9 S 2.923685 2.738055 3.376836 3.241716 4.091101 10 O 3.247714 3.315810 2.642964 2.904874 3.046990 11 C 4.212833 3.777886 2.442417 3.674821 2.641459 12 C 3.679704 2.444017 3.784857 4.226964 4.661210 13 H 4.915439 4.220086 3.453593 4.601376 3.721221 14 H 4.868578 4.658994 2.699550 4.039146 2.439640 15 H 4.603375 3.453559 4.224263 4.926577 4.927520 16 H 4.051030 2.706903 4.667497 4.886739 5.615552 17 H 2.184256 3.397100 2.135761 1.088407 2.495838 18 H 1.091168 2.136997 3.393368 2.184644 4.306630 19 O 3.223222 3.266310 4.377069 3.833161 5.120982 6 7 8 9 10 6 H 0.000000 7 C 3.498823 0.000000 8 C 2.190555 1.488170 0.000000 9 S 3.188636 3.346504 3.001402 0.000000 10 O 4.088849 2.854757 3.182359 1.415730 0.000000 11 C 4.659991 1.343085 2.486702 4.324140 3.627779 12 C 2.643085 2.488881 1.343475 3.756786 4.103089 13 H 4.929616 2.141177 2.772609 4.827631 4.309916 14 H 5.613159 2.135867 3.486810 4.967025 4.013003 15 H 3.723203 2.773239 2.139871 4.443271 4.568631 16 H 2.446224 3.488904 2.137807 4.123026 4.768538 17 H 4.306988 3.474784 3.971410 3.904588 3.484449 18 H 2.491174 3.962867 3.475431 3.476671 3.982862 19 O 3.402144 4.554994 4.015908 1.414688 2.601998 11 12 13 14 15 11 C 0.000000 12 C 2.946764 0.000000 13 H 1.080148 2.706801 0.000000 14 H 1.080591 4.027212 1.801569 0.000000 15 H 2.705471 1.080169 2.090056 3.729693 0.000000 16 H 4.025917 1.079528 3.728844 5.106426 1.799839 17 H 4.571448 5.313259 5.559495 4.757674 6.009522 18 H 5.300885 4.576150 5.999186 5.929139 5.562258 19 O 5.651548 4.744238 6.168081 6.300334 5.568129 16 17 18 19 16 H 0.000000 17 H 5.945583 0.000000 18 H 4.769252 2.462440 0.000000 19 O 4.864518 4.260973 3.324068 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): 1.4367419 0.8515011 0.8128473 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 340.6415695771 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.760382086492E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=2.73D-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 -0.000353604 -0.000155363 0.000427782 2 6 -0.001063258 -0.000223338 0.001317680 3 6 -0.001687376 -0.000358668 0.001894519 4 6 -0.000719796 -0.000175401 0.000722639 5 1 -0.000221974 -0.000012219 0.000281417 6 1 -0.000122530 -0.000024489 0.000143744 7 6 -0.000978173 -0.000210386 0.001015066 8 6 -0.000754068 -0.000193302 0.000906718 9 16 0.002942229 -0.000080246 -0.002937856 10 8 0.002228376 0.000627527 -0.003367635 11 6 -0.000013895 0.000120021 -0.000179658 12 6 0.000088077 -0.000158222 -0.000115786 13 1 0.000086283 0.000007474 -0.000091660 14 1 -0.000006932 0.000017909 -0.000026701 15 1 0.000054204 -0.000009521 -0.000054715 16 1 0.000027865 -0.000012664 -0.000038628 17 1 -0.000050825 -0.000011432 0.000048565 18 1 -0.000000139 -0.000013068 -0.000008756 19 8 0.000545536 0.000865387 0.000063265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367635 RMS 0.000933569 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 = 0.005964648 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 4.85094 # 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 0.510990 -0.363177 1.784997 2 6 0 -0.018491 0.813118 1.385700 3 6 0 -0.989453 -1.634479 0.351053 4 6 0 0.020482 -1.623062 1.244627 5 1 0 -1.328833 -2.562092 -0.112599 6 1 0 0.357620 1.762798 1.769733 7 6 0 -1.698889 -0.404556 -0.051227 8 6 0 -1.172960 0.885711 0.471357 9 16 0 1.467427 0.360022 -0.897791 10 8 0 0.799450 -0.758636 -1.449406 11 6 0 -2.782570 -0.481496 -0.840999 12 6 0 -1.713798 2.075167 0.158792 13 1 0 -3.355683 0.376693 -1.160033 14 1 0 -3.168711 -1.413869 -1.227303 15 1 0 -2.565549 2.191729 -0.495203 16 1 0 -1.347064 3.015251 0.542361 17 1 0 0.519582 -2.536248 1.563584 18 1 0 1.334680 -0.409595 2.499079 19 8 0 2.754700 0.561988 -0.348255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.433872 2.829133 0.000000 4 C 1.455990 2.440572 1.348545 0.000000 5 H 3.438175 3.918410 1.091154 2.131781 0.000000 6 H 2.131554 1.091252 3.920299 3.442883 5.009188 7 C 2.873499 2.524129 1.475751 2.473910 2.189902 8 C 2.474077 1.474480 2.529724 2.883781 3.500378 9 S 2.938560 2.761807 3.402044 3.258255 4.119993 10 O 3.271232 3.343242 2.684944 2.934593 3.093395 11 C 4.213952 3.778141 2.442464 3.675610 2.640606 12 C 3.679639 2.443795 3.784589 4.226542 4.661118 13 H 4.916479 4.219961 3.453584 4.602163 3.720444 14 H 4.870124 4.659522 2.699823 4.040440 2.438469 15 H 4.603472 3.453386 4.223754 4.926175 4.926933 16 H 4.050961 2.706606 4.667384 4.886441 5.615698 17 H 2.184339 3.396972 2.135558 1.088459 2.495375 18 H 1.091116 2.136753 3.393516 2.184781 4.306786 19 O 3.231242 3.280283 4.396837 3.845473 5.146907 6 7 8 9 10 6 H 0.000000 7 C 3.498935 0.000000 8 C 2.190374 1.488114 0.000000 9 S 3.211719 3.365532 3.020357 0.000000 10 O 4.112870 2.884783 3.206806 1.414874 0.000000 11 C 4.659783 1.343140 2.486439 4.332880 3.643876 12 C 2.642627 2.488645 1.343506 3.765405 4.114991 13 H 4.928837 2.141207 2.772149 4.830262 4.317156 14 H 5.613239 2.135941 3.486622 4.974840 4.028021 15 H 3.722746 2.772889 2.139913 4.447710 4.575847 16 H 2.445614 3.488725 2.137825 4.128636 4.776702 17 H 4.307032 3.474671 3.970826 3.917290 3.509465 18 H 2.491161 3.963159 3.475303 3.485493 3.999855 19 O 3.416696 4.566934 4.025304 1.414161 2.603763 11 12 13 14 15 11 C 0.000000 12 C 2.945909 0.000000 13 H 1.080153 2.705531 0.000000 14 H 1.080580 4.026338 1.801554 0.000000 15 H 2.704220 1.080175 2.088220 3.728286 0.000000 16 H 4.025122 1.079527 3.727557 5.105606 1.799843 17 H 4.572553 5.312869 5.560665 4.759443 6.009194 18 H 5.302174 4.576484 6.000571 5.930853 5.562770 19 O 5.656237 4.744922 6.166855 6.305833 5.566211 16 17 18 19 16 H 0.000000 17 H 5.945284 0.000000 18 H 4.769703 2.462151 0.000000 19 O 4.861704 4.271996 3.326822 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): 1.4293881 0.8452744 0.8091417 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 340.1722822876 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.810968547091E-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=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-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 -0.000378606 -0.000156876 0.000427582 2 6 -0.000920577 -0.000203279 0.001122281 3 6 -0.001519964 -0.000309471 0.001689588 4 6 -0.000733210 -0.000168892 0.000728986 5 1 -0.000195466 -0.000007730 0.000248154 6 1 -0.000101289 -0.000021410 0.000118970 7 6 -0.000886643 -0.000184852 0.000905978 8 6 -0.000677075 -0.000170336 0.000799757 9 16 0.002726501 -0.000034870 -0.002726999 10 8 0.002122452 0.000572141 -0.003109846 11 6 -0.000043756 0.000084180 -0.000110254 12 6 0.000045233 -0.000143869 -0.000047860 13 1 0.000073524 0.000002762 -0.000075457 14 1 -0.000009203 0.000013303 -0.000017625 15 1 0.000041936 -0.000008383 -0.000040225 16 1 0.000022845 -0.000012393 -0.000029200 17 1 -0.000057301 -0.000012373 0.000055330 18 1 -0.000007107 -0.000013165 -0.000002014 19 8 0.000497704 0.000775510 0.000062854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109846 RMS 0.000858883 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 = 0.005851787 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15413 # 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 0.507632 -0.364389 1.788778 2 6 0 -0.026044 0.811382 1.394815 3 6 0 -1.002143 -1.636900 0.365080 4 6 0 0.014110 -1.624577 1.251059 5 1 0 -1.349187 -2.565917 -0.090007 6 1 0 0.348280 1.760921 1.780829 7 6 0 -1.705866 -0.406009 -0.043459 8 6 0 -1.178403 0.884026 0.477994 9 16 0 1.476015 0.359996 -0.906460 10 8 0 0.812994 -0.755139 -1.469104 11 6 0 -2.783368 -0.481000 -0.841904 12 6 0 -1.713683 2.074206 0.158594 13 1 0 -3.350377 0.378535 -1.168153 14 1 0 -3.169930 -1.412917 -1.228863 15 1 0 -2.562461 2.191284 -0.499169 16 1 0 -1.344930 3.014465 0.539793 17 1 0 0.513452 -2.537774 1.569767 18 1 0 1.334052 -0.411058 2.499605 19 8 0 2.758015 0.566861 -0.347756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349983 0.000000 3 C 2.434261 2.829701 0.000000 4 C 1.456290 2.440527 1.348289 0.000000 5 H 3.438653 3.919382 1.091153 2.131469 0.000000 6 H 2.131290 1.091214 3.920864 3.442952 5.010284 7 C 2.873743 2.524376 1.475541 2.473662 2.189655 8 C 2.473743 1.474370 2.529601 2.883193 3.500556 9 S 2.954117 2.784923 3.427197 3.275757 4.148412 10 O 3.295410 3.370461 2.726987 2.965371 3.139403 11 C 4.214827 3.778359 2.442473 3.676159 2.639905 12 C 3.679468 2.443582 3.784341 4.226079 4.661052 13 H 4.917277 4.219876 3.453546 4.602697 3.719806 14 H 4.871348 4.659958 2.700022 4.041401 2.437520 15 H 4.603437 3.453218 4.223330 4.925730 4.926501 16 H 4.050753 2.706307 4.667250 4.886062 5.615810 17 H 2.184400 3.396839 2.135386 1.088506 2.495008 18 H 1.091065 2.136535 3.393625 2.184889 4.306887 19 O 3.239788 3.293528 4.416275 3.858448 5.172024 6 7 8 9 10 6 H 0.000000 7 C 3.499018 0.000000 8 C 2.190224 1.488059 0.000000 9 S 3.233558 3.384656 3.039285 0.000000 10 O 4.136252 2.915306 3.231673 1.414104 0.000000 11 C 4.659630 1.343186 2.486230 4.342094 3.660922 12 C 2.642250 2.488444 1.343529 3.774523 4.127795 13 H 4.928239 2.141229 2.771785 4.833517 4.325442 14 H 5.613313 2.136007 3.486472 4.983168 4.044017 15 H 3.722367 2.772609 2.139951 4.452953 4.584308 16 H 2.445098 3.488567 2.137831 4.134681 4.785626 17 H 4.307042 3.474521 3.970271 3.931323 3.535852 18 H 2.491160 3.963370 3.475138 3.495133 4.017529 19 O 3.429792 4.578788 4.034580 1.413672 2.605419 11 12 13 14 15 11 C 0.000000 12 C 2.945217 0.000000 13 H 1.080157 2.704501 0.000000 14 H 1.080572 4.025633 1.801540 0.000000 15 H 2.703215 1.080178 2.086722 3.727162 0.000000 16 H 4.024483 1.079526 3.726529 5.104946 1.799847 17 H 4.573346 5.312429 5.561496 4.760770 6.008804 18 H 5.303180 4.576632 6.001648 5.932204 5.563061 19 O 5.661194 4.746004 6.166115 6.311608 5.564993 16 17 18 19 16 H 0.000000 17 H 5.944896 0.000000 18 H 4.769908 2.461890 0.000000 19 O 4.859287 4.284124 3.330384 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): 1.4221434 0.8390172 0.8052930 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 339.7016844030 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.857200753501E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.99D-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=5.75D-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 -0.000396587 -0.000157189 0.000427330 2 6 -0.000793926 -0.000183545 0.000950497 3 6 -0.001366632 -0.000266400 0.001500819 4 6 -0.000736783 -0.000162359 0.000729871 5 1 -0.000171835 -0.000004575 0.000217402 6 1 -0.000082539 -0.000018380 0.000097060 7 6 -0.000799413 -0.000162107 0.000805139 8 6 -0.000604758 -0.000150787 0.000701935 9 16 0.002528713 0.000002767 -0.002535457 10 8 0.002017208 0.000520433 -0.002863261 11 6 -0.000073084 0.000056134 -0.000050038 12 6 0.000003650 -0.000130107 0.000010508 13 1 0.000061542 -0.000000640 -0.000061068 14 1 -0.000011771 0.000009652 -0.000009635 15 1 0.000030631 -0.000007358 -0.000027729 16 1 0.000017644 -0.000011877 -0.000020749 17 1 -0.000062119 -0.000012908 0.000060681 18 1 -0.000012907 -0.000013274 0.000004163 19 8 0.000452966 0.000692520 0.000062531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863261 RMS 0.000790400 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 = 0.005670921 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45732 # 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 0.503802 -0.365700 1.792892 2 6 0 -0.033145 0.809649 1.403250 3 6 0 -1.014583 -1.639189 0.378702 4 6 0 0.007123 -1.626159 1.258046 5 1 0 -1.368736 -2.569405 -0.068371 6 1 0 0.339987 1.759057 1.790632 7 6 0 -1.712749 -0.407394 -0.035927 8 6 0 -1.183717 0.882411 0.484355 9 16 0 1.484729 0.360099 -0.915281 10 8 0 0.827032 -0.751699 -1.488923 11 6 0 -2.784469 -0.480679 -0.842333 12 6 0 -1.713926 2.073239 0.158895 13 1 0 -3.345681 0.380052 -1.175396 14 1 0 -3.171526 -1.412214 -1.229696 15 1 0 -2.560135 2.190827 -0.502081 16 1 0 -1.343189 3.013610 0.537888 17 1 0 0.506225 -2.539450 1.577006 18 1 0 1.332672 -0.412624 2.500767 19 8 0 2.761339 0.571623 -0.347206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349659 0.000000 3 C 2.434585 2.830146 0.000000 4 C 1.456540 2.440465 1.348073 0.000000 5 H 3.439043 3.920138 1.091147 2.131216 0.000000 6 H 2.131064 1.091177 3.921286 3.442984 5.011109 7 C 2.873920 2.524578 1.475354 2.473401 2.189449 8 C 2.473413 1.474272 2.529473 2.882642 3.500682 9 S 2.970388 2.807424 3.452261 3.294221 4.176305 10 O 3.320209 3.397408 2.768972 2.997127 3.184874 11 C 4.215491 3.778542 2.442451 3.676507 2.639336 12 C 3.679224 2.443380 3.784114 4.225600 4.661004 13 H 4.917866 4.219818 3.453486 4.603023 3.719289 14 H 4.872296 4.660313 2.700160 4.042084 2.436764 15 H 4.603308 3.453059 4.222976 4.925266 4.926190 16 H 4.050450 2.706014 4.667104 4.885635 5.615894 17 H 2.184445 3.396701 2.135243 1.088549 2.494723 18 H 1.091015 2.136340 3.393704 2.184972 4.306946 19 O 3.248856 3.306039 4.435338 3.872052 5.196280 6 7 8 9 10 6 H 0.000000 7 C 3.499079 0.000000 8 C 2.190101 1.488007 0.000000 9 S 3.254149 3.403847 3.058169 0.000000 10 O 4.158917 2.946222 3.256877 1.413410 0.000000 11 C 4.659523 1.343223 2.486066 4.351814 3.678922 12 C 2.641938 2.488273 1.343547 3.784191 4.141503 13 H 4.927791 2.141245 2.771502 4.837450 4.334823 14 H 5.613383 2.136066 3.486353 4.992060 4.061027 15 H 3.722051 2.772385 2.139984 4.459061 4.594041 16 H 2.444658 3.488425 2.137828 4.141249 4.795349 17 H 4.307022 3.474343 3.969751 3.946689 3.563551 18 H 2.491167 3.963512 3.474946 3.505654 4.035873 19 O 3.441409 4.590515 4.043705 1.413218 2.606961 11 12 13 14 15 11 C 0.000000 12 C 2.944660 0.000000 13 H 1.080161 2.703672 0.000000 14 H 1.080564 4.025067 1.801526 0.000000 15 H 2.702415 1.080178 2.085508 3.726276 0.000000 16 H 4.023973 1.079527 3.725714 5.104418 1.799850 17 H 4.573884 5.311969 5.562049 4.761732 6.008385 18 H 5.303942 4.576640 6.002457 5.933240 5.563182 19 O 5.666435 4.747524 6.165897 6.317697 5.564521 16 17 18 19 16 H 0.000000 17 H 5.944458 0.000000 18 H 4.769927 2.461654 0.000000 19 O 4.857349 4.297314 3.334783 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): 1.4150219 0.8327381 0.8012966 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 339.2303204008 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 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) = -0.899473007155E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=7.25D-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=5.90D-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=5.79D-08 Max=5.45D-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 -0.000407810 -0.000155933 0.000425779 2 6 -0.000683098 -0.000164892 0.000801922 3 6 -0.001226395 -0.000228844 0.001328212 4 6 -0.000730792 -0.000155402 0.000724042 5 1 -0.000150844 -0.000002477 0.000189279 6 1 -0.000066381 -0.000015634 0.000078085 7 6 -0.000717671 -0.000141934 0.000713152 8 6 -0.000538290 -0.000134073 0.000614154 9 16 0.002348069 0.000033185 -0.002361979 10 8 0.001910957 0.000471560 -0.002626514 11 6 -0.000100237 0.000034896 0.000000543 12 6 -0.000034830 -0.000117009 0.000059180 13 1 0.000050499 -0.000002933 -0.000048501 14 1 -0.000014305 0.000006853 -0.000002875 15 1 0.000020554 -0.000006446 -0.000017183 16 1 0.000012556 -0.000011167 -0.000013373 17 1 -0.000065337 -0.000013011 0.000064465 18 1 -0.000017585 -0.000013321 0.000009624 19 8 0.000410940 0.000616582 0.000061989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626514 RMS 0.000727579 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 = 0.005446009 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76050 # 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 0.499515 -0.367106 1.797352 2 6 0 -0.039809 0.807928 1.411033 3 6 0 -1.026746 -1.641349 0.391880 4 6 0 -0.000437 -1.627804 1.265558 5 1 0 -1.387453 -2.572575 -0.047763 6 1 0 0.332715 1.757225 1.799171 7 6 0 -1.719516 -0.408712 -0.028652 8 6 0 -1.188893 0.880865 0.490432 9 16 0 1.493577 0.360327 -0.924272 10 8 0 0.841521 -0.748336 -1.508777 11 6 0 -2.785896 -0.480505 -0.842291 12 6 0 -1.714556 2.072268 0.159693 13 1 0 -3.341632 0.381287 -1.181742 14 1 0 -3.173541 -1.411720 -1.229814 15 1 0 -2.558597 2.190353 -0.503959 16 1 0 -1.341902 3.012698 0.536655 17 1 0 0.497970 -2.541261 1.585257 18 1 0 1.330549 -0.414293 2.502590 19 8 0 2.764665 0.576264 -0.346602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434855 2.830490 0.000000 4 C 1.456748 2.440390 1.347890 0.000000 5 H 3.439359 3.920718 1.091136 2.131014 0.000000 6 H 2.130870 1.091142 3.921595 3.442986 5.011718 7 C 2.874042 2.524741 1.475185 2.473135 2.189278 8 C 2.473093 1.474184 2.529341 2.882129 3.500761 9 S 2.987400 2.829359 3.477211 3.313623 4.203631 10 O 3.345563 3.424031 2.810764 3.029734 3.229664 11 C 4.215981 3.778693 2.442405 3.676697 2.638878 12 C 3.678938 2.443192 3.783906 4.225124 4.660966 13 H 4.918282 4.219779 3.453409 4.603184 3.718874 14 H 4.873016 4.660599 2.700249 4.042544 2.436172 15 H 4.603116 3.452910 4.222681 4.924804 4.925970 16 H 4.050092 2.705733 4.666951 4.885190 5.615950 17 H 2.184477 3.396561 2.135123 1.088587 2.494505 18 H 1.090966 2.136166 3.393760 2.185036 4.306974 19 O 3.258433 3.317834 4.453983 3.886227 5.219633 6 7 8 9 10 6 H 0.000000 7 C 3.499124 0.000000 8 C 2.189999 1.487957 0.000000 9 S 3.273541 3.423087 3.077011 0.000000 10 O 4.180819 2.977419 3.282333 1.412783 0.000000 11 C 4.659452 1.343253 2.485940 4.362065 3.697849 12 C 2.641678 2.488123 1.343559 3.794449 4.156095 13 H 4.927461 2.141255 2.771287 4.842105 4.345315 14 H 5.613448 2.136119 3.486262 5.001550 4.079046 15 H 3.721787 2.772204 2.140015 4.466070 4.605036 16 H 2.444279 3.488295 2.137816 4.148412 4.805882 17 H 4.306977 3.474149 3.969269 3.963355 3.592444 18 H 2.491177 3.963599 3.474738 3.517101 4.054849 19 O 3.451578 4.602080 4.052657 1.412797 2.608391 11 12 13 14 15 11 C 0.000000 12 C 2.944213 0.000000 13 H 1.080164 2.703005 0.000000 14 H 1.080558 4.024617 1.801511 0.000000 15 H 2.701780 1.080177 2.084527 3.725581 0.000000 16 H 4.023565 1.079528 3.725068 5.103997 1.799854 17 H 4.574219 5.311512 5.562383 4.762402 6.007962 18 H 5.304501 4.576551 6.003043 5.934015 5.563181 19 O 5.671966 4.749504 6.166225 6.324115 5.564815 16 17 18 19 16 H 0.000000 17 H 5.944001 0.000000 18 H 4.769818 2.461439 0.000000 19 O 4.855950 4.311490 3.340027 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): 1.4080367 0.8264480 0.7971508 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 338.7588587508 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.938142794899E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=5.59D-08 Max=5.15D-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 -0.000412763 -0.000152848 0.000421997 2 6 -0.000587622 -0.000147800 0.000675707 3 6 -0.001098457 -0.000196245 0.001171644 4 6 -0.000715943 -0.000147761 0.000710830 5 1 -0.000132269 -0.000001185 0.000163863 6 1 -0.000052842 -0.000013334 0.000062051 7 6 -0.000642292 -0.000124085 0.000630249 8 6 -0.000478409 -0.000119630 0.000536752 9 16 0.002183543 0.000057338 -0.002204967 10 8 0.001803020 0.000424736 -0.002399220 11 6 -0.000123908 0.000019384 0.000041544 12 6 -0.000068790 -0.000104680 0.000098448 13 1 0.000040537 -0.000004326 -0.000037717 14 1 -0.000016553 0.000004787 0.000002606 15 1 0.000011908 -0.000005633 -0.000008513 16 1 0.000007815 -0.000010323 -0.000007090 17 1 -0.000067056 -0.000012692 0.000066616 18 1 -0.000021220 -0.000013252 0.000014273 19 8 0.000371302 0.000547546 0.000060925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399220 RMS 0.000669895 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 = 0.005203945 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06369 # 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 0.494793 -0.368597 1.802158 2 6 0 -0.046069 0.806224 1.418212 3 6 0 -1.038612 -1.643385 0.404588 4 6 0 -0.008514 -1.629501 1.273548 5 1 0 -1.405325 -2.575447 -0.028232 6 1 0 0.326394 1.755435 1.806527 7 6 0 -1.726154 -0.409961 -0.021645 8 6 0 -1.193931 0.879386 0.496235 9 16 0 1.502568 0.360672 -0.933455 10 8 0 0.856409 -0.745072 -1.528571 11 6 0 -2.787655 -0.480447 -0.841794 12 6 0 -1.715586 2.071296 0.160970 13 1 0 -3.338246 0.382285 -1.187195 14 1 0 -3.175991 -1.411395 -1.229252 15 1 0 -2.557846 2.189862 -0.504851 16 1 0 -1.341110 3.011741 0.536089 17 1 0 0.488783 -2.543188 1.594435 18 1 0 1.327709 -0.416062 2.505078 19 8 0 2.767985 0.580775 -0.345943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.435080 2.830753 0.000000 4 C 1.456923 2.440306 1.347734 0.000000 5 H 3.439616 3.921158 1.091123 2.130851 0.000000 6 H 2.130702 1.091109 3.921818 3.442967 5.012158 7 C 2.874121 2.524873 1.475033 2.472870 2.189132 8 C 2.472788 1.474104 2.529209 2.881656 3.500803 9 S 3.005166 2.850812 3.502028 3.333919 4.230374 10 O 3.371388 3.450293 2.852223 3.063034 3.273641 11 C 4.216332 3.778816 2.442343 3.676768 2.638511 12 C 3.678634 2.443021 3.783715 4.224668 4.660931 13 H 4.918561 4.219752 3.453321 4.603222 3.718542 14 H 4.873554 4.660828 2.700303 4.042832 2.435718 15 H 4.602891 3.452774 4.222432 4.924361 4.925813 16 H 4.049710 2.705471 4.666797 4.884750 5.615981 17 H 2.184497 3.396422 2.135022 1.088621 2.494340 18 H 1.090917 2.136008 3.393797 2.185084 4.306980 19 O 3.268493 3.328959 4.472177 3.900899 5.242059 6 7 8 9 10 6 H 0.000000 7 C 3.499158 0.000000 8 C 2.189913 1.487910 0.000000 9 S 3.291846 3.442371 3.095834 0.000000 10 O 4.201944 3.008780 3.307960 1.412217 0.000000 11 C 4.659408 1.343279 2.485845 4.372859 3.717646 12 C 2.641460 2.487991 1.343568 3.805327 4.171526 13 H 4.927221 2.141262 2.771125 4.847508 4.356903 14 H 5.613508 2.136168 3.486193 5.011649 4.098027 15 H 3.721564 2.772054 2.140043 4.473991 4.617247 16 H 2.443949 3.488176 2.137799 4.156228 4.817214 17 H 4.306914 3.473948 3.968826 3.981254 3.622366 18 H 2.491186 3.963641 3.474523 3.529505 4.074396 19 O 3.460393 4.613460 4.061429 1.412407 2.609713 11 12 13 14 15 11 C 0.000000 12 C 2.943852 0.000000 13 H 1.080167 2.702468 0.000000 14 H 1.080552 4.024256 1.801495 0.000000 15 H 2.701276 1.080175 2.083735 3.725038 0.000000 16 H 4.023236 1.079529 3.724554 5.103660 1.799858 17 H 4.574402 5.311075 5.562554 4.762849 6.007554 18 H 5.304896 4.576400 6.003448 5.934579 5.563098 19 O 5.677781 4.751949 6.167103 6.330862 5.565867 16 17 18 19 16 H 0.000000 17 H 5.943554 0.000000 18 H 4.769628 2.461246 0.000000 19 O 4.855124 4.326542 3.346103 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): 1.4011985 0.8201588 0.7928554 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 338.2880061640 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000354 -0.000104 0.000346 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) = -0.973531035424E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=4.85D-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 -0.000412116 -0.000147865 0.000415454 2 6 -0.000506809 -0.000132507 0.000570599 3 6 -0.000982159 -0.000168074 0.001030858 4 6 -0.000693286 -0.000139317 0.000690150 5 1 -0.000115883 -0.000000466 0.000141170 6 1 -0.000041827 -0.000011540 0.000048862 7 6 -0.000573795 -0.000108323 0.000556350 8 6 -0.000425468 -0.000106947 0.000469621 9 16 0.002033879 0.000076245 -0.002062701 10 8 0.001693634 0.000379439 -0.002181787 11 6 -0.000143207 0.000008551 0.000073422 12 6 -0.000097280 -0.000093209 0.000128922 13 1 0.000031749 -0.000005029 -0.000028632 14 1 -0.000018345 0.000003323 0.000006845 15 1 0.000004777 -0.000004910 -0.000001574 16 1 0.000003591 -0.000009405 -0.000001876 17 1 -0.000067394 -0.000012001 0.000067167 18 1 -0.000023903 -0.000013028 0.000018047 19 8 0.000333843 0.000485063 0.000059102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181787 RMS 0.000616879 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 = 0.004971746 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.36689 # 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 0.489664 -0.370163 1.807302 2 6 0 -0.051974 0.804542 1.424860 3 6 0 -1.050168 -1.645303 0.416808 4 6 0 -0.017039 -1.631238 1.281954 5 1 0 -1.422357 -2.578043 -0.009795 6 1 0 0.320919 1.753690 1.812825 7 6 0 -1.732659 -0.411145 -0.014904 8 6 0 -1.198844 0.877970 0.501786 9 16 0 1.511712 0.361129 -0.942853 10 8 0 0.871636 -0.741934 -1.548211 11 6 0 -2.789743 -0.480479 -0.840872 12 6 0 -1.717013 2.070328 0.162705 13 1 0 -3.335524 0.383088 -1.191781 14 1 0 -3.178870 -1.411198 -1.228070 15 1 0 -2.557847 2.189356 -0.504829 16 1 0 -1.340831 3.010751 0.536171 17 1 0 0.478785 -2.545204 1.604424 18 1 0 1.324189 -0.417924 2.508219 19 8 0 2.771289 0.585152 -0.345233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.435270 2.830954 0.000000 4 C 1.457069 2.440219 1.347602 0.000000 5 H 3.439826 3.921488 1.091109 2.130721 0.000000 6 H 2.130553 1.091077 3.921977 3.442931 5.012471 7 C 2.874167 2.524979 1.474894 2.472614 2.189008 8 C 2.472503 1.474031 2.529077 2.881223 3.500814 9 S 3.023694 2.871897 3.526709 3.355051 4.256534 10 O 3.397585 3.476175 2.893217 3.096843 3.316688 11 C 4.216575 3.778915 2.442271 3.676754 2.638220 12 C 3.678331 2.442868 3.783538 4.224242 4.660894 13 H 4.918735 4.219731 3.453227 4.603174 3.718279 14 H 4.873949 4.661010 2.700333 4.042995 2.435377 15 H 4.602653 3.452652 4.222217 4.923945 4.925696 16 H 4.049329 2.705231 4.666645 4.884330 5.615990 17 H 2.184510 3.396284 2.134936 1.088652 2.494218 18 H 1.090870 2.135864 3.393823 2.185120 4.306973 19 O 3.279000 3.339487 4.489896 3.915979 5.263552 6 7 8 9 10 6 H 0.000000 7 C 3.499185 0.000000 8 C 2.189838 1.487866 0.000000 9 S 3.309226 3.461711 3.114679 0.000000 10 O 4.222321 3.040198 3.333686 1.411701 0.000000 11 C 4.659382 1.343300 2.485774 4.384201 3.738232 12 C 2.641274 2.487871 1.343575 3.816842 4.187738 13 H 4.927046 2.141266 2.771006 4.853673 4.369543 14 H 5.613563 2.136212 3.486143 5.022355 4.117888 15 H 3.721374 2.771925 2.140069 4.482810 4.630600 16 H 2.443658 3.488064 2.137779 4.164734 4.829317 17 H 4.306837 3.473747 3.968422 4.000291 3.653111 18 H 2.491191 3.963650 3.474307 3.542879 4.094436 19 O 3.467998 4.624638 4.070030 1.412045 2.610937 11 12 13 14 15 11 C 0.000000 12 C 2.943558 0.000000 13 H 1.080168 2.702034 0.000000 14 H 1.080546 4.023966 1.801477 0.000000 15 H 2.700874 1.080172 2.083095 3.724612 0.000000 16 H 4.022969 1.079530 3.724141 5.103388 1.799861 17 H 4.574476 5.310670 5.562608 4.763132 6.007174 18 H 5.305163 4.576215 6.003711 5.934980 5.562964 19 O 5.683863 4.754850 6.168519 6.337918 5.567642 16 17 18 19 16 H 0.000000 17 H 5.943131 0.000000 18 H 4.769394 2.461071 0.000000 19 O 4.854887 4.342333 3.352976 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): 1.3945150 0.8138822 0.7884126 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 337.8184311145 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.100592512316E-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=4.68D-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 -0.000406623 -0.000141099 0.000406005 2 6 -0.000439682 -0.000119018 0.000484933 3 6 -0.000876835 -0.000143809 0.000905281 4 6 -0.000664142 -0.000130107 0.000662549 5 1 -0.000101465 -0.000000128 0.000121145 6 1 -0.000033170 -0.000010223 0.000038354 7 6 -0.000512395 -0.000094413 0.000491163 8 6 -0.000379504 -0.000095640 0.000412368 9 16 0.001897762 0.000090881 -0.001933444 10 8 0.001583673 0.000335373 -0.001975196 11 6 -0.000157662 0.000001437 0.000096958 12 6 -0.000119852 -0.000082641 0.000151385 13 1 0.000024174 -0.000005227 -0.000021115 14 1 -0.000019586 0.000002336 0.000009927 15 1 -0.000000837 -0.000004271 0.000003770 16 1 -0.000000024 -0.000008466 0.000002351 17 1 -0.000066509 -0.000011020 0.000066255 18 1 -0.000025741 -0.000012643 0.000020946 19 8 0.000298419 0.000428676 0.000056364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975196 RMS 0.000568137 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 = 0.004773550 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67008 # 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 0.484161 -0.371789 1.812772 2 6 0 -0.057590 0.802884 1.431064 3 6 0 -1.061409 -1.647107 0.428537 4 6 0 -0.025938 -1.632998 1.290702 5 1 0 -1.438566 -2.580386 0.007554 6 1 0 0.316152 1.751989 1.818231 7 6 0 -1.739036 -0.412264 -0.008418 8 6 0 -1.203654 0.876615 0.507121 9 16 0 1.521021 0.361689 -0.952492 10 8 0 0.887143 -0.738951 -1.567606 11 6 0 -2.792144 -0.480575 -0.839562 12 6 0 -1.718824 2.069370 0.164865 13 1 0 -3.333443 0.383738 -1.195546 14 1 0 -3.182151 -1.411092 -1.226342 15 1 0 -2.558543 2.188842 -0.503986 16 1 0 -1.341064 3.009742 0.536870 17 1 0 0.468111 -2.547282 1.615084 18 1 0 1.320033 -0.419867 2.511986 19 8 0 2.774569 0.589390 -0.344474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.435432 2.831108 0.000000 4 C 1.457192 2.440128 1.347489 0.000000 5 H 3.439999 3.921733 1.091093 2.130617 0.000000 6 H 2.130420 1.091046 3.922089 3.442885 5.012690 7 C 2.874191 2.525065 1.474769 2.472369 2.188901 8 C 2.472237 1.473965 2.528949 2.880828 3.500801 9 S 3.042984 2.892751 3.551260 3.376949 4.282131 10 O 3.424055 3.501685 2.933631 3.130968 3.358710 11 C 4.216738 3.778994 2.442195 3.676683 2.637989 12 C 3.678043 2.442734 3.783374 4.223850 4.660850 13 H 4.918831 4.219714 3.453132 4.603069 3.718069 14 H 4.874239 4.661157 2.700347 4.043072 2.435125 15 H 4.602417 3.452545 4.222027 4.923561 4.925602 16 H 4.048965 2.705016 4.666496 4.883938 5.615978 17 H 2.184515 3.396150 2.134863 1.088679 2.494126 18 H 1.090823 2.135733 3.393839 2.185146 4.306959 19 O 3.289915 3.349513 4.507127 3.931368 5.284119 6 7 8 9 10 6 H 0.000000 7 C 3.499205 0.000000 8 C 2.189772 1.487825 0.000000 9 S 3.325891 3.481127 3.133604 0.000000 10 O 4.242016 3.071580 3.359461 1.411231 0.000000 11 C 4.659368 1.343318 2.485723 4.396084 3.759516 12 C 2.641113 2.487759 1.343579 3.829002 4.204662 13 H 4.926917 2.141268 2.770921 4.860595 4.383173 14 H 5.613611 2.136253 3.486107 5.033644 4.138525 15 H 3.721210 2.771810 2.140093 4.492492 4.644998 16 H 2.443398 3.487957 2.137755 4.173956 4.842150 17 H 4.306749 3.473551 3.968053 4.020345 3.684448 18 H 2.491191 3.963634 3.474096 3.557223 4.114885 19 O 3.474585 4.635609 4.078476 1.411707 2.612071 11 12 13 14 15 11 C 0.000000 12 C 2.943316 0.000000 13 H 1.080170 2.701679 0.000000 14 H 1.080540 4.023729 1.801458 0.000000 15 H 2.700549 1.080168 2.082576 3.724272 0.000000 16 H 4.022749 1.079532 3.723807 5.103164 1.799865 17 H 4.574475 5.310301 5.562583 4.763302 6.006826 18 H 5.305333 4.576017 6.003867 5.935258 5.562805 19 O 5.690187 4.758187 6.170448 6.345244 5.570078 16 17 18 19 16 H 0.000000 17 H 5.942741 0.000000 18 H 4.769144 2.460914 0.000000 19 O 4.855234 4.358707 3.360600 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): 1.3879895 0.8076290 0.7838258 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 337.3507059530 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000399 -0.000107 0.000392 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) = -0.103558365570E-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=5.84D-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=2.09D-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 -0.000397166 -0.000132826 0.000393940 2 6 -0.000385049 -0.000107174 0.000416712 3 6 -0.000781823 -0.000122934 0.000794088 4 6 -0.000629914 -0.000120285 0.000629024 5 1 -0.000088800 -0.000000023 0.000103652 6 1 -0.000026625 -0.000009293 0.000030303 7 6 -0.000457959 -0.000082124 0.000434179 8 6 -0.000340235 -0.000085390 0.000364299 9 16 0.001773889 0.000102008 -0.001815578 10 8 0.001474431 0.000292487 -0.001780679 11 6 -0.000167223 -0.000002806 0.000113166 12 6 -0.000136534 -0.000072985 0.000166810 13 1 0.000017798 -0.000005074 -0.000015005 14 1 -0.000020249 0.000001708 0.000011976 15 1 -0.000005025 -0.000003700 0.000007702 16 1 -0.000002994 -0.000007546 0.000005672 17 1 -0.000064568 -0.000009857 0.000064071 18 1 -0.000026856 -0.000012101 0.000023026 19 8 0.000264902 0.000377916 0.000052642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815578 RMS 0.000523351 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 = 0.004630634 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.97329 # 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 0.478314 -0.373459 1.818548 2 6 0 -0.062993 0.801251 1.436930 3 6 0 -1.072332 -1.648802 0.439779 4 6 0 -0.035132 -1.634766 1.299712 5 1 0 -1.453980 -2.582498 0.023841 6 1 0 0.311932 1.750328 1.822939 7 6 0 -1.745292 -0.413320 -0.002167 8 6 0 -1.208389 0.875318 0.512284 9 16 0 1.530507 0.362345 -0.962399 10 8 0 0.902872 -0.736155 -1.586678 11 6 0 -2.794836 -0.480710 -0.837908 12 6 0 -1.720995 2.068429 0.167415 13 1 0 -3.331972 0.384271 -1.198548 14 1 0 -3.185789 -1.411043 -1.224155 15 1 0 -2.559855 2.188329 -0.502428 16 1 0 -1.341792 3.008724 0.538147 17 1 0 0.456907 -2.549391 1.626259 18 1 0 1.315292 -0.421874 2.516343 19 8 0 2.777814 0.593488 -0.343673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435572 2.831225 0.000000 4 C 1.457296 2.440038 1.347392 0.000000 5 H 3.440143 3.921916 1.091076 2.130533 0.000000 6 H 2.130299 1.091017 3.922168 3.442830 5.012841 7 C 2.874199 2.525136 1.474655 2.472138 2.188807 8 C 2.471991 1.473903 2.528823 2.880468 3.500769 9 S 3.063036 2.913531 3.575694 3.399533 4.307195 10 O 3.450705 3.526857 2.973362 3.165217 3.399632 11 C 4.216844 3.779058 2.442118 3.676578 2.637806 12 C 3.677774 2.442618 3.783220 4.223492 4.660798 13 H 4.918873 4.219697 3.453038 4.602930 3.717904 14 H 4.874451 4.661274 2.700352 4.043092 2.434946 15 H 4.602191 3.452451 4.221854 4.923209 4.925516 16 H 4.048627 2.704824 4.666351 4.883578 5.615947 17 H 2.184517 3.396019 2.134800 1.088703 2.494059 18 H 1.090776 2.135611 3.393850 2.185164 4.306939 19 O 3.301195 3.359151 4.523857 3.946960 5.303775 6 7 8 9 10 6 H 0.000000 7 C 3.499222 0.000000 8 C 2.189712 1.487787 0.000000 9 S 3.342084 3.500652 3.152679 0.000000 10 O 4.261137 3.102848 3.385248 1.410799 0.000000 11 C 4.659361 1.343334 2.485687 4.408496 3.781396 12 C 2.640974 2.487655 1.343583 3.841805 4.222228 13 H 4.926818 2.141269 2.770862 4.868260 4.397716 14 H 5.613653 2.136291 3.486083 5.045481 4.159813 15 H 3.721067 2.771705 2.140116 4.502983 4.660331 16 H 2.443165 3.487855 2.137730 4.183905 4.855669 17 H 4.306656 3.473363 3.967718 4.041284 3.716136 18 H 2.491184 3.963602 3.473892 3.572529 4.135655 19 O 3.480382 4.646372 4.086796 1.411391 2.613125 11 12 13 14 15 11 C 0.000000 12 C 2.943114 0.000000 13 H 1.080171 2.701387 0.000000 14 H 1.080533 4.023533 1.801438 0.000000 15 H 2.700283 1.080163 2.082155 3.723998 0.000000 16 H 4.022563 1.079533 3.723531 5.102977 1.799868 17 H 4.574428 5.309967 5.562510 4.763395 6.006509 18 H 5.305432 4.575818 6.003944 5.935445 5.562635 19 O 5.696718 4.761927 6.172849 6.352791 5.573099 16 17 18 19 16 H 0.000000 17 H 5.942386 0.000000 18 H 4.768895 2.460773 0.000000 19 O 4.856143 4.375492 3.368920 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): 1.3816215 0.8014085 0.7791000 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 336.8852761968 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000419 -0.000106 0.000411 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) = -0.106274177894E-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 -0.000384625 -0.000123458 0.000379786 2 6 -0.000341566 -0.000096696 0.000363774 3 6 -0.000696355 -0.000104962 0.000696169 4 6 -0.000592026 -0.000110056 0.000590918 5 1 -0.000077700 -0.000000057 0.000088495 6 1 -0.000021903 -0.000008625 0.000024429 7 6 -0.000410109 -0.000071220 0.000384743 8 6 -0.000307133 -0.000075984 0.000324532 9 16 0.001661054 0.000110168 -0.001707645 10 8 0.001367352 0.000250937 -0.001599446 11 6 -0.000172176 -0.000004892 0.000123184 12 6 -0.000147737 -0.000064197 0.000176237 13 1 0.000012549 -0.000004692 -0.000010126 14 1 -0.000020367 0.000001337 0.000013149 15 1 -0.000007941 -0.000003188 0.000010399 16 1 -0.000005341 -0.000006669 0.000008210 17 1 -0.000061759 -0.000008621 0.000060873 18 1 -0.000027371 -0.000011428 0.000024386 19 8 0.000233154 0.000332303 0.000047932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707645 RMS 0.000482268 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 = 0.004564400 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27649 # 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 0.472155 -0.375157 1.824614 2 6 0 -0.068269 0.799647 1.442571 3 6 0 -1.082940 -1.650390 0.450544 4 6 0 -0.044540 -1.636521 1.308899 5 1 0 -1.468626 -2.584398 0.039101 6 1 0 0.308084 1.748700 1.827163 7 6 0 -1.751442 -0.414311 0.003875 8 6 0 -1.213084 0.874078 0.517326 9 16 0 1.540182 0.363088 -0.972600 10 8 0 0.918767 -0.733581 -1.605362 11 6 0 -2.797789 -0.480863 -0.835955 12 6 0 -1.723496 2.067512 0.170317 13 1 0 -3.331068 0.384720 -1.200851 14 1 0 -3.189728 -1.411024 -1.221599 15 1 0 -2.561692 2.187828 -0.500274 16 1 0 -1.342990 3.007710 0.539963 17 1 0 0.445323 -2.551503 1.637784 18 1 0 1.310014 -0.423929 2.521252 19 8 0 2.781013 0.597442 -0.342839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435694 2.831317 0.000000 4 C 1.457386 2.439948 1.347309 0.000000 5 H 3.440266 3.922052 1.091060 2.130465 0.000000 6 H 2.130187 1.090987 3.922223 3.442769 5.012944 7 C 2.874196 2.525196 1.474551 2.471923 2.188722 8 C 2.471765 1.473846 2.528702 2.880138 3.500723 9 S 3.083844 2.934408 3.600027 3.422721 4.331759 10 O 3.477451 3.551750 3.012327 3.199403 3.439393 11 C 4.216910 3.779110 2.442044 3.676455 2.637661 12 C 3.677528 2.442517 3.783072 4.223165 4.660735 13 H 4.918877 4.219680 3.452949 4.602774 3.717772 14 H 4.874609 4.661371 2.700355 4.043078 2.434823 15 H 4.601980 3.452369 4.221691 4.922886 4.925430 16 H 4.048316 2.704654 4.666210 4.883248 5.615899 17 H 2.184515 3.395893 2.134744 1.088725 2.494007 18 H 1.090730 2.135498 3.393858 2.185177 4.306918 19 O 3.312798 3.368529 4.540081 3.962648 5.322539 6 7 8 9 10 6 H 0.000000 7 C 3.499234 0.000000 8 C 2.189655 1.487752 0.000000 9 S 3.358073 3.520318 3.171981 0.000000 10 O 4.279822 3.133942 3.411035 1.410400 0.000000 11 C 4.659356 1.343349 2.485664 4.421415 3.803766 12 C 2.640851 2.487555 1.343585 3.855245 4.240367 13 H 4.926736 2.141269 2.770822 4.876642 4.413085 14 H 5.613688 2.136326 3.486068 5.057818 4.181619 15 H 3.720942 2.771605 2.140138 4.514214 4.676478 16 H 2.442956 3.487757 2.137703 4.194585 4.869828 17 H 4.306558 3.473187 3.967410 4.062962 3.747931 18 H 2.491172 3.963558 3.473696 3.588784 4.156670 19 O 3.485640 4.656931 4.095025 1.411093 2.614105 11 12 13 14 15 11 C 0.000000 12 C 2.942942 0.000000 13 H 1.080171 2.701144 0.000000 14 H 1.080526 4.023367 1.801417 0.000000 15 H 2.700062 1.080158 2.081812 3.723771 0.000000 16 H 4.022404 1.079535 3.723300 5.102818 1.799871 17 H 4.574353 5.309664 5.562408 4.763440 6.006221 18 H 5.305481 4.575626 6.003965 5.935568 5.562464 19 O 5.703415 4.766030 6.175675 6.360496 5.576613 16 17 18 19 16 H 0.000000 17 H 5.942063 0.000000 18 H 4.768655 2.460646 0.000000 19 O 4.857585 4.392513 3.377877 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): 1.3754062 0.7952282 0.7742421 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 336.4224628729 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000437 -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) = -0.108761623525E-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=2.06D-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=4.68D-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 -0.000369903 -0.000113415 0.000364271 2 6 -0.000307746 -0.000087281 0.000323823 3 6 -0.000619648 -0.000089447 0.000610213 4 6 -0.000551837 -0.000099681 0.000549744 5 1 -0.000067943 -0.000000150 0.000075434 6 1 -0.000018703 -0.000008084 0.000020438 7 6 -0.000368257 -0.000061482 0.000342099 8 6 -0.000279516 -0.000067282 0.000292064 9 16 0.001558109 0.000115702 -0.001608433 10 8 0.001263831 0.000210978 -0.001432490 11 6 -0.000173059 -0.000005404 0.000128198 12 6 -0.000154137 -0.000056195 0.000180742 13 1 0.000008303 -0.000004174 -0.000006276 14 1 -0.000019999 0.000001144 0.000013597 15 1 -0.000009782 -0.000002724 0.000012056 16 1 -0.000007118 -0.000005846 0.000010081 17 1 -0.000058275 -0.000007410 0.000056939 18 1 -0.000027417 -0.000010654 0.000025165 19 8 0.000203099 0.000291405 0.000042334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608433 RMS 0.000444683 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 = 0.004596555 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.57970 # 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 0.465709 -0.376865 1.830954 2 6 0 -0.073505 0.798074 1.448107 3 6 0 -1.093229 -1.651872 0.460842 4 6 0 -0.054081 -1.638246 1.318182 5 1 0 -1.482528 -2.586103 0.053370 6 1 0 0.304424 1.747102 1.831129 7 6 0 -1.757498 -0.415236 0.009734 8 6 0 -1.217775 0.872896 0.522303 9 16 0 1.550053 0.363908 -0.983117 10 8 0 0.934781 -0.731262 -1.623608 11 6 0 -2.800968 -0.481016 -0.833749 12 6 0 -1.726293 2.066628 0.173534 13 1 0 -3.330683 0.385114 -1.202518 14 1 0 -3.193902 -1.411007 -1.218766 15 1 0 -2.563954 2.187351 -0.497643 16 1 0 -1.344624 3.006710 0.542276 17 1 0 0.433509 -2.553588 1.649496 18 1 0 1.304246 -0.426011 2.526679 19 8 0 2.784154 0.601250 -0.341982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435803 2.831390 0.000000 4 C 1.457463 2.439860 1.347236 0.000000 5 H 3.440372 3.922154 1.091043 2.130409 0.000000 6 H 2.130082 1.090958 3.922262 3.442705 5.013011 7 C 2.874189 2.525246 1.474456 2.471723 2.188647 8 C 2.471556 1.473793 2.528585 2.879833 3.500666 9 S 3.105406 2.955553 3.624269 3.446425 4.355849 10 O 3.504229 3.576442 3.050455 3.233356 3.477941 11 C 4.216950 3.779152 2.441975 3.676326 2.637547 12 C 3.677305 2.442431 3.782930 4.222866 4.660661 13 H 4.918857 4.219663 3.452865 4.602611 3.717668 14 H 4.874730 4.661451 2.700357 4.043045 2.434745 15 H 4.601785 3.452299 4.221535 4.922588 4.925338 16 H 4.048034 2.704504 4.666071 4.882945 5.615835 17 H 2.184510 3.395771 2.134694 1.088744 2.493967 18 H 1.090684 2.135392 3.393862 2.185185 4.306897 19 O 3.324688 3.377777 4.555786 3.978325 5.340422 6 7 8 9 10 6 H 0.000000 7 C 3.499243 0.000000 8 C 2.189600 1.487720 0.000000 9 S 3.374137 3.540157 3.191588 0.000000 10 O 4.298237 3.164813 3.436823 1.410030 0.000000 11 C 4.659349 1.343362 2.485649 4.434816 3.826528 12 C 2.640744 2.487459 1.343587 3.869308 4.259016 13 H 4.926664 2.141267 2.770797 4.885711 4.429197 14 H 5.613714 2.136359 3.486059 5.070598 4.203804 15 H 3.720832 2.771509 2.140159 4.526112 4.693319 16 H 2.442767 3.487661 2.137674 4.205994 4.884586 17 H 4.306458 3.473021 3.967127 4.085230 3.779597 18 H 2.491155 3.963508 3.473510 3.605976 4.177865 19 O 3.490623 4.667285 4.103196 1.410812 2.615021 11 12 13 14 15 11 C 0.000000 12 C 2.942793 0.000000 13 H 1.080171 2.700940 0.000000 14 H 1.080518 4.023222 1.801394 0.000000 15 H 2.699875 1.080152 2.081533 3.723578 0.000000 16 H 4.022265 1.079535 3.723104 5.102678 1.799874 17 H 4.574265 5.309388 5.562292 4.763458 6.005954 18 H 5.305495 4.575445 6.003948 5.935647 5.562297 19 O 5.710229 4.770453 6.178872 6.368287 5.580520 16 17 18 19 16 H 0.000000 17 H 5.941768 0.000000 18 H 4.768431 2.460531 0.000000 19 O 4.859523 4.409594 3.387419 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): 1.3693351 0.7890938 0.7692608 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 335.9624811243 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000452 -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) = -0.111040952147E-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=7.19D-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 -0.000353867 -0.000103105 0.000348210 2 6 -0.000282091 -0.000078637 0.000294624 3 6 -0.000550808 -0.000075976 0.000534824 4 6 -0.000510594 -0.000089391 0.000507012 5 1 -0.000059354 -0.000000276 0.000064193 6 1 -0.000016721 -0.000007561 0.000018010 7 6 -0.000331675 -0.000052719 0.000305403 8 6 -0.000256600 -0.000059179 0.000265831 9 16 0.001464055 0.000118773 -0.001516940 10 8 0.001165115 0.000172961 -0.001280422 11 6 -0.000170585 -0.000004811 0.000129375 12 6 -0.000156567 -0.000048884 0.000181384 13 1 0.000004921 -0.000003577 -0.000003275 14 1 -0.000019238 0.000001061 0.000013486 15 1 -0.000010753 -0.000002297 0.000012863 16 1 -0.000008411 -0.000005082 0.000011411 17 1 -0.000054307 -0.000006301 0.000052531 18 1 -0.000027119 -0.000009815 0.000025509 19 8 0.000174599 0.000254817 0.000035970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516940 RMS 0.000410419 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 = 0.004746678 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.88292 # 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 0.458998 -0.378564 1.837559 2 6 0 -0.078790 0.796540 1.453655 3 6 0 -1.103194 -1.653248 0.470681 4 6 0 -0.063679 -1.639923 1.327480 5 1 0 -1.495698 -2.587624 0.066677 6 1 0 0.300771 1.745532 1.835061 7 6 0 -1.763471 -0.416094 0.015439 8 6 0 -1.222498 0.871774 0.527270 9 16 0 1.560128 0.364789 -0.993972 10 8 0 0.950869 -0.729232 -1.641379 11 6 0 -2.804336 -0.481151 -0.831332 12 6 0 -1.729351 2.065784 0.177028 13 1 0 -3.330772 0.385476 -1.203607 14 1 0 -3.198240 -1.410972 -1.215744 15 1 0 -2.566540 2.186910 -0.494654 16 1 0 -1.346664 3.005736 0.545048 17 1 0 0.421610 -2.555620 1.661237 18 1 0 1.298022 -0.428101 2.532598 19 8 0 2.787220 0.604911 -0.341113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435902 2.831449 0.000000 4 C 1.457531 2.439774 1.347173 0.000000 5 H 3.440466 3.922232 1.091026 2.130362 0.000000 6 H 2.129983 1.090927 3.922289 3.442639 5.013055 7 C 2.874178 2.525291 1.474369 2.471539 2.188578 8 C 2.471363 1.473743 2.528473 2.879552 3.500603 9 S 3.127720 2.977137 3.648420 3.470556 4.379475 10 O 3.530994 3.601030 3.087682 3.266924 3.515220 11 C 4.216972 3.779188 2.441912 3.676197 2.637458 12 C 3.677102 2.442358 3.782791 4.222590 4.660577 13 H 4.918822 4.219645 3.452788 4.602450 3.717586 14 H 4.874825 4.661520 2.700360 4.043004 2.434700 15 H 4.601604 3.452237 4.221382 4.922310 4.925238 16 H 4.047776 2.704371 4.665935 4.882663 5.615758 17 H 2.184504 3.395654 2.134648 1.088761 2.493936 18 H 1.090639 2.135292 3.393866 2.185189 4.306876 19 O 3.336833 3.387024 4.570953 3.993883 5.357421 6 7 8 9 10 6 H 0.000000 7 C 3.499249 0.000000 8 C 2.189547 1.487692 0.000000 9 S 3.390554 3.560197 3.211576 0.000000 10 O 4.316563 3.195425 3.462627 1.409686 0.000000 11 C 4.659341 1.343374 2.485642 4.448665 3.849583 12 C 2.640649 2.487367 1.343588 3.883980 4.278119 13 H 4.926597 2.141266 2.770784 4.895435 4.445972 14 H 5.613733 2.136389 3.486056 5.083757 4.226233 15 H 3.720734 2.771415 2.140178 4.538594 4.710736 16 H 2.442599 3.487569 2.137645 4.218131 4.899909 17 H 4.306358 3.472867 3.966863 4.107938 3.810917 18 H 2.491133 3.963455 3.473332 3.624096 4.199200 19 O 3.495594 4.677431 4.111343 1.410545 2.615877 11 12 13 14 15 11 C 0.000000 12 C 2.942662 0.000000 13 H 1.080170 2.700766 0.000000 14 H 1.080509 4.023094 1.801371 0.000000 15 H 2.699713 1.080146 2.081304 3.723408 0.000000 16 H 4.022141 1.079536 3.722935 5.102552 1.799877 17 H 4.574172 5.309132 5.562171 4.763460 6.005705 18 H 5.305486 4.575277 6.003904 5.935695 5.562138 19 O 5.717110 4.775147 6.182384 6.376088 5.584715 16 17 18 19 16 H 0.000000 17 H 5.941494 0.000000 18 H 4.768223 2.460428 0.000000 19 O 4.861917 4.426564 3.397504 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): 1.3633970 0.7830098 0.7641673 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 335.5054820046 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.113131280565E-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=1.81D-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=8.70D-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 -0.000337302 -0.000092851 0.000332370 2 6 -0.000263130 -0.000070537 0.000274064 3 6 -0.000488930 -0.000064219 0.000468605 4 6 -0.000469380 -0.000079390 0.000464093 5 1 -0.000051758 -0.000000419 0.000054501 6 1 -0.000015679 -0.000006978 0.000016832 7 6 -0.000299619 -0.000044764 0.000273824 8 6 -0.000237587 -0.000051604 0.000244780 9 16 0.001377996 0.000119459 -0.001432355 10 8 0.001072211 0.000137234 -0.001143435 11 6 -0.000165520 -0.000003474 0.000127768 12 6 -0.000155894 -0.000042169 0.000179149 13 1 0.000002247 -0.000002940 -0.000000945 14 1 -0.000018180 0.000001041 0.000012966 15 1 -0.000011051 -0.000001900 0.000013011 16 1 -0.000009312 -0.000004376 0.000012317 17 1 -0.000050039 -0.000005343 0.000047889 18 1 -0.000026597 -0.000008941 0.000025566 19 8 0.000147525 0.000222170 0.000028999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432355 RMS 0.000379309 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 = 0.005034457 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.18613 # 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 0.452040 -0.380236 1.844426 2 6 0 -0.084208 0.795050 1.459333 3 6 0 -1.112819 -1.654515 0.480061 4 6 0 -0.073258 -1.641532 1.336722 5 1 0 -1.508130 -2.588970 0.079035 6 1 0 0.296951 1.743993 1.839177 7 6 0 -1.769367 -0.416877 0.021010 8 6 0 -1.227283 0.870718 0.532277 9 16 0 1.570408 0.365717 -1.005180 10 8 0 0.966994 -0.727522 -1.658656 11 6 0 -2.807858 -0.481254 -0.828739 12 6 0 -1.732636 2.064992 0.180765 13 1 0 -3.331294 0.385829 -1.204165 14 1 0 -3.202672 -1.410900 -1.212614 15 1 0 -2.569354 2.186518 -0.491421 16 1 0 -1.349077 3.004801 0.548245 17 1 0 0.409763 -2.557575 1.672860 18 1 0 1.291368 -0.430176 2.538997 19 8 0 2.790192 0.608422 -0.340242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439690 1.347117 0.000000 5 H 3.440550 3.922292 1.091009 2.130323 0.000000 6 H 2.129889 1.090896 3.922308 3.442571 5.013081 7 C 2.874167 2.525332 1.474289 2.471369 2.188515 8 C 2.471183 1.473696 2.528365 2.879290 3.500535 9 S 3.150785 2.999317 3.672462 3.495023 4.402623 10 O 3.557720 3.625618 3.123947 3.299974 3.551169 11 C 4.216984 3.779219 2.441856 3.676073 2.637388 12 C 3.676916 2.442294 3.782656 4.222333 4.660485 13 H 4.918779 4.219627 3.452717 4.602293 3.717521 14 H 4.874903 4.661581 2.700367 4.042961 2.434682 15 H 4.601437 3.452183 4.221233 4.922049 4.925130 16 H 4.047540 2.704251 4.665801 4.882400 5.615669 17 H 2.184497 3.395541 2.134606 1.088775 2.493909 18 H 1.090594 2.135197 3.393868 2.185190 4.306855 19 O 3.349205 3.396391 4.585551 4.009220 5.373517 6 7 8 9 10 6 H 0.000000 7 C 3.499251 0.000000 8 C 2.189494 1.487666 0.000000 9 S 3.407595 3.580449 3.232008 0.000000 10 O 4.334994 3.225748 3.488469 1.409365 0.000000 11 C 4.659328 1.343385 2.485641 4.462926 3.872844 12 C 2.640566 2.487277 1.343589 3.899243 4.297628 13 H 4.926530 2.141264 2.770778 4.905780 4.463339 14 H 5.613745 2.136416 3.486056 5.097223 4.248773 15 H 3.720647 2.771323 2.140196 4.551581 4.728617 16 H 2.442448 3.487478 2.137615 4.230992 4.915774 17 H 4.306259 3.472723 3.966616 4.130935 3.841692 18 H 2.491109 3.963399 3.473162 3.643144 4.220655 19 O 3.500806 4.687358 4.119490 1.410292 2.616680 11 12 13 14 15 11 C 0.000000 12 C 2.942545 0.000000 13 H 1.080168 2.700617 0.000000 14 H 1.080500 4.022977 1.801347 0.000000 15 H 2.699569 1.080139 2.081115 3.723255 0.000000 16 H 4.022028 1.079537 3.722787 5.102436 1.799880 17 H 4.574079 5.308893 5.562051 4.763456 6.005470 18 H 5.305461 4.575120 6.003844 5.935722 5.561987 19 O 5.724002 4.780065 6.186155 6.383816 5.589094 16 17 18 19 16 H 0.000000 17 H 5.941238 0.000000 18 H 4.768031 2.460334 0.000000 19 O 4.864730 4.443259 3.408105 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): 1.3575781 0.7769796 0.7589752 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 335.0515957730 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.115050751885E-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 -0.000320880 -0.000082896 0.000317386 2 6 -0.000249495 -0.000062827 0.000260238 3 6 -0.000433153 -0.000053889 0.000410256 4 6 -0.000429092 -0.000069826 0.000422152 5 1 -0.000044998 -0.000000570 0.000046100 6 1 -0.000015329 -0.000006303 0.000016609 7 6 -0.000271347 -0.000037475 0.000246561 8 6 -0.000221717 -0.000044508 0.000227921 9 16 0.001299154 0.000117821 -0.001354017 10 8 0.000985842 0.000104101 -0.001021304 11 6 -0.000158627 -0.000001670 0.000124309 12 6 -0.000152949 -0.000035973 0.000174913 13 1 0.000000134 -0.000002284 0.000000863 14 1 -0.000016925 0.000001053 0.000012173 15 1 -0.000010845 -0.000001529 0.000012672 16 1 -0.000009918 -0.000003727 0.000012909 17 1 -0.000045634 -0.000004554 0.000043214 18 1 -0.000025956 -0.000008061 0.000025459 19 8 0.000121737 0.000193116 0.000021585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354017 RMS 0.000351184 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 = 0.005475821 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.48934 # 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 0.444844 -0.381861 1.851560 2 6 0 -0.089834 0.793617 1.465245 3 6 0 -1.122080 -1.655668 0.488973 4 6 0 -0.082748 -1.643059 1.345841 5 1 0 -1.519802 -2.590146 0.090438 6 1 0 0.292804 1.742490 1.843678 7 6 0 -1.775186 -0.417582 0.026467 8 6 0 -1.232158 0.869734 0.537371 9 16 0 1.580887 0.366669 -1.016748 10 8 0 0.983121 -0.726162 -1.675428 11 6 0 -2.811499 -0.481310 -0.826003 12 6 0 -1.736115 2.064262 0.184715 13 1 0 -3.332216 0.386190 -1.204227 14 1 0 -3.207129 -1.410777 -1.209446 15 1 0 -2.572302 2.186187 -0.488046 16 1 0 -1.351840 3.003916 0.551842 17 1 0 0.398097 -2.559431 1.684234 18 1 0 1.284297 -0.432217 2.545880 19 8 0 2.793048 0.611781 -0.339381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.436079 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 3.440626 3.922340 1.090991 2.130289 0.000000 6 H 2.129800 1.090864 3.922321 3.442503 5.013096 7 C 2.874156 2.525370 1.474217 2.471211 2.188458 8 C 2.471016 1.473651 2.528263 2.879044 3.500465 9 S 3.174600 3.022232 3.696359 3.519732 4.425255 10 O 3.584402 3.650314 3.159191 3.332394 3.585714 11 C 4.216990 3.779248 2.441806 3.675955 2.637335 12 C 3.676747 2.442240 3.782524 4.222092 4.660385 13 H 4.918731 4.219611 3.452653 4.602145 3.717469 14 H 4.874970 4.661636 2.700375 4.042920 2.434683 15 H 4.601282 3.452136 4.221085 4.921803 4.925013 16 H 4.047324 2.704143 4.665669 4.882152 5.615571 17 H 2.184490 3.395433 2.134567 1.088788 2.493886 18 H 1.090549 2.135106 3.393869 2.185188 4.306834 19 O 3.361786 3.405987 4.599535 4.024237 5.388669 6 7 8 9 10 6 H 0.000000 7 C 3.499250 0.000000 8 C 2.189441 1.487644 0.000000 9 S 3.425505 3.600912 3.252934 0.000000 10 O 4.353722 3.255753 3.514375 1.409065 0.000000 11 C 4.659312 1.343395 2.485644 4.477556 3.896232 12 C 2.640494 2.487191 1.343591 3.915078 4.317505 13 H 4.926464 2.141261 2.770780 4.916717 4.481238 14 H 5.613750 2.136440 3.486059 5.110923 4.271303 15 H 3.720570 2.771233 2.140214 4.564992 4.746861 16 H 2.442313 3.487390 2.137585 4.244577 4.932166 17 H 4.306163 3.472588 3.966384 4.154077 3.871751 18 H 2.491084 3.963344 3.473000 3.663128 4.242235 19 O 3.506490 4.697041 4.127653 1.410050 2.617432 11 12 13 14 15 11 C 0.000000 12 C 2.942437 0.000000 13 H 1.080165 2.700486 0.000000 14 H 1.080490 4.022867 1.801323 0.000000 15 H 2.699439 1.080131 2.080954 3.723113 0.000000 16 H 4.021923 1.079537 3.722654 5.102328 1.799883 17 H 4.573990 5.308668 5.561935 4.763449 6.005245 18 H 5.305427 4.574975 6.003773 5.935736 5.561844 19 O 5.730846 4.785154 6.190130 6.391390 5.593553 16 17 18 19 16 H 0.000000 17 H 5.940995 0.000000 18 H 4.767853 2.460249 0.000000 19 O 4.867924 4.459528 3.419209 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): 1.3518639 0.7710065 0.7537010 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 334.6009811366 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.116816573016E-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=5.73D-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=1.91D-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 -0.000305117 -0.000073403 0.000303694 2 6 -0.000239956 -0.000055434 0.000251482 3 6 -0.000382688 -0.000044750 0.000358614 4 6 -0.000390422 -0.000060791 0.000382078 5 1 -0.000038939 -0.000000719 0.000038777 6 1 -0.000015481 -0.000005533 0.000017076 7 6 -0.000246216 -0.000030765 0.000222904 8 6 -0.000208324 -0.000037862 0.000214382 9 16 0.001226765 0.000113953 -0.001281345 10 8 0.000906434 0.000073765 -0.000913472 11 6 -0.000150580 0.000000408 0.000119743 12 6 -0.000148446 -0.000030235 0.000169402 13 1 -0.000001554 -0.000001628 0.000002287 14 1 -0.000015552 0.000001085 0.000011219 15 1 -0.000010286 -0.000001184 0.000012009 16 1 -0.000010303 -0.000003128 0.000013268 17 1 -0.000041232 -0.000003930 0.000038664 18 1 -0.000025282 -0.000007197 0.000025291 19 8 0.000097179 0.000167348 0.000013927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281345 RMS 0.000325858 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 = 0.006071142 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79255 # 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 0.437418 -0.383421 1.858972 2 6 0 -0.095737 0.792251 1.471489 3 6 0 -1.130945 -1.656701 0.497403 4 6 0 -0.092085 -1.644486 1.354780 5 1 0 -1.530672 -2.591152 0.100866 6 1 0 0.288188 1.741035 1.848746 7 6 0 -1.780921 -0.418200 0.031820 8 6 0 -1.237142 0.868830 0.542589 9 16 0 1.591554 0.367623 -1.028678 10 8 0 0.999220 -0.725178 -1.691701 11 6 0 -2.815226 -0.481309 -0.823147 12 6 0 -1.739760 2.063604 0.188852 13 1 0 -3.333511 0.386575 -1.203813 14 1 0 -3.211548 -1.410588 -1.206300 15 1 0 -2.575304 2.185928 -0.484623 16 1 0 -1.354930 3.003095 0.555817 17 1 0 0.386727 -2.561169 1.695244 18 1 0 1.276813 -0.434201 2.553261 19 8 0 2.795761 0.614986 -0.338541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347814 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457692 2.439533 1.347024 0.000000 5 H 3.440696 3.922380 1.090974 2.130261 0.000000 6 H 2.129715 1.090831 3.922330 3.442435 5.013101 7 C 2.874147 2.525408 1.474151 2.471066 2.188405 8 C 2.470860 1.473610 2.528166 2.878813 3.500394 9 S 3.199159 3.045997 3.720055 3.544586 4.447304 10 O 3.611052 3.675227 3.193355 3.364093 3.618772 11 C 4.216993 3.779276 2.441762 3.675846 2.637294 12 C 3.676592 2.442193 3.782396 4.221865 4.660280 13 H 4.918684 4.219597 3.452594 4.602005 3.717429 14 H 4.875030 4.661688 2.700386 4.042881 2.434699 15 H 4.601139 3.452095 4.220941 4.921570 4.924891 16 H 4.047124 2.704044 4.665541 4.881918 5.615467 17 H 2.184482 3.395330 2.134529 1.088800 2.493865 18 H 1.090505 2.135019 3.393870 2.185184 4.306815 19 O 3.374561 3.415902 4.612849 4.038837 5.402816 6 7 8 9 10 6 H 0.000000 7 C 3.499247 0.000000 8 C 2.189388 1.487624 0.000000 9 S 3.444502 3.621568 3.274387 0.000000 10 O 4.372933 3.285414 3.540371 1.408784 0.000000 11 C 4.659292 1.343405 2.485651 4.492509 3.919676 12 C 2.640430 2.487107 1.343592 3.931461 4.337718 13 H 4.926397 2.141258 2.770786 4.928214 4.499621 14 H 5.613750 2.136462 3.486064 5.124780 4.293713 15 H 3.720501 2.771144 2.140231 4.578748 4.765375 16 H 2.442191 3.487305 2.137553 4.258885 4.949078 17 H 4.306069 3.472463 3.966164 4.177221 3.900950 18 H 2.491059 3.963289 3.472846 3.684056 4.263969 19 O 3.512852 4.706448 4.135835 1.409820 2.618137 11 12 13 14 15 11 C 0.000000 12 C 2.942337 0.000000 13 H 1.080161 2.700367 0.000000 14 H 1.080480 4.022763 1.801299 0.000000 15 H 2.699317 1.080123 2.080813 3.722976 0.000000 16 H 4.021824 1.079537 3.722533 5.102223 1.799886 17 H 4.573906 5.308454 5.561825 4.763442 6.005029 18 H 5.305387 4.574841 6.003696 5.935741 5.561710 19 O 5.737585 4.790363 6.194258 6.398728 5.597993 16 17 18 19 16 H 0.000000 17 H 5.940765 0.000000 18 H 4.767689 2.460170 0.000000 19 O 4.871465 4.475230 3.430818 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): 1.3462396 0.7650942 0.7483631 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 334.1538542925 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.118444951361E-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=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-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 -0.000290366 -0.000064470 0.000291517 2 6 -0.000233454 -0.000048343 0.000246384 3 6 -0.000336870 -0.000036622 0.000312726 4 6 -0.000353852 -0.000052323 0.000344472 5 1 -0.000033466 -0.000000849 0.000032351 6 1 -0.000015974 -0.000004706 0.000017998 7 6 -0.000223679 -0.000024559 0.000202244 8 6 -0.000196836 -0.000031639 0.000203413 9 16 0.001160127 0.000107976 -0.001213752 10 8 0.000834176 0.000046378 -0.000819066 11 6 -0.000141949 0.000002616 0.000114653 12 6 -0.000142970 -0.000024916 0.000163186 13 1 -0.000002923 -0.000000985 0.000003425 14 1 -0.000014131 0.000001130 0.000010196 15 1 -0.000009478 -0.000000866 0.000011155 16 1 -0.000010541 -0.000002582 0.000013468 17 1 -0.000036944 -0.000003445 0.000034342 18 1 -0.000024638 -0.000006368 0.000025116 19 8 0.000073770 0.000144573 0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213752 RMS 0.000303122 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 = 0.006818861 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09576 # 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 0.429765 -0.384898 1.866675 2 6 0 -0.101970 0.790965 1.478145 3 6 0 -1.139374 -1.657606 0.505327 4 6 0 -0.101208 -1.645798 1.363490 5 1 0 -1.540687 -2.591990 0.110284 6 1 0 0.282982 1.739638 1.854534 7 6 0 -1.786559 -0.418723 0.037074 8 6 0 -1.242247 0.868016 0.547961 9 16 0 1.602392 0.368550 -1.040959 10 8 0 1.015265 -0.724589 -1.707488 11 6 0 -2.819009 -0.481239 -0.820190 12 6 0 -1.743543 2.063028 0.193153 13 1 0 -3.335161 0.386996 -1.202935 14 1 0 -3.215873 -1.410324 -1.203224 15 1 0 -2.578286 2.185752 -0.481229 16 1 0 -1.358331 3.002348 0.560155 17 1 0 0.375756 -2.562771 1.705795 18 1 0 1.268911 -0.436107 2.561165 19 8 0 2.798301 0.618039 -0.337731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436237 2.831622 0.000000 4 C 1.457737 2.439459 1.346986 0.000000 5 H 3.440763 3.922415 1.090956 2.130236 0.000000 6 H 2.129636 1.090797 3.922337 3.442369 5.013101 7 C 2.874140 2.525445 1.474091 2.470932 2.188356 8 C 2.470713 1.473571 2.528076 2.878596 3.500324 9 S 3.224450 3.070696 3.743473 3.569486 4.468680 10 O 3.637698 3.700457 3.226382 3.395003 3.650256 11 C 4.216997 3.779305 2.441723 3.675745 2.637264 12 C 3.676450 2.442153 3.782274 4.221652 4.660173 13 H 4.918638 4.219586 3.452542 4.601874 3.717397 14 H 4.875086 4.661739 2.700398 4.042847 2.434725 15 H 4.601007 3.452059 4.220801 4.921349 4.924765 16 H 4.046939 2.703953 4.665417 4.881697 5.615359 17 H 2.184475 3.395231 2.134494 1.088810 2.493845 18 H 1.090460 2.134937 3.393871 2.185177 4.306795 19 O 3.387514 3.426205 4.625429 4.052933 5.415886 6 7 8 9 10 6 H 0.000000 7 C 3.499241 0.000000 8 C 2.189334 1.487608 0.000000 9 S 3.464766 3.642382 3.296378 0.000000 10 O 4.392796 3.314706 3.566483 1.408522 0.000000 11 C 4.659270 1.343415 2.485660 4.507735 3.943118 12 C 2.640374 2.487026 1.343593 3.948363 4.358242 13 H 4.926330 2.141255 2.770796 4.940244 4.518452 14 H 5.613746 2.136481 3.486070 5.138717 4.315907 15 H 3.720438 2.771057 2.140247 4.592776 4.784078 16 H 2.442081 3.487222 2.137521 4.273914 4.966511 17 H 4.305979 3.472345 3.965957 4.200231 3.929172 18 H 2.491034 3.963235 3.472699 3.705939 4.285902 19 O 3.520063 4.715538 4.144028 1.409600 2.618798 11 12 13 14 15 11 C 0.000000 12 C 2.942242 0.000000 13 H 1.080157 2.700258 0.000000 14 H 1.080470 4.022661 1.801274 0.000000 15 H 2.699200 1.080114 2.080683 3.722843 0.000000 16 H 4.021730 1.079537 3.722420 5.102122 1.799889 17 H 4.573828 5.308252 5.561721 4.763437 6.004823 18 H 5.305345 4.574717 6.003618 5.935740 5.561585 19 O 5.744158 4.795642 6.198493 6.405750 5.602321 16 17 18 19 16 H 0.000000 17 H 5.940547 0.000000 18 H 4.767537 2.460098 0.000000 19 O 4.875318 4.490242 3.442943 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): 1.3406920 0.7592475 0.7429813 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 333.7105110751 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.119950962871E-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=7.17D-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=9.66D-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 -0.000276809 -0.000056164 0.000280848 2 6 -0.000229093 -0.000041580 0.000243764 3 6 -0.000295153 -0.000029358 0.000271799 4 6 -0.000319679 -0.000044405 0.000309692 5 1 -0.000028487 -0.000000933 0.000026693 6 1 -0.000016690 -0.000003876 0.000019176 7 6 -0.000203304 -0.000018817 0.000184085 8 6 -0.000186786 -0.000025823 0.000194390 9 16 0.001098500 0.000100070 -0.001150624 10 8 0.000769017 0.000022003 -0.000737003 11 6 -0.000133176 0.000004852 0.000109436 12 6 -0.000136973 -0.000019994 0.000156688 13 1 -0.000004053 -0.000000371 0.000004359 14 1 -0.000012717 0.000001191 0.000009171 15 1 -0.000008498 -0.000000576 0.000010222 16 1 -0.000010683 -0.000002090 0.000013554 17 1 -0.000032851 -0.000003059 0.000030317 18 1 -0.000024069 -0.000005590 0.000024962 19 8 0.000051503 0.000124522 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150624 RMS 0.000282738 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 = 0.007705253 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.39896 # 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 0.421889 -0.386275 1.874684 2 6 0 -0.108576 0.789773 1.485275 3 6 0 -1.147324 -1.658377 0.512722 4 6 0 -0.110064 -1.646981 1.371930 5 1 0 -1.549788 -2.592657 0.118650 6 1 0 0.277091 1.738314 1.861165 7 6 0 -1.792086 -0.419143 0.042230 8 6 0 -1.247479 0.867300 0.553507 9 16 0 1.613378 0.369423 -1.053572 10 8 0 1.031237 -0.724410 -1.722815 11 6 0 -2.822824 -0.481092 -0.817146 12 6 0 -1.747441 2.062546 0.197598 13 1 0 -3.337156 0.387464 -1.201595 14 1 0 -3.220058 -1.409976 -1.200255 15 1 0 -2.581186 2.185668 -0.477930 16 1 0 -1.362029 3.001687 0.564846 17 1 0 0.365270 -2.564223 1.715809 18 1 0 1.260582 -0.437916 2.569619 19 8 0 2.800639 0.620939 -0.336961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.436311 2.831659 0.000000 4 C 1.457777 2.439389 1.346952 0.000000 5 H 3.440825 3.922446 1.090939 2.130215 0.000000 6 H 2.129561 1.090762 3.922342 3.442305 5.013097 7 C 2.874135 2.525482 1.474035 2.470807 2.188312 8 C 2.470577 1.473534 2.527991 2.878392 3.500256 9 S 3.250447 3.096379 3.766527 3.594329 4.489280 10 O 3.664374 3.726093 3.258228 3.425077 3.680085 11 C 4.217001 3.779336 2.441690 3.675653 2.637241 12 C 3.676320 2.442118 3.782156 4.221451 4.660065 13 H 4.918596 4.219579 3.452494 4.601753 3.717372 14 H 4.875139 4.661790 2.700410 4.042817 2.434758 15 H 4.600884 3.452027 4.220667 4.921141 4.924639 16 H 4.046768 2.703867 4.665299 4.881488 5.615249 17 H 2.184469 3.395138 2.134460 1.088819 2.493827 18 H 1.090416 2.134857 3.393871 2.185170 4.306777 19 O 3.400633 3.436944 4.637203 4.066443 5.427798 6 7 8 9 10 6 H 0.000000 7 C 3.499234 0.000000 8 C 2.189280 1.487594 0.000000 9 S 3.486433 3.663304 3.318899 0.000000 10 O 4.413463 3.343609 3.592733 1.408277 0.000000 11 C 4.659247 1.343423 2.485671 4.523180 3.966513 12 C 2.640324 2.486948 1.343594 3.965752 4.379059 13 H 4.926264 2.141252 2.770808 4.952779 4.537707 14 H 5.613739 2.136498 3.486077 5.152657 4.337808 15 H 3.720381 2.770972 2.140264 4.607002 4.802904 16 H 2.441981 3.487141 2.137489 4.289655 4.984467 17 H 4.305895 3.472236 3.965761 4.222976 3.956332 18 H 2.491012 3.963184 3.472559 3.728777 4.308093 19 O 3.528254 4.724264 4.152215 1.409390 2.619416 11 12 13 14 15 11 C 0.000000 12 C 2.942150 0.000000 13 H 1.080152 2.700154 0.000000 14 H 1.080459 4.022561 1.801251 0.000000 15 H 2.699085 1.080105 2.080557 3.722709 0.000000 16 H 4.021638 1.079537 3.722311 5.102021 1.799892 17 H 4.573756 5.308060 5.561624 4.763433 6.004628 18 H 5.305303 4.574603 6.003541 5.935737 5.561468 19 O 5.750512 4.800939 6.202792 6.412385 5.606450 16 17 18 19 16 H 0.000000 17 H 5.940340 0.000000 18 H 4.767397 2.460031 0.000000 19 O 4.879449 4.504457 3.455597 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): 1.3352101 0.7534724 0.7375761 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 333.2713280212 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.121348380722E-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=9.40D-09 Max=9.27D-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 -0.000264470 -0.000048518 0.000271506 2 6 -0.000226124 -0.000035192 0.000242635 3 6 -0.000257118 -0.000022839 0.000235233 4 6 -0.000288027 -0.000037000 0.000277847 5 1 -0.000023932 -0.000000935 0.000021705 6 1 -0.000017541 -0.000003109 0.000020442 7 6 -0.000184766 -0.000013519 0.000168031 8 6 -0.000177801 -0.000020411 0.000186804 9 16 0.001041188 0.000090472 -0.001091210 10 8 0.000710706 0.000000626 -0.000666069 11 6 -0.000124579 0.000007049 0.000104356 12 6 -0.000130766 -0.000015450 0.000150188 13 1 -0.000004996 0.000000195 0.000005143 14 1 -0.000011347 0.000001275 0.000008193 15 1 -0.000007404 -0.000000316 0.000009298 16 1 -0.000010766 -0.000001657 0.000013557 17 1 -0.000029006 -0.000002730 0.000026620 18 1 -0.000023599 -0.000004878 0.000024821 19 8 0.000030349 0.000106939 -0.000009098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091210 RMS 0.000264442 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 = 0.008714688 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70216 # 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 0.413794 -0.387539 1.883008 2 6 0 -0.115583 0.788685 1.492924 3 6 0 -1.154756 -1.659006 0.519561 4 6 0 -0.118607 -1.648025 1.380067 5 1 0 -1.557918 -2.593150 0.125929 6 1 0 0.270444 1.737074 1.868727 7 6 0 -1.797481 -0.419453 0.047284 8 6 0 -1.252838 0.866692 0.559239 9 16 0 1.624479 0.370212 -1.066486 10 8 0 1.047121 -0.724647 -1.737716 11 6 0 -2.826649 -0.480859 -0.814023 12 6 0 -1.751432 2.062165 0.202172 13 1 0 -3.339487 0.387989 -1.199791 14 1 0 -3.224064 -1.409535 -1.197417 15 1 0 -2.583955 2.185684 -0.474774 16 1 0 -1.366012 3.001123 0.569879 17 1 0 0.355343 -2.565512 1.725226 18 1 0 1.251820 -0.439611 2.578646 19 8 0 2.802742 0.623690 -0.336238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436384 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 3.440886 3.922475 1.090922 2.130197 0.000000 6 H 2.129491 1.090727 3.922347 3.442244 5.013092 7 C 2.874132 2.525521 1.473985 2.470691 2.188271 8 C 2.470449 1.473500 2.527913 2.878200 3.500191 9 S 3.277112 3.123062 3.789119 3.619012 4.508993 10 O 3.691122 3.752211 3.288859 3.454290 3.708194 11 C 4.217008 3.779369 2.441660 3.675568 2.637226 12 C 3.676201 2.442088 3.782046 4.221263 4.659959 13 H 4.918558 4.219577 3.452450 4.601640 3.717353 14 H 4.875193 4.661841 2.700423 4.042792 2.434796 15 H 4.600772 3.452000 4.220540 4.920945 4.924515 16 H 4.046609 2.703787 4.665186 4.881290 5.615141 17 H 2.184463 3.395051 2.134427 1.088828 2.493809 18 H 1.090373 2.134782 3.393872 2.185160 4.306760 19 O 3.413900 3.448141 4.648106 4.079298 5.438476 6 7 8 9 10 6 H 0.000000 7 C 3.499225 0.000000 8 C 2.189226 1.487583 0.000000 9 S 3.509588 3.684273 3.341920 0.000000 10 O 4.435057 3.372110 3.619140 1.408050 0.000000 11 C 4.659223 1.343432 2.485684 4.538789 3.989830 12 C 2.640279 2.486873 1.343595 3.983588 4.400157 13 H 4.926199 2.141248 2.770821 4.965788 4.557374 14 H 5.613731 2.136512 3.486084 5.166528 4.359360 15 H 3.720328 2.770889 2.140280 4.621362 4.821801 16 H 2.441887 3.487064 2.137456 4.306092 5.002956 17 H 4.305815 3.472133 3.965576 4.245331 3.982374 18 H 2.490992 3.963135 3.472426 3.752557 4.330604 19 O 3.537518 4.732578 4.160368 1.409191 2.619992 11 12 13 14 15 11 C 0.000000 12 C 2.942059 0.000000 13 H 1.080146 2.700053 0.000000 14 H 1.080449 4.022462 1.801228 0.000000 15 H 2.698971 1.080096 2.080430 3.722574 0.000000 16 H 4.021548 1.079537 3.722205 5.101921 1.799896 17 H 4.573690 5.307879 5.561534 4.763431 6.004443 18 H 5.305263 4.574498 6.003467 5.935734 5.561359 19 O 5.756593 4.806204 6.207114 6.418569 5.610305 16 17 18 19 16 H 0.000000 17 H 5.940144 0.000000 18 H 4.767267 2.459970 0.000000 19 O 4.883825 4.517787 3.468792 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): 1.3297865 0.7477757 0.7321670 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 332.8367433150 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.122649497227E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=9.95D-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=8.01D-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 -0.000253244 -0.000041563 0.000263165 2 6 -0.000223915 -0.000029233 0.000242177 3 6 -0.000222445 -0.000016966 0.000202533 4 6 -0.000258900 -0.000030050 0.000248905 5 1 -0.000019745 -0.000000812 0.000017326 6 1 -0.000018461 -0.000002463 0.000021660 7 6 -0.000167816 -0.000008661 0.000153755 8 6 -0.000169586 -0.000015399 0.000180230 9 16 0.000987373 0.000079446 -0.001034705 10 8 0.000658831 -0.000017841 -0.000604991 11 6 -0.000116370 0.000009161 0.000099552 12 6 -0.000124566 -0.000011275 0.000143855 13 1 -0.000005788 0.000000690 0.000005823 14 1 -0.000010048 0.000001389 0.000007288 15 1 -0.000006237 -0.000000088 0.000008450 16 1 -0.000010813 -0.000001284 0.000013491 17 1 -0.000025442 -0.000002413 0.000023259 18 1 -0.000023229 -0.000004244 0.000024662 19 8 0.000010401 0.000091608 -0.000016434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034705 RMS 0.000247944 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 = 0.009814646 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00536 # 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 0.405487 -0.388676 1.891650 2 6 0 -0.123002 0.787712 1.501114 3 6 0 -1.161635 -1.659488 0.525827 4 6 0 -0.126800 -1.648917 1.387877 5 1 0 -1.565030 -2.593467 0.132091 6 1 0 0.262997 1.735930 1.877275 7 6 0 -1.802728 -0.419647 0.052232 8 6 0 -1.258317 0.866198 0.565161 9 16 0 1.635663 0.370885 -1.079661 10 8 0 1.062916 -0.725301 -1.752233 11 6 0 -2.830469 -0.480535 -0.810827 12 6 0 -1.755497 2.061893 0.206861 13 1 0 -3.342150 0.388576 -1.197521 14 1 0 -3.227864 -1.408999 -1.194727 15 1 0 -2.586555 2.185808 -0.471796 16 1 0 -1.370266 3.000663 0.575244 17 1 0 0.346030 -2.566627 1.734004 18 1 0 1.242622 -0.441177 2.588262 19 8 0 2.804584 0.626300 -0.335570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436454 2.831735 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 3.440944 3.922504 1.090905 2.130182 0.000000 6 H 2.129427 1.090693 3.922352 3.442186 5.013086 7 C 2.874132 2.525560 1.473939 2.470584 2.188235 8 C 2.470329 1.473468 2.527842 2.878020 3.500130 9 S 3.304385 3.150722 3.811152 3.643435 4.527711 10 O 3.717985 3.778872 3.318266 3.482639 3.734544 11 C 4.217017 3.779404 2.441635 3.675492 2.637217 12 C 3.676092 2.442062 3.781942 4.221086 4.659855 13 H 4.918525 4.219580 3.452411 4.601536 3.717338 14 H 4.875246 4.661894 2.700436 4.042771 2.434836 15 H 4.600670 3.451976 4.220420 4.920762 4.924395 16 H 4.046461 2.703712 4.665081 4.881104 5.615035 17 H 2.184458 3.394969 2.134396 1.088836 2.493792 18 H 1.090329 2.134710 3.393872 2.185149 4.306743 19 O 3.427295 3.459801 4.658081 4.091442 5.447856 6 7 8 9 10 6 H 0.000000 7 C 3.499216 0.000000 8 C 2.189172 1.487575 0.000000 9 S 3.534265 3.705220 3.365397 0.000000 10 O 4.457673 3.400210 3.645724 1.407841 0.000000 11 C 4.659199 1.343439 2.485698 4.554506 4.013053 12 C 2.640238 2.486802 1.343597 4.001826 4.421532 13 H 4.926137 2.141245 2.770836 4.979240 4.577448 14 H 5.613722 2.136524 3.486092 5.180263 4.380530 15 H 3.720279 2.770810 2.140296 4.635793 4.840734 16 H 2.441799 3.486989 2.137423 4.323200 5.021985 17 H 4.305742 3.472037 3.965401 4.267182 4.007275 18 H 2.490976 3.963088 3.472299 3.777246 4.353494 19 O 3.547904 4.740434 4.168456 1.409001 2.620528 11 12 13 14 15 11 C 0.000000 12 C 2.941970 0.000000 13 H 1.080140 2.699953 0.000000 14 H 1.080438 4.022362 1.801206 0.000000 15 H 2.698855 1.080087 2.080299 3.722437 0.000000 16 H 4.021458 1.079537 3.722100 5.101822 1.799901 17 H 4.573630 5.307709 5.561451 4.763432 6.004269 18 H 5.305226 4.574401 6.003397 5.935733 5.561259 19 O 5.762358 4.811392 6.211426 6.424252 5.613822 16 17 18 19 16 H 0.000000 17 H 5.939959 0.000000 18 H 4.767147 2.459912 0.000000 19 O 4.888410 4.530166 3.482531 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): 1.3244178 0.7421649 0.7267720 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 332.4072207368 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000489 -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) = -0.123864971153E-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=9.87D-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=7.17D-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=4.59D-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 -0.000242935 -0.000035320 0.000255422 2 6 -0.000221937 -0.000023746 0.000241702 3 6 -0.000190900 -0.000011656 0.000173320 4 6 -0.000232192 -0.000023492 0.000222695 5 1 -0.000015889 -0.000000527 0.000013511 6 1 -0.000019397 -0.000001989 0.000022721 7 6 -0.000152272 -0.000004243 0.000140992 8 6 -0.000161901 -0.000010792 0.000174321 9 16 0.000936231 0.000067269 -0.000980223 10 8 0.000612875 -0.000033524 -0.000552476 11 6 -0.000108675 0.000011151 0.000095082 12 6 -0.000118504 -0.000007453 0.000137768 13 1 -0.000006442 0.000001093 0.000006421 14 1 -0.000008835 0.000001541 0.000006475 15 1 -0.000005034 0.000000109 0.000007722 16 1 -0.000010838 -0.000000977 0.000013363 17 1 -0.000022169 -0.000002071 0.000020224 18 1 -0.000022950 -0.000003697 0.000024442 19 8 -0.000008238 0.000078323 -0.000023480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980223 RMS 0.000232939 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 = 0.010975752 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30855 # 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 0.396981 -0.389678 1.900606 2 6 0 -0.130836 0.786860 1.509849 3 6 0 -1.167935 -1.659816 0.531509 4 6 0 -0.134616 -1.649652 1.395341 5 1 0 -1.571093 -2.593606 0.137125 6 1 0 0.254735 1.734889 1.886826 7 6 0 -1.807813 -0.419720 0.057070 8 6 0 -1.263908 0.865825 0.571269 9 16 0 1.646891 0.371415 -1.093046 10 8 0 1.078627 -0.726364 -1.766417 11 6 0 -2.834270 -0.480115 -0.807561 12 6 0 -1.759621 2.061736 0.211654 13 1 0 -3.345141 0.389230 -1.194782 14 1 0 -3.231442 -1.408361 -1.192188 15 1 0 -2.588963 2.186044 -0.469012 16 1 0 -1.374779 3.000315 0.580931 17 1 0 0.337369 -2.567560 1.742120 18 1 0 1.232994 -0.442605 2.598465 19 8 0 2.806138 0.628779 -0.334963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831774 0.000000 4 C 1.457883 2.439204 1.346869 0.000000 5 H 3.441001 3.922533 1.090889 2.130170 0.000000 6 H 2.129368 1.090659 3.922359 3.442132 5.013080 7 C 2.874134 2.525600 1.473897 2.470484 2.188201 8 C 2.470218 1.473439 2.527776 2.877850 3.500072 9 S 3.332190 3.179304 3.832535 3.667500 4.545338 10 O 3.745004 3.806122 3.346466 3.510147 3.759133 11 C 4.217029 3.779441 2.441613 3.675422 2.637213 12 C 3.675993 2.442041 3.781844 4.220919 4.659754 13 H 4.918496 4.219586 3.452376 4.601440 3.717329 14 H 4.875300 4.661948 2.700449 4.042754 2.434879 15 H 4.600576 3.451956 4.220309 4.920589 4.924279 16 H 4.046323 2.703640 4.664981 4.880928 5.614932 17 H 2.184455 3.394892 2.134366 1.088843 2.493775 18 H 1.090287 2.134642 3.393872 2.185138 4.306728 19 O 3.440794 3.471907 4.667087 4.102833 5.455895 6 7 8 9 10 6 H 0.000000 7 C 3.499207 0.000000 8 C 2.189118 1.487568 0.000000 9 S 3.560449 3.726076 3.389268 0.000000 10 O 4.481378 3.427925 3.672507 1.407648 0.000000 11 C 4.659176 1.343447 2.485712 4.570275 4.036188 12 C 2.640201 2.486733 1.343599 4.020417 4.443188 13 H 4.926075 2.141241 2.770850 4.993101 4.597939 14 H 5.613714 2.136534 3.486100 5.193801 4.401313 15 H 3.720233 2.770734 2.140312 4.650243 4.859691 16 H 2.441716 3.486917 2.137390 4.340945 5.041565 17 H 4.305675 3.471947 3.965237 4.288425 4.031041 18 H 2.490964 3.963044 3.472180 3.802787 4.376818 19 O 3.559422 4.747798 4.176448 1.408822 2.621024 11 12 13 14 15 11 C 0.000000 12 C 2.941883 0.000000 13 H 1.080134 2.699854 0.000000 14 H 1.080428 4.022263 1.801185 0.000000 15 H 2.698740 1.080077 2.080166 3.722299 0.000000 16 H 4.021370 1.079537 3.721996 5.101723 1.799906 17 H 4.573576 5.307548 5.561374 4.763435 6.004105 18 H 5.305192 4.574313 6.003332 5.935733 5.561166 19 O 5.767773 4.816463 6.215699 6.429397 5.616953 16 17 18 19 16 H 0.000000 17 H 5.939784 0.000000 18 H 4.767035 2.459858 0.000000 19 O 4.893170 4.541550 3.496805 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): 1.3191049 0.7366472 0.7214065 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 331.9832043395 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.125003731973E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-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=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-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=8.82D-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 -0.000233279 -0.000029789 0.000247840 2 6 -0.000219752 -0.000018762 0.000240655 3 6 -0.000162293 -0.000006840 0.000147267 4 6 -0.000207753 -0.000017284 0.000198985 5 1 -0.000012341 -0.000000056 0.000010229 6 1 -0.000020296 -0.000001716 0.000023538 7 6 -0.000137994 -0.000000270 0.000129513 8 6 -0.000154556 -0.000006589 0.000168778 9 16 0.000886931 0.000054228 -0.000926864 10 8 0.000572250 -0.000046586 -0.000507278 11 6 -0.000101547 0.000012997 0.000090941 12 6 -0.000112655 -0.000003974 0.000131954 13 1 -0.000006967 0.000001388 0.000006960 14 1 -0.000007721 0.000001729 0.000005760 15 1 -0.000003820 0.000000279 0.000007137 16 1 -0.000010846 -0.000000734 0.000013176 17 1 -0.000019188 -0.000001677 0.000017497 18 1 -0.000022736 -0.000003242 0.000024115 19 8 -0.000025438 0.000066897 -0.000030201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926864 RMS 0.000219119 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 = 0.012172927 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61175 # 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 0.388291 -0.390539 1.909860 2 6 0 -0.139071 0.786134 1.519114 3 6 0 -1.173643 -1.659987 0.536603 4 6 0 -0.142036 -1.650223 1.402451 5 1 0 -1.576096 -2.593564 0.141037 6 1 0 0.245661 1.733957 1.897366 7 6 0 -1.812725 -0.419668 0.061794 8 6 0 -1.269600 0.865576 0.577555 9 16 0 1.658124 0.371775 -1.106584 10 8 0 1.094276 -0.727826 -1.780326 11 6 0 -2.838049 -0.479597 -0.804225 12 6 0 -1.763794 2.061697 0.216544 13 1 0 -3.348456 0.389954 -1.191578 14 1 0 -3.234793 -1.407621 -1.189800 15 1 0 -2.591167 2.186397 -0.466427 16 1 0 -1.379538 3.000082 0.586927 17 1 0 0.329383 -2.568305 1.749561 18 1 0 1.222950 -0.443888 2.609240 19 8 0 2.807386 0.631141 -0.334426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 3.441056 3.922562 1.090874 2.130160 0.000000 6 H 2.129315 1.090625 3.922366 3.442082 5.013076 7 C 2.874138 2.525641 1.473859 2.470391 2.188172 8 C 2.470114 1.473412 2.527717 2.877690 3.500019 9 S 3.360437 3.208722 3.853184 3.691112 4.561795 10 O 3.772221 3.833996 3.373506 3.536856 3.781997 11 C 4.217043 3.779479 2.441595 3.675359 2.637215 12 C 3.675901 2.442023 3.781752 4.220761 4.659655 13 H 4.918472 4.219593 3.452344 4.601352 3.717324 14 H 4.875354 4.662002 2.700462 4.042742 2.434926 15 H 4.600490 3.451940 4.220203 4.920427 4.924166 16 H 4.046193 2.703572 4.664887 4.880762 5.614831 17 H 2.184452 3.394821 2.134337 1.088850 2.493760 18 H 1.090245 2.134579 3.393873 2.185125 4.306714 19 O 3.454370 3.484429 4.675099 4.113448 5.462573 6 7 8 9 10 6 H 0.000000 7 C 3.499198 0.000000 8 C 2.189065 1.487564 0.000000 9 S 3.588079 3.746770 3.413463 0.000000 10 O 4.506212 3.455289 3.699519 1.407471 0.000000 11 C 4.659151 1.343453 2.485726 4.586047 4.059257 12 C 2.640168 2.486668 1.343601 4.039310 4.465142 13 H 4.926013 2.141237 2.770864 5.007334 4.618866 14 H 5.613703 2.136542 3.486107 5.207092 4.421728 15 H 3.720190 2.770662 2.140328 4.664668 4.878680 16 H 2.441638 3.486848 2.137356 4.359285 5.061713 17 H 4.305615 3.471862 3.965083 4.308966 4.053705 18 H 2.490957 3.963003 3.472066 3.829103 4.400621 19 O 3.572049 4.754642 4.184314 1.408653 2.621481 11 12 13 14 15 11 C 0.000000 12 C 2.941797 0.000000 13 H 1.080128 2.699757 0.000000 14 H 1.080418 4.022165 1.801165 0.000000 15 H 2.698626 1.080068 2.080034 3.722162 0.000000 16 H 4.021284 1.079538 3.721893 5.101625 1.799911 17 H 4.573527 5.307396 5.561303 4.763442 6.003950 18 H 5.305160 4.574230 6.003271 5.935735 5.561080 19 O 5.772814 4.821384 6.219910 6.433983 5.619664 16 17 18 19 16 H 0.000000 17 H 5.939618 0.000000 18 H 4.766930 2.459808 0.000000 19 O 4.898072 4.551918 3.511594 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): 1.3138529 0.7312286 0.7160828 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 331.5650732501 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.126072969344E-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=2.02D-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=4.47D-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=4.59D-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 -0.000223993 -0.000024961 0.000240015 2 6 -0.000216999 -0.000014294 0.000238595 3 6 -0.000136478 -0.000002463 0.000124107 4 6 -0.000185387 -0.000011392 0.000177503 5 1 -0.000009087 0.000000610 0.000007446 6 1 -0.000021117 -0.000001655 0.000024058 7 6 -0.000124880 0.000003262 0.000119127 8 6 -0.000147400 -0.000002792 0.000163355 9 16 0.000838671 0.000040624 -0.000873791 10 8 0.000536339 -0.000057234 -0.000468234 11 6 -0.000094992 0.000014680 0.000087089 12 6 -0.000107055 -0.000000821 0.000126395 13 1 -0.000007361 0.000001566 0.000007441 14 1 -0.000006713 0.000001954 0.000005146 15 1 -0.000002631 0.000000423 0.000006705 16 1 -0.000010837 -0.000000556 0.000012926 17 1 -0.000016487 -0.000001216 0.000015049 18 1 -0.000022551 -0.000002878 0.000023636 19 8 -0.000041040 0.000057144 -0.000036566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873791 RMS 0.000206194 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 = 0.013390210 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91495 # 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 0.379435 -0.391257 1.919388 2 6 0 -0.147688 0.785535 1.528880 3 6 0 -1.178756 -1.659997 0.541118 4 6 0 -0.149050 -1.650627 1.409199 5 1 0 -1.580046 -2.593336 0.143854 6 1 0 0.235801 1.733136 1.908857 7 6 0 -1.817462 -0.419489 0.066403 8 6 0 -1.275383 0.865453 0.584006 9 16 0 1.669322 0.371940 -1.120213 10 8 0 1.109896 -0.729672 -1.794022 11 6 0 -2.841802 -0.478979 -0.800817 12 6 0 -1.768007 2.061781 0.221528 13 1 0 -3.352091 0.390748 -1.187913 14 1 0 -3.237920 -1.406776 -1.187551 15 1 0 -2.593168 2.186871 -0.464028 16 1 0 -1.384531 2.999968 0.593221 17 1 0 0.322080 -2.568858 1.756330 18 1 0 1.212512 -0.445023 2.620555 19 8 0 2.808315 0.633403 -0.333966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439100 1.346828 0.000000 5 H 3.441110 3.922591 1.090860 2.130152 0.000000 6 H 2.129269 1.090593 3.922375 3.442037 5.013073 7 C 2.874144 2.525681 1.473825 2.470304 2.188145 8 C 2.470017 1.473387 2.527662 2.877539 3.499969 9 S 3.389019 3.238870 3.873027 3.714186 4.577021 10 O 3.799673 3.862518 3.399459 3.562827 3.803210 11 C 4.217058 3.779515 2.441581 3.675302 2.637222 12 C 3.675816 2.442009 3.781664 4.220611 4.659558 13 H 4.918448 4.219599 3.452316 4.601269 3.717325 14 H 4.875408 4.662055 2.700477 4.042733 2.434976 15 H 4.600410 3.451926 4.220103 4.920273 4.924055 16 H 4.046072 2.703508 4.664797 4.880601 5.614732 17 H 2.184451 3.394756 2.134310 1.088858 2.493745 18 H 1.090204 2.134519 3.393874 2.185112 4.306701 19 O 3.467995 3.497327 4.682114 4.123279 5.467895 6 7 8 9 10 6 H 0.000000 7 C 3.499188 0.000000 8 C 2.189013 1.487561 0.000000 9 S 3.617056 3.767237 3.437907 0.000000 10 O 4.532193 3.482359 3.726795 1.407311 0.000000 11 C 4.659123 1.343460 2.485740 4.601773 4.082306 12 C 2.640138 2.486606 1.343603 4.058455 4.487424 13 H 4.925947 2.141233 2.770877 5.021904 4.640263 14 H 5.613691 2.136549 3.486114 5.220095 4.441822 15 H 3.720151 2.770593 2.140345 4.679035 4.897733 16 H 2.441564 3.486782 2.137323 4.378173 5.082451 17 H 4.305561 3.471783 3.964937 4.328724 4.075324 18 H 2.490955 3.962964 3.471959 3.856092 4.424935 19 O 3.585735 4.760955 4.192030 1.408494 2.621901 11 12 13 14 15 11 C 0.000000 12 C 2.941715 0.000000 13 H 1.080122 2.699666 0.000000 14 H 1.080408 4.022069 1.801147 0.000000 15 H 2.698518 1.080058 2.079911 3.722028 0.000000 16 H 4.021200 1.079539 3.721795 5.101529 1.799918 17 H 4.573483 5.307249 5.561238 4.763452 6.003800 18 H 5.305130 4.574154 6.003211 5.935738 5.560999 19 O 5.777471 4.826134 6.224043 6.438004 5.621939 16 17 18 19 16 H 0.000000 17 H 5.939459 0.000000 18 H 4.766831 2.459762 0.000000 19 O 4.903088 4.561269 3.526866 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): 1.3086700 0.7259132 0.7108103 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 331.1531057820 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000477 -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) = -0.127078221970E-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=9.62D-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=4.41D-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= 30 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 -0.000214802 -0.000020807 0.000231599 2 6 -0.000213402 -0.000010337 0.000235205 3 6 -0.000113317 0.000001524 0.000103586 4 6 -0.000164900 -0.000005805 0.000157970 5 1 -0.000006124 0.000001458 0.000005134 6 1 -0.000021816 -0.000001797 0.000024245 7 6 -0.000112836 0.000006357 0.000109659 8 6 -0.000140322 0.000000597 0.000157850 9 16 0.000790738 0.000026693 -0.000820337 10 8 0.000504550 -0.000065634 -0.000434252 11 6 -0.000088992 0.000016188 0.000083473 12 6 -0.000101717 0.000002025 0.000121061 13 1 -0.000007630 0.000001619 0.000007871 14 1 -0.000005809 0.000002209 0.000004625 15 1 -0.000001496 0.000000545 0.000006419 16 1 -0.000010805 -0.000000434 0.000012616 17 1 -0.000014053 -0.000000687 0.000012855 18 1 -0.000022364 -0.000002600 0.000022978 19 8 -0.000054905 0.000048886 -0.000042559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820337 RMS 0.000193904 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 = 0.014624603 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21815 # 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 0.370435 -0.391830 1.929156 2 6 0 -0.156660 0.785063 1.539105 3 6 0 -1.183284 -1.659842 0.545069 4 6 0 -0.155655 -1.650861 1.415584 5 1 0 -1.582970 -2.592920 0.145616 6 1 0 0.225193 1.732424 1.921236 7 6 0 -1.822023 -0.419180 0.070900 8 6 0 -1.281248 0.865459 0.590610 9 16 0 1.680443 0.371888 -1.133868 10 8 0 1.125534 -0.731884 -1.807574 11 6 0 -2.845535 -0.478259 -0.797335 12 6 0 -1.772260 2.061988 0.226606 13 1 0 -3.356043 0.391615 -1.183794 14 1 0 -3.240837 -1.405826 -1.185427 15 1 0 -2.594978 2.187468 -0.461793 16 1 0 -1.389748 2.999974 0.599802 17 1 0 0.315458 -2.569215 1.762434 18 1 0 1.201711 -0.446013 2.632364 19 8 0 2.808920 0.635583 -0.333593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 3.441164 3.922620 1.090847 2.130147 0.000000 6 H 2.129228 1.090563 3.922386 3.441997 5.013071 7 C 2.874150 2.525720 1.473793 2.470222 2.188122 8 C 2.469927 1.473365 2.527611 2.877396 3.499921 9 S 3.417822 3.269625 3.892003 3.736640 4.590973 10 O 3.827397 3.891711 3.424424 3.588136 3.822879 11 C 4.217071 3.779548 2.441570 3.675250 2.637237 12 C 3.675737 2.441998 3.781578 4.220465 4.659459 13 H 4.918423 4.219601 3.452292 4.601191 3.717333 14 H 4.875459 4.662105 2.700493 4.042728 2.435034 15 H 4.600336 3.451916 4.220005 4.920123 4.923943 16 H 4.045957 2.703447 4.664709 4.880446 5.614632 17 H 2.184450 3.394695 2.134284 1.088865 2.493731 18 H 1.090163 2.134463 3.393875 2.185098 4.306690 19 O 3.481641 3.510556 4.688146 4.132330 5.471889 6 7 8 9 10 6 H 0.000000 7 C 3.499176 0.000000 8 C 2.188962 1.487560 0.000000 9 S 3.647255 3.787417 3.462521 0.000000 10 O 4.559326 3.509209 3.754383 1.407167 0.000000 11 C 4.659090 1.343465 2.485753 4.617411 4.105399 12 C 2.640114 2.486547 1.343604 4.077804 4.510080 13 H 4.925874 2.141229 2.770887 5.036773 4.662176 14 H 5.613674 2.136554 3.486121 5.232774 4.461666 15 H 3.720115 2.770529 2.140361 4.693319 4.916905 16 H 2.441497 3.486719 2.137290 4.397559 5.103810 17 H 4.305515 3.471709 3.964799 4.347624 4.095970 18 H 2.490959 3.962926 3.471858 3.883638 4.449784 19 O 3.600411 4.766736 4.199579 1.408344 2.622284 11 12 13 14 15 11 C 0.000000 12 C 2.941638 0.000000 13 H 1.080116 2.699583 0.000000 14 H 1.080398 4.021976 1.801130 0.000000 15 H 2.698420 1.080048 2.079806 3.721900 0.000000 16 H 4.021121 1.079541 3.721702 5.101436 1.799925 17 H 4.573444 5.307106 5.561178 4.763465 6.003654 18 H 5.305099 4.574083 6.003150 5.935740 5.560924 19 O 5.781743 4.830700 6.228092 6.441469 5.623779 16 17 18 19 16 H 0.000000 17 H 5.939302 0.000000 18 H 4.766738 2.459718 0.000000 19 O 4.908196 4.569618 3.542579 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): 1.3035673 0.7207027 0.7055954 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 330.7474646131 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000472 0.000010 0.000502 Rot= 1.000000 -0.000027 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) = -0.128023565666E-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=7.90D-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 -0.000205476 -0.000017280 0.000222344 2 6 -0.000208771 -0.000006876 0.000230295 3 6 -0.000092679 0.000005158 0.000085474 4 6 -0.000146097 -0.000000528 0.000140128 5 1 -0.000003453 0.000002463 0.000003258 6 1 -0.000022359 -0.000002118 0.000024091 7 6 -0.000101786 0.000009028 0.000100963 8 6 -0.000133251 0.000003582 0.000152127 9 16 0.000742546 0.000012685 -0.000766068 10 8 0.000476324 -0.000071979 -0.000404358 11 6 -0.000083500 0.000017510 0.000080031 12 6 -0.000096634 0.000004580 0.000115905 13 1 -0.000007774 0.000001555 0.000008248 14 1 -0.000005011 0.000002486 0.000004190 15 1 -0.000000444 0.000000651 0.000006265 16 1 -0.000010746 -0.000000365 0.000012246 17 1 -0.000011866 -0.000000094 0.000010889 18 1 -0.000022133 -0.000002401 0.000022121 19 8 -0.000066888 0.000041942 -0.000048150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766068 RMS 0.000182041 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 = 0.015881173 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.52135 # 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 0.361317 -0.392261 1.939128 2 6 0 -0.165956 0.784717 1.549743 3 6 0 -1.187243 -1.659519 0.548475 4 6 0 -0.161853 -1.650923 1.421606 5 1 0 -1.584907 -2.592310 0.146374 6 1 0 0.213886 1.731817 1.934433 7 6 0 -1.826415 -0.418740 0.075288 8 6 0 -1.287185 0.865594 0.597353 9 16 0 1.691449 0.371598 -1.147482 10 8 0 1.141250 -0.734449 -1.821050 11 6 0 -2.849254 -0.477438 -0.793773 12 6 0 -1.776554 2.062320 0.231782 13 1 0 -3.360310 0.392552 -1.179231 14 1 0 -3.243561 -1.404769 -1.183411 15 1 0 -2.596619 2.188191 -0.459690 16 1 0 -1.395181 3.000101 0.606662 17 1 0 0.309508 -2.569374 1.767887 18 1 0 1.190586 -0.446859 2.644608 19 8 0 2.809199 0.637703 -0.333319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439011 1.346796 0.000000 5 H 3.441216 3.922649 1.090835 2.130143 0.000000 6 H 2.129194 1.090534 3.922398 3.441962 5.013072 7 C 2.874156 2.525757 1.473764 2.470145 2.188101 8 C 2.469842 1.473344 2.527563 2.877260 3.499875 9 S 3.446722 3.300855 3.910061 3.758395 4.603620 10 O 3.855429 3.921594 3.448519 3.612869 3.841137 11 C 4.217081 3.779576 2.441562 3.675201 2.637259 12 C 3.675662 2.441991 3.781491 4.220322 4.659357 13 H 4.918394 4.219596 3.452272 4.601116 3.717349 14 H 4.875507 4.662149 2.700513 4.042726 2.435101 15 H 4.600266 3.451910 4.219906 4.919975 4.923827 16 H 4.045847 2.703391 4.664621 4.880293 5.614528 17 H 2.184451 3.394639 2.134260 1.088872 2.493719 18 H 1.090124 2.134412 3.393876 2.185084 4.306680 19 O 3.495279 3.524072 4.693223 4.140619 5.474601 6 7 8 9 10 6 H 0.000000 7 C 3.499163 0.000000 8 C 2.188913 1.487560 0.000000 9 S 3.678531 3.807251 3.487225 0.000000 10 O 4.587606 3.535930 3.782342 1.407037 0.000000 11 C 4.659050 1.343471 2.485765 4.632921 4.128617 12 C 2.640095 2.486491 1.343606 4.097310 4.533168 13 H 4.925790 2.141225 2.770896 5.051902 4.684667 14 H 5.613650 2.136558 3.486126 5.245102 4.481349 15 H 3.720085 2.770470 2.140378 4.707504 4.936273 16 H 2.441437 3.486659 2.137257 4.417390 5.125830 17 H 4.305476 3.471640 3.964667 4.365598 4.115727 18 H 2.490968 3.962889 3.471763 3.911609 4.475181 19 O 3.615998 4.771996 4.206953 1.408204 2.622632 11 12 13 14 15 11 C 0.000000 12 C 2.941568 0.000000 13 H 1.080110 2.699512 0.000000 14 H 1.080389 4.021889 1.801114 0.000000 15 H 2.698335 1.080038 2.079732 3.721783 0.000000 16 H 4.021047 1.079543 3.721620 5.101348 1.799932 17 H 4.573410 5.306964 5.561121 4.763482 6.003507 18 H 5.305065 4.574017 6.003083 5.935738 5.560852 19 O 5.785642 4.835080 6.232055 6.444398 5.625198 16 17 18 19 16 H 0.000000 17 H 5.939146 0.000000 18 H 4.766650 2.459676 0.000000 19 O 4.913380 4.576993 3.558684 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): 1.2985577 0.7155969 0.7004424 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 330.3482005557 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000467 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) = -0.128911881404E-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=9.44D-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=7.69D-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=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-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 -0.000195837 -0.000014321 0.000212092 2 6 -0.000203006 -0.000003886 0.000223796 3 6 -0.000074432 0.000008463 0.000069555 4 6 -0.000128805 0.000004427 0.000123747 5 1 -0.000001077 0.000003592 0.000001779 6 1 -0.000022721 -0.000002590 0.000023607 7 6 -0.000091669 0.000011294 0.000092923 8 6 -0.000126152 0.000006167 0.000146087 9 16 0.000693672 -0.000001234 -0.000710852 10 8 0.000451173 -0.000076395 -0.000377658 11 6 -0.000078461 0.000018643 0.000076703 12 6 -0.000091794 0.000006866 0.000110884 13 1 -0.000007800 0.000001380 0.000008570 14 1 -0.000004314 0.000002778 0.000003830 15 1 0.000000496 0.000000741 0.000006222 16 1 -0.000010655 -0.000000339 0.000011820 17 1 -0.000009907 0.000000552 0.000009128 18 1 -0.000021829 -0.000002269 0.000021067 19 8 -0.000076882 0.000036131 -0.000053301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710852 RMS 0.000170453 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 = 0.017171836 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.82455 # 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 0.352106 -0.392552 1.949260 2 6 0 -0.175544 0.784492 1.560743 3 6 0 -1.190656 -1.659025 0.551361 4 6 0 -0.167648 -1.650811 1.427264 5 1 0 -1.585905 -2.591500 0.146188 6 1 0 0.201931 1.731312 1.948367 7 6 0 -1.830647 -0.418167 0.079571 8 6 0 -1.293191 0.865859 0.604219 9 16 0 1.702296 0.371051 -1.160988 10 8 0 1.157113 -0.737354 -1.834518 11 6 0 -2.852971 -0.476514 -0.790126 12 6 0 -1.780896 2.062779 0.237061 13 1 0 -3.364891 0.393559 -1.174232 14 1 0 -3.246118 -1.403605 -1.181480 15 1 0 -2.598118 2.189044 -0.457680 16 1 0 -1.400825 3.000350 0.613794 17 1 0 0.304216 -2.569331 1.772700 18 1 0 1.179179 -0.447568 2.657222 19 8 0 2.809160 0.639783 -0.333156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 H 3.441268 3.922678 1.090823 2.130142 0.000000 6 H 2.129166 1.090508 3.922411 3.441932 5.013073 7 C 2.874161 2.525792 1.473737 2.470072 2.188084 8 C 2.469763 1.473326 2.527518 2.877130 3.499829 9 S 3.475593 3.332422 3.927152 3.779374 4.614941 10 O 3.883800 3.952188 3.471875 3.637117 3.858134 11 C 4.217085 3.779594 2.441559 3.675154 2.637292 12 C 3.675591 2.441987 3.781401 4.220178 4.659248 13 H 4.918357 4.219578 3.452255 4.601043 3.717375 14 H 4.875548 4.662186 2.700537 4.042726 2.435181 15 H 4.600198 3.451907 4.219804 4.919826 4.923701 16 H 4.045741 2.703340 4.664530 4.880139 5.614418 17 H 2.184453 3.394588 2.134237 1.088880 2.493709 18 H 1.090086 2.134365 3.393877 2.185070 4.306672 19 O 3.508883 3.537832 4.697385 4.148167 5.476089 6 7 8 9 10 6 H 0.000000 7 C 3.499147 0.000000 8 C 2.188865 1.487561 0.000000 9 S 3.710727 3.826688 3.511942 0.000000 10 O 4.617023 3.562630 3.810738 1.406922 0.000000 11 C 4.658998 1.343475 2.485775 4.648265 4.152056 12 C 2.640083 2.486438 1.343607 4.116930 4.556763 13 H 4.925690 2.141221 2.770901 5.067254 4.707808 14 H 5.613616 2.136561 3.486131 5.257055 4.500976 15 H 3.720062 2.770415 2.140394 4.721579 4.955931 16 H 2.441387 3.486603 2.137224 4.437615 5.148564 17 H 4.305444 3.471574 3.964541 4.382579 4.134682 18 H 2.490985 3.962852 3.471674 3.939863 4.501132 19 O 3.632413 4.776758 4.214151 1.408073 2.622948 11 12 13 14 15 11 C 0.000000 12 C 2.941508 0.000000 13 H 1.080104 2.699460 0.000000 14 H 1.080380 4.021810 1.801099 0.000000 15 H 2.698271 1.080029 2.079700 3.721681 0.000000 16 H 4.020982 1.079546 3.721551 5.101267 1.799940 17 H 4.573378 5.306818 5.561067 4.763503 6.003355 18 H 5.305024 4.573955 6.003008 5.935730 5.560784 19 O 5.789186 4.839285 6.235939 6.446819 5.626222 16 17 18 19 16 H 0.000000 17 H 5.938987 0.000000 18 H 4.766567 2.459638 0.000000 19 O 4.918635 4.583426 3.575127 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): 1.2936558 0.7105934 0.6953542 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 329.9552764093 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.129745171585E-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=8.54D-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=9.13D-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 -0.000185788 -0.000011864 0.000200799 2 6 -0.000196099 -0.000001342 0.000215759 3 6 -0.000058445 0.000011464 0.000055614 4 6 -0.000112869 0.000009043 0.000108651 5 1 0.000001005 0.000004803 0.000000656 6 1 -0.000022890 -0.000003181 0.000022813 7 6 -0.000082419 0.000013178 0.000085440 8 6 -0.000119015 0.000008372 0.000139699 9 16 0.000643905 -0.000014860 -0.000654835 10 8 0.000428642 -0.000079055 -0.000353398 11 6 -0.000073822 0.000019585 0.000073439 12 6 -0.000087197 0.000008890 0.000105969 13 1 -0.000007712 0.000001107 0.000008832 14 1 -0.000003711 0.000003072 0.000003537 15 1 0.000001314 0.000000824 0.000006262 16 1 -0.000010528 -0.000000351 0.000011341 17 1 -0.000008159 0.000001237 0.000007545 18 1 -0.000021420 -0.000002194 0.000019822 19 8 -0.000084792 0.000031272 -0.000057947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654835 RMS 0.000159052 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 = 0.018509478 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.12776 # 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 0.342830 -0.392703 1.959505 2 6 0 -0.185392 0.784388 1.572051 3 6 0 -1.193548 -1.658354 0.553749 4 6 0 -0.173044 -1.650523 1.432555 5 1 0 -1.586017 -2.590481 0.145119 6 1 0 0.189385 1.730902 1.962956 7 6 0 -1.834732 -0.417459 0.083757 8 6 0 -1.299261 0.866253 0.611199 9 16 0 1.712943 0.370230 -1.174320 10 8 0 1.173202 -0.740590 -1.848044 11 6 0 -2.856699 -0.475485 -0.786387 12 6 0 -1.785297 2.063366 0.242456 13 1 0 -3.369786 0.394636 -1.168806 14 1 0 -3.248531 -1.402330 -1.179615 15 1 0 -2.599512 2.190030 -0.455721 16 1 0 -1.406679 3.000720 0.621193 17 1 0 0.299568 -2.569082 1.776884 18 1 0 1.167538 -0.448144 2.670131 19 8 0 2.808814 0.641843 -0.333119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832014 0.000000 4 C 1.458051 2.438935 1.346769 0.000000 5 H 3.441319 3.922706 1.090812 2.130142 0.000000 6 H 2.129145 1.090483 3.922426 3.441906 5.013077 7 C 2.874164 2.525822 1.473713 2.470001 2.188069 8 C 2.469689 1.473310 2.527473 2.877004 3.499782 9 S 3.504302 3.364188 3.943231 3.799498 4.624918 10 O 3.912540 3.983514 3.494625 3.660968 3.874027 11 C 4.217080 3.779602 2.441560 3.675108 2.637336 12 C 3.675522 2.441988 3.781306 4.220031 4.659129 13 H 4.918308 4.219546 3.452243 4.600968 3.717413 14 H 4.875581 4.662212 2.700566 4.042728 2.435277 15 H 4.600131 3.451907 4.219695 4.919672 4.923562 16 H 4.045638 2.703295 4.664435 4.879982 5.614298 17 H 2.184456 3.394540 2.134217 1.088888 2.493702 18 H 1.090049 2.134323 3.393878 2.185056 4.306665 19 O 3.522426 3.551797 4.700675 4.155000 5.476419 6 7 8 9 10 6 H 0.000000 7 C 3.499128 0.000000 8 C 2.188820 1.487562 0.000000 9 S 3.743683 3.845675 3.536593 0.000000 10 O 4.647568 3.589420 3.839647 1.406821 0.000000 11 C 4.658933 1.343478 2.485784 4.663406 4.175823 12 C 2.640080 2.486388 1.343608 4.136623 4.580947 13 H 4.925570 2.141215 2.770904 5.082791 4.731684 14 H 5.613569 2.136564 3.486135 5.268607 4.520666 15 H 3.720046 2.770365 2.140410 4.735539 4.975989 16 H 2.441349 3.486548 2.137192 4.458183 5.172071 17 H 4.305418 3.471512 3.964418 4.398499 4.152918 18 H 2.491008 3.962814 3.471590 3.968250 4.527633 19 O 3.649578 4.781049 4.221182 1.407951 2.623232 11 12 13 14 15 11 C 0.000000 12 C 2.941460 0.000000 13 H 1.080099 2.699430 0.000000 14 H 1.080371 4.021739 1.801085 0.000000 15 H 2.698232 1.080019 2.079723 3.721599 0.000000 16 H 4.020926 1.079549 3.721500 5.101194 1.799948 17 H 4.573350 5.306667 5.561014 4.763529 6.003194 18 H 5.304974 4.573896 6.002918 5.935712 5.560717 19 O 5.792401 4.843332 6.239758 6.448769 5.626891 16 17 18 19 16 H 0.000000 17 H 5.938822 0.000000 18 H 4.766488 2.459602 0.000000 19 O 4.923961 4.588951 3.591848 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): 1.2888769 0.7056885 0.6903326 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 329.5686021262 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.130524887949E-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=1.97D-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=9.33D-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 -0.000175303 -0.000009843 0.000188516 2 6 -0.000188107 0.000000785 0.000206320 3 6 -0.000044574 0.000014176 0.000043453 4 6 -0.000098159 0.000013311 0.000094695 5 1 0.000002795 0.000006060 -0.000000155 6 1 -0.000022862 -0.000003862 0.000021745 7 6 -0.000073981 0.000014700 0.000078444 8 6 -0.000111866 0.000010202 0.000132973 9 16 0.000593202 -0.000028145 -0.000598513 10 8 0.000408383 -0.000079993 -0.000330851 11 6 -0.000069530 0.000020338 0.000070202 12 6 -0.000082828 0.000010671 0.000101132 13 1 -0.000007519 0.000000749 0.000009036 14 1 -0.000003195 0.000003364 0.000003296 15 1 0.000001994 0.000000901 0.000006364 16 1 -0.000010368 -0.000000395 0.000010818 17 1 -0.000006604 0.000001949 0.000006121 18 1 -0.000020892 -0.000002164 0.000018411 19 8 -0.000090585 0.000027196 -0.000062007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598513 RMS 0.000147814 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 = 0.019903631 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.43096 # 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 0.333521 -0.392718 1.969812 2 6 0 -0.195468 0.784400 1.583617 3 6 0 -1.195945 -1.657501 0.555664 4 6 0 -0.178046 -1.650055 1.437471 5 1 0 -1.585300 -2.589245 0.143225 6 1 0 0.176301 1.730583 1.978119 7 6 0 -1.838685 -0.416613 0.087851 8 6 0 -1.305395 0.866779 0.618279 9 16 0 1.723345 0.369117 -1.187412 10 8 0 1.189598 -0.744152 -1.861687 11 6 0 -2.860452 -0.474351 -0.782550 12 6 0 -1.789771 2.064083 0.247976 13 1 0 -3.374998 0.395783 -1.162961 14 1 0 -3.250829 -1.400943 -1.177795 15 1 0 -2.600839 2.191153 -0.453766 16 1 0 -1.412745 3.001215 0.628861 17 1 0 0.295555 -2.568623 1.780444 18 1 0 1.155715 -0.448592 2.683256 19 8 0 2.808175 0.643901 -0.333223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436956 2.832053 0.000000 4 C 1.458075 2.438900 1.346758 0.000000 5 H 3.441369 3.922734 1.090802 2.130144 0.000000 6 H 2.129129 1.090461 3.922442 3.441885 5.013081 7 C 2.874165 2.525848 1.473691 2.469934 2.188058 8 C 2.469619 1.473297 2.527428 2.876881 3.499732 9 S 3.532713 3.396013 3.958250 3.818685 4.633533 10 O 3.941669 4.015595 3.516903 3.684502 3.888972 11 C 4.217063 3.779595 2.441566 3.675061 2.637394 12 C 3.675453 2.441993 3.781202 4.219879 4.658996 13 H 4.918243 4.219494 3.452234 4.600892 3.717463 14 H 4.875603 4.662226 2.700601 4.042730 2.435393 15 H 4.600063 3.451911 4.219575 4.919510 4.923405 16 H 4.045537 2.703255 4.664332 4.879820 5.614165 17 H 2.184460 3.394496 2.134198 1.088896 2.493697 18 H 1.090013 2.134284 3.393879 2.185043 4.306659 19 O 3.535881 3.565934 4.703142 4.161143 5.475660 6 7 8 9 10 6 H 0.000000 7 C 3.499104 0.000000 8 C 2.188777 1.487564 0.000000 9 S 3.777237 3.864158 3.561102 0.000000 10 O 4.679230 3.616418 3.869149 1.406733 0.000000 11 C 4.658851 1.343481 2.485790 4.678306 4.200029 12 C 2.640086 2.486340 1.343607 4.156348 4.605812 13 H 4.925424 2.141210 2.770905 5.098471 4.756387 14 H 5.613507 2.136566 3.486138 5.279735 4.540537 15 H 3.720039 2.770320 2.140425 4.749381 4.996566 16 H 2.441325 3.486497 2.137159 4.479045 5.196421 17 H 4.305399 3.471454 3.964297 4.413283 4.170506 18 H 2.491038 3.962774 3.471512 3.996614 4.554669 19 O 3.667416 4.784903 4.228059 1.407836 2.623487 11 12 13 14 15 11 C 0.000000 12 C 2.941426 0.000000 13 H 1.080094 2.699429 0.000000 14 H 1.080363 4.021681 1.801072 0.000000 15 H 2.698224 1.080009 2.079816 3.721540 0.000000 16 H 4.020882 1.079554 3.721470 5.101132 1.799957 17 H 4.573324 5.306506 5.560962 4.763558 6.003020 18 H 5.304910 4.573840 6.002809 5.935681 5.560652 19 O 5.795319 4.847249 6.243530 6.450288 5.627251 16 17 18 19 16 H 0.000000 17 H 5.938646 0.000000 18 H 4.766413 2.459568 0.000000 19 O 4.929371 4.593599 3.608782 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): 1.2842375 0.7008779 0.6853794 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 329.1880823424 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.131252236083E-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=9.54D-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 -0.000164421 -0.000008189 0.000175369 2 6 -0.000179151 0.000002516 0.000195699 3 6 -0.000032672 0.000016617 0.000032876 4 6 -0.000084579 0.000017219 0.000081779 5 1 0.000004303 0.000007326 -0.000000697 6 1 -0.000022644 -0.000004610 0.000020448 7 6 -0.000066310 0.000015883 0.000071881 8 6 -0.000104751 0.000011674 0.000125956 9 16 0.000541735 -0.000041088 -0.000542611 10 8 0.000390091 -0.000079210 -0.000309385 11 6 -0.000065534 0.000020912 0.000066964 12 6 -0.000078689 0.000012219 0.000096373 13 1 -0.000007228 0.000000315 0.000009181 14 1 -0.000002760 0.000003648 0.000003101 15 1 0.000002532 0.000000973 0.000006499 16 1 -0.000010172 -0.000000463 0.000010257 17 1 -0.000005226 0.000002680 0.000004839 18 1 -0.000020238 -0.000002169 0.000016867 19 8 -0.000094286 0.000023747 -0.000065396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542611 RMS 0.000136764 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 = 0.021368848 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 12.73416 # 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 0.324210 -0.392596 1.980128 2 6 0 -0.205740 0.784528 1.595389 3 6 0 -1.197873 -1.656458 0.557123 4 6 0 -0.182654 -1.649402 1.442003 5 1 0 -1.583807 -2.587780 0.140562 6 1 0 0.162733 1.730348 1.993777 7 6 0 -1.842519 -0.415625 0.091860 8 6 0 -1.311592 0.867439 0.625449 9 16 0 1.733453 0.367697 -1.200199 10 8 0 1.206389 -0.748038 -1.875497 11 6 0 -2.864246 -0.473108 -0.778608 12 6 0 -1.794335 2.064933 0.253637 13 1 0 -3.380533 0.396999 -1.156703 14 1 0 -3.253038 -1.399439 -1.176000 15 1 0 -2.602142 2.192419 -0.451767 16 1 0 -1.419028 3.001834 0.636797 17 1 0 0.292169 -2.567946 1.783375 18 1 0 1.143766 -0.448917 2.696513 19 8 0 2.807264 0.645971 -0.333483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832090 0.000000 4 C 1.458099 2.438867 1.346748 0.000000 5 H 3.441419 3.922761 1.090793 2.130148 0.000000 6 H 2.129120 1.090441 3.922458 3.441869 5.013087 7 C 2.874162 2.525869 1.473671 2.469867 2.188049 8 C 2.469553 1.473285 2.527381 2.876760 3.499679 9 S 3.560687 3.427759 3.972160 3.836846 4.640765 10 O 3.971199 4.048446 3.538833 3.707789 3.903119 11 C 4.217032 3.779573 2.441576 3.675012 2.637467 12 C 3.675385 2.442002 3.781087 4.219717 4.658846 13 H 4.918159 4.219420 3.452230 4.600811 3.717529 14 H 4.875612 4.662225 2.700644 4.042732 2.435533 15 H 4.599995 3.451920 4.219441 4.919337 4.923227 16 H 4.045438 2.703223 4.664219 4.879649 5.614016 17 H 2.184465 3.394455 2.134181 1.088905 2.493695 18 H 1.089978 2.134250 3.393880 2.185029 4.306655 19 O 3.549221 3.580214 4.704835 4.166617 5.473880 6 7 8 9 10 6 H 0.000000 7 C 3.499075 0.000000 8 C 2.188736 1.487567 0.000000 9 S 3.811229 3.882085 3.585392 0.000000 10 O 4.711995 3.643738 3.899323 1.406658 0.000000 11 C 4.658749 1.343482 2.485796 4.692924 4.224786 12 C 2.640104 2.486295 1.343606 4.176068 4.631453 13 H 4.925249 2.141204 2.770902 5.114255 4.782010 14 H 5.613426 2.136568 3.486140 5.290412 4.560713 15 H 3.720043 2.770280 2.140441 4.763103 5.017788 16 H 2.441319 3.486449 2.137127 4.500152 5.221683 17 H 4.305387 3.471398 3.964178 4.426851 4.187506 18 H 2.491076 3.962730 3.471438 4.024792 4.582212 19 O 3.685859 4.788359 4.234805 1.407729 2.623713 11 12 13 14 15 11 C 0.000000 12 C 2.941410 0.000000 13 H 1.080090 2.699460 0.000000 14 H 1.080356 4.021636 1.801060 0.000000 15 H 2.698251 1.079999 2.079991 3.721509 0.000000 16 H 4.020852 1.079560 3.721465 5.101081 1.799967 17 H 4.573298 5.306332 5.560908 4.763592 6.002830 18 H 5.304830 4.573787 6.002677 5.935634 5.560589 19 O 5.797974 4.851070 6.247279 6.451418 5.627358 16 17 18 19 16 H 0.000000 17 H 5.938457 0.000000 18 H 4.766343 2.459537 0.000000 19 O 4.934883 4.597396 3.625862 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): 1.2797550 0.6961575 0.6804967 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 328.8136535246 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000449 0.000072 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) = -0.131928430583E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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 -0.000153244 -0.000006843 0.000161553 2 6 -0.000169396 0.000003875 0.000184151 3 6 -0.000022597 0.000018801 0.000023697 4 6 -0.000072036 0.000020765 0.000069836 5 1 0.000005540 0.000008576 -0.000001013 6 1 -0.000022252 -0.000005406 0.000018969 7 6 -0.000059354 0.000016744 0.000065717 8 6 -0.000097720 0.000012795 0.000118722 9 16 0.000489846 -0.000053764 -0.000488043 10 8 0.000373498 -0.000076666 -0.000288444 11 6 -0.000061801 0.000021313 0.000063719 12 6 -0.000074787 0.000013557 0.000091697 13 1 -0.000006846 -0.000000184 0.000009271 14 1 -0.000002393 0.000003920 0.000002940 15 1 0.000002926 0.000001044 0.000006653 16 1 -0.000009948 -0.000000556 0.000009670 17 1 -0.000004016 0.000003423 0.000003685 18 1 -0.000019460 -0.000002200 0.000015231 19 8 -0.000095960 0.000020808 -0.000068011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489846 RMS 0.000125973 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 = 0.022925376 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.03737 # 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 0.314934 -0.392338 1.990397 2 6 0 -0.216176 0.784769 1.607317 3 6 0 -1.199355 -1.655218 0.558142 4 6 0 -0.186866 -1.648560 1.446133 5 1 0 -1.581593 -2.586075 0.137180 6 1 0 0.148732 1.730194 2.009853 7 6 0 -1.846251 -0.414491 0.095786 8 6 0 -1.317855 0.868234 0.632701 9 16 0 1.743221 0.365953 -1.212618 10 8 0 1.223654 -0.752250 -1.889511 11 6 0 -2.868097 -0.471755 -0.774556 12 6 0 -1.799010 2.065918 0.259454 13 1 0 -3.386394 0.398285 -1.150038 14 1 0 -3.255185 -1.397816 -1.174216 15 1 0 -2.603467 2.193832 -0.449675 16 1 0 -1.425539 3.002578 0.645008 17 1 0 0.289409 -2.567044 1.785669 18 1 0 1.131753 -0.449121 2.709814 19 8 0 2.806101 0.648067 -0.333914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437066 2.832127 0.000000 4 C 1.458122 2.438837 1.346739 0.000000 5 H 3.441469 3.922786 1.090784 2.130154 0.000000 6 H 2.129117 1.090423 3.922476 3.441857 5.013094 7 C 2.874154 2.525884 1.473652 2.469802 2.188044 8 C 2.469489 1.473275 2.527332 2.876640 3.499621 9 S 3.588080 3.459288 3.984906 3.853888 4.646592 10 O 4.001125 4.082075 3.560524 3.730879 3.916606 11 C 4.216985 3.779532 2.441592 3.674960 2.637557 12 C 3.675316 2.442016 3.780959 4.219545 4.658676 13 H 4.918053 4.219320 3.452230 4.600723 3.717612 14 H 4.875604 4.662208 2.700696 4.042733 2.435699 15 H 4.599923 3.451932 4.219290 4.919149 4.923021 16 H 4.045340 2.703198 4.664094 4.879467 5.613848 17 H 2.184470 3.394417 2.134166 1.088915 2.493697 18 H 1.089944 2.134220 3.393881 2.185017 4.306654 19 O 3.562412 3.594609 4.705801 4.171440 5.471148 6 7 8 9 10 6 H 0.000000 7 C 3.499040 0.000000 8 C 2.188698 1.487569 0.000000 9 S 3.845500 3.899400 3.609387 0.000000 10 O 4.745843 3.671485 3.930240 1.406596 0.000000 11 C 4.658624 1.343483 2.485799 4.707219 4.250203 12 C 2.640134 2.486252 1.343604 4.195746 4.657963 13 H 4.925040 2.141197 2.770896 5.130099 4.808647 14 H 5.613323 2.136570 3.486141 5.300606 4.581310 15 H 3.720060 2.770244 2.140456 4.776706 5.039780 16 H 2.441331 3.486403 2.137095 4.521461 5.247928 17 H 4.305380 3.471344 3.964058 4.439118 4.203955 18 H 2.491122 3.962682 3.471369 4.052618 4.610220 19 O 3.704841 4.791455 4.241441 1.407630 2.623911 11 12 13 14 15 11 C 0.000000 12 C 2.941413 0.000000 13 H 1.080086 2.699529 0.000000 14 H 1.080349 4.021606 1.801049 0.000000 15 H 2.698320 1.079990 2.080258 3.721509 0.000000 16 H 4.020837 1.079567 3.721490 5.101044 1.799977 17 H 4.573274 5.306144 5.560852 4.763629 6.002619 18 H 5.304729 4.573736 6.002517 5.935566 5.560526 19 O 5.800404 4.854836 6.251035 6.452204 5.627274 16 17 18 19 16 H 0.000000 17 H 5.938253 0.000000 18 H 4.766277 2.459509 0.000000 19 O 4.940525 4.600360 3.643013 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): 1.2754479 0.6915237 0.6756871 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 328.4453345920 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.132554881237E-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=1.93D-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=8.15D-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 -0.000141906 -0.000005739 0.000147289 2 6 -0.000159018 0.000004873 0.000171977 3 6 -0.000014199 0.000020744 0.000015742 4 6 -0.000060485 0.000023947 0.000058847 5 1 0.000006525 0.000009786 -0.000001148 6 1 -0.000021710 -0.000006229 0.000017359 7 6 -0.000053064 0.000017297 0.000059921 8 6 -0.000090860 0.000013587 0.000111367 9 16 0.000438078 -0.000066293 -0.000435809 10 8 0.000358351 -0.000072268 -0.000267527 11 6 -0.000058293 0.000021554 0.000060465 12 6 -0.000071117 0.000014681 0.000087116 13 1 -0.000006390 -0.000000743 0.000009321 14 1 -0.000002081 0.000004180 0.000002801 15 1 0.000003181 0.000001114 0.000006795 16 1 -0.000009708 -0.000000669 0.000009073 17 1 -0.000002959 0.000004173 0.000002646 18 1 -0.000018568 -0.000002247 0.000013545 19 8 -0.000095777 0.000018251 -0.000069779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438078 RMS 0.000115545 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 = 0.024624719 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34057 # 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 0.305730 -0.391942 2.000561 2 6 0 -0.226744 0.785122 1.619348 3 6 0 -1.200413 -1.653772 0.558732 4 6 0 -0.190674 -1.647520 1.449840 5 1 0 -1.578705 -2.584118 0.133123 6 1 0 0.134352 1.730114 2.026274 7 6 0 -1.849894 -0.413205 0.099634 8 6 0 -1.324185 0.869166 0.640025 9 16 0 1.752601 0.363872 -1.224611 10 8 0 1.241466 -0.756789 -1.903751 11 6 0 -2.872020 -0.470288 -0.770391 12 6 0 -1.803818 2.067042 0.265444 13 1 0 -3.392589 0.399639 -1.142971 14 1 0 -3.257294 -1.396069 -1.172428 15 1 0 -2.604865 2.195397 -0.447441 16 1 0 -1.432291 3.003451 0.653501 17 1 0 0.287278 -2.565907 1.787307 18 1 0 1.119741 -0.449207 2.723067 19 8 0 2.804710 0.650199 -0.334529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437119 2.832162 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 H 3.441520 3.922811 1.090776 2.130162 0.000000 6 H 2.129120 1.090407 3.922494 3.441850 5.013101 7 C 2.874141 2.525893 1.473635 2.469737 2.188042 8 C 2.469428 1.473266 2.527280 2.876519 3.499558 9 S 3.614751 3.490467 3.996435 3.869716 4.650988 10 O 4.031423 4.116475 3.582063 3.753798 3.929549 11 C 4.216919 3.779470 2.441612 3.674904 2.637665 12 C 3.675245 2.442035 3.780816 4.219360 4.658484 13 H 4.917921 4.219191 3.452234 4.600629 3.717713 14 H 4.875579 4.662171 2.700756 4.042731 2.435895 15 H 4.599848 3.451949 4.219120 4.918944 4.922786 16 H 4.045242 2.703181 4.663955 4.879273 5.613658 17 H 2.184478 3.394382 2.134154 1.088925 2.493702 18 H 1.089912 2.134194 3.393882 2.185005 4.306654 19 O 3.575417 3.609093 4.706082 4.175621 5.467526 6 7 8 9 10 6 H 0.000000 7 C 3.498998 0.000000 8 C 2.188663 1.487572 0.000000 9 S 3.879896 3.916049 3.633015 0.000000 10 O 4.780741 3.699744 3.961956 1.406546 0.000000 11 C 4.658473 1.343482 2.485800 4.721150 4.276372 12 C 2.640179 2.486211 1.343601 4.215349 4.685423 13 H 4.924793 2.141189 2.770888 5.145961 4.836380 14 H 5.613197 2.136572 3.486142 5.310289 4.602429 15 H 3.720089 2.770213 2.140470 4.790197 5.062658 16 H 2.441365 3.486359 2.137063 4.542930 5.275217 17 H 4.305379 3.471292 3.963938 4.449992 4.219869 18 H 2.491175 3.962629 3.471303 4.079922 4.638628 19 O 3.724300 4.794232 4.247997 1.407538 2.624082 11 12 13 14 15 11 C 0.000000 12 C 2.941437 0.000000 13 H 1.080083 2.699640 0.000000 14 H 1.080343 4.021593 1.801038 0.000000 15 H 2.698434 1.079980 2.080629 3.721545 0.000000 16 H 4.020839 1.079575 3.721547 5.101022 1.799987 17 H 4.573249 5.305937 5.560792 4.763670 6.002384 18 H 5.304606 4.573687 6.002325 5.935475 5.560463 19 O 5.802649 4.858594 6.254828 6.452688 5.627068 16 17 18 19 16 H 0.000000 17 H 5.938029 0.000000 18 H 4.766217 2.459484 0.000000 19 O 4.946329 4.602498 3.660151 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): 1.2713360 0.6869740 0.6709542 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 328.0832601776 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000443 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) = -0.133133303453E-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= 29 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 -0.000130574 -0.000004818 0.000132835 2 6 -0.000148238 0.000005518 0.000159471 3 6 -0.000007325 0.000022459 0.000008855 4 6 -0.000049868 0.000026771 0.000048767 5 1 0.000007272 0.000010936 -0.000001135 6 1 -0.000021035 -0.000007074 0.000015664 7 6 -0.000047406 0.000017565 0.000054483 8 6 -0.000084217 0.000014060 0.000103987 9 16 0.000387058 -0.000078814 -0.000386849 10 8 0.000344424 -0.000065965 -0.000246263 11 6 -0.000054984 0.000021645 0.000057214 12 6 -0.000067709 0.000015617 0.000082670 13 1 -0.000005853 -0.000001353 0.000009326 14 1 -0.000001827 0.000004426 0.000002684 15 1 0.000003297 0.000001184 0.000006923 16 1 -0.000009446 -0.000000801 0.000008464 17 1 -0.000002053 0.000004931 0.000001715 18 1 -0.000017574 -0.000002306 0.000011852 19 8 -0.000093943 0.000016018 -0.000070660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387058 RMS 0.000105596 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 = 0.026549891 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.64376 # 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 0.296639 -0.391409 2.010557 2 6 0 -0.237413 0.785587 1.631433 3 6 0 -1.201068 -1.652112 0.558901 4 6 0 -0.194070 -1.646278 1.453098 5 1 0 -1.575194 -2.581897 0.128429 6 1 0 0.119646 1.730104 2.042963 7 6 0 -1.853463 -0.411765 0.103404 8 6 0 -1.330587 0.870239 0.647411 9 16 0 1.761547 0.361439 -1.236123 10 8 0 1.259888 -0.761658 -1.918219 11 6 0 -2.876029 -0.468705 -0.766110 12 6 0 -1.808784 2.068306 0.271625 13 1 0 -3.399123 0.401062 -1.135507 14 1 0 -3.259389 -1.394194 -1.170626 15 1 0 -2.606390 2.197118 -0.445012 16 1 0 -1.439300 3.004452 0.662285 17 1 0 0.285785 -2.564528 1.788265 18 1 0 1.107800 -0.449177 2.736175 19 8 0 2.803116 0.652376 -0.335338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437171 2.832196 0.000000 4 C 1.458167 2.438780 1.346725 0.000000 5 H 3.441570 3.922834 1.090769 2.130172 0.000000 6 H 2.129129 1.090394 3.922513 3.441847 5.013110 7 C 2.874123 2.525894 1.473620 2.469672 2.188043 8 C 2.469370 1.473260 2.527224 2.876397 3.499488 9 S 3.640558 3.521167 4.006693 3.884234 4.653931 10 O 4.062046 4.151615 3.603517 3.776549 3.942046 11 C 4.216832 3.779386 2.441639 3.674842 2.637793 12 C 3.675172 2.442060 3.780656 4.219160 4.658268 13 H 4.917762 4.219031 3.452243 4.600525 3.717834 14 H 4.875534 4.662115 2.700827 4.042728 2.436122 15 H 4.599768 3.451971 4.218927 4.918719 4.922518 16 H 4.045144 2.703173 4.663800 4.879064 5.613445 17 H 2.184486 3.394348 2.134144 1.088936 2.493712 18 H 1.089881 2.134173 3.393883 2.184995 4.306656 19 O 3.588194 3.623638 4.705722 4.179167 5.463077 6 7 8 9 10 6 H 0.000000 7 C 3.498949 0.000000 8 C 2.188631 1.487574 0.000000 9 S 3.914267 3.931981 3.656209 0.000000 10 O 4.816637 3.728584 3.994509 1.406508 0.000000 11 C 4.658295 1.343480 2.485800 4.734677 4.303369 12 C 2.640239 2.486171 1.343597 4.234851 4.713901 13 H 4.924505 2.141180 2.770878 5.161803 4.865278 14 H 5.613044 2.136574 3.486142 5.319430 4.624160 15 H 3.720134 2.770186 2.140484 4.803587 5.086531 16 H 2.441423 3.486318 2.137032 4.564525 5.303603 17 H 4.305384 3.471243 3.963815 4.459381 4.235237 18 H 2.491236 3.962569 3.471242 4.106535 4.667350 19 O 3.744172 4.796730 4.254499 1.407453 2.624225 11 12 13 14 15 11 C 0.000000 12 C 2.941484 0.000000 13 H 1.080081 2.699796 0.000000 14 H 1.080337 4.021598 1.801028 0.000000 15 H 2.698596 1.079971 2.081111 3.721618 0.000000 16 H 4.020860 1.079584 3.721639 5.101016 1.799998 17 H 4.573223 5.305711 5.560729 4.763714 6.002122 18 H 5.304458 4.573641 6.002097 5.935359 5.560399 19 O 5.804746 4.862395 6.258689 6.452915 5.626812 16 17 18 19 16 H 0.000000 17 H 5.937784 0.000000 18 H 4.766161 2.459461 0.000000 19 O 4.952333 4.603815 3.677188 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): 1.2674401 0.6825071 0.6663018 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 327.7276857525 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.chk" B after Tr= -0.000440 0.000111 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) = -0.133665754154E-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=1.91D-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 -0.000119412 -0.000004027 0.000118437 2 6 -0.000137221 0.000005823 0.000146906 3 6 -0.000001829 0.000023963 0.000002887 4 6 -0.000040179 0.000029235 0.000039624 5 1 0.000007809 0.000012010 -0.000001021 6 1 -0.000020253 -0.000007922 0.000013929 7 6 -0.000042336 0.000017566 0.000049386 8 6 -0.000077880 0.000014235 0.000096678 9 16 0.000337540 -0.000091438 -0.000342025 10 8 0.000331456 -0.000057707 -0.000224356 11 6 -0.000051855 0.000021602 0.000053980 12 6 -0.000064554 0.000016359 0.000078388 13 1 -0.000005256 -0.000002012 0.000009303 14 1 -0.000001610 0.000004657 0.000002579 15 1 0.000003287 0.000001257 0.000007001 16 1 -0.000009183 -0.000000952 0.000007873 17 1 -0.000001288 0.000005693 0.000000878 18 1 -0.000016497 -0.000002366 0.000010197 19 8 -0.000090740 0.000014024 -0.000070646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342025 RMS 0.000096250 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 = 0.028858828 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94695 # 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 0.287705 -0.390736 2.020322 2 6 0 -0.248147 0.786162 1.643521 3 6 0 -1.201337 -1.650230 0.558651 4 6 0 -0.197044 -1.644825 1.455877 5 1 0 -1.571106 -2.579399 0.123133 6 1 0 0.104668 1.730158 2.059847 7 6 0 -1.856970 -0.410165 0.107095 8 6 0 -1.337063 0.871453 0.654849 9 16 0 1.770023 0.358641 -1.247108 10 8 0 1.278961 -0.766857 -1.932894 11 6 0 -2.880138 -0.467003 -0.761713 12 6 0 -1.813937 2.069712 0.278017 13 1 0 -3.406001 0.402552 -1.127653 14 1 0 -3.261489 -1.392188 -1.168803 15 1 0 -2.608100 2.198998 -0.442337 16 1 0 -1.446588 3.005581 0.671374 17 1 0 0.284939 -2.562895 1.788514 18 1 0 1.096001 -0.449032 2.749042 19 8 0 2.801344 0.654604 -0.336347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832229 0.000000 4 C 1.458190 2.438754 1.346718 0.000000 5 H 3.441620 3.922857 1.090761 2.130184 0.000000 6 H 2.129144 1.090383 3.922533 3.441848 5.013119 7 C 2.874099 2.525889 1.473607 2.469606 2.188048 8 C 2.469312 1.473256 2.527164 2.876272 3.499411 9 S 3.665369 3.551270 4.015633 3.897353 4.655403 10 O 4.092918 4.187442 3.624917 3.799104 3.954167 11 C 4.216724 3.779279 2.441671 3.674774 2.637941 12 C 3.675096 2.442089 3.780477 4.218944 4.658025 13 H 4.917572 4.218839 3.452257 4.600412 3.717975 14 H 4.875468 4.662038 2.700908 4.042721 2.436383 15 H 4.599683 3.451997 4.218710 4.918473 4.922214 16 H 4.045046 2.703174 4.663628 4.878840 5.613206 17 H 2.184495 3.394317 2.134136 1.088948 2.493726 18 H 1.089851 2.134155 3.393885 2.184985 4.306661 19 O 3.600695 3.638211 4.704757 4.182077 5.457858 6 7 8 9 10 6 H 0.000000 7 C 3.498892 0.000000 8 C 2.188603 1.487576 0.000000 9 S 3.948470 3.947151 3.678912 0.000000 10 O 4.853456 3.758038 4.027909 1.406482 0.000000 11 C 4.658088 1.343477 2.485798 4.747767 4.331245 12 C 2.640315 2.486133 1.343591 4.254237 4.743445 13 H 4.924175 2.141170 2.770864 5.177588 4.895385 14 H 5.612863 2.136576 3.486142 5.328005 4.646564 15 H 3.720194 2.770163 2.140497 4.816900 5.111487 16 H 2.441508 3.486279 2.137001 4.586223 5.333115 17 H 4.305394 3.471194 3.963689 4.467197 4.250025 18 H 2.491304 3.962503 3.471185 4.132294 4.696277 19 O 3.764389 4.798986 4.260974 1.407375 2.624341 11 12 13 14 15 11 C 0.000000 12 C 2.941555 0.000000 13 H 1.080079 2.700000 0.000000 14 H 1.080332 4.021622 1.801018 0.000000 15 H 2.698808 1.079962 2.081712 3.721731 0.000000 16 H 4.020901 1.079595 3.721768 5.101027 1.800010 17 H 4.573197 5.305462 5.560660 4.763762 6.001832 18 H 5.304282 4.573596 6.001832 5.935214 5.560335 19 O 5.806735 4.866292 6.262654 6.452928 5.626586 16 17 18 19 16 H 0.000000 17 H 5.937517 0.000000 18 H 4.766111 2.459442 0.000000 19 O 4.958581 4.604305 3.694026 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): 1.2637817 0.6781229 0.6617345 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 327.3790030029 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.134154599793E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-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=8.15D-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 -0.000108578 -0.000003312 0.000104312 2 6 -0.000126171 0.000005788 0.000134542 3 6 0.000002414 0.000025278 -0.000002274 4 6 -0.000031370 0.000031348 0.000031380 5 1 0.000008147 0.000012997 -0.000000828 6 1 -0.000019386 -0.000008763 0.000012202 7 6 -0.000037810 0.000017307 0.000044631 8 6 -0.000071886 0.000014128 0.000089531 9 16 0.000290344 -0.000104228 -0.000301931 10 8 0.000319171 -0.000047551 -0.000201645 11 6 -0.000048876 0.000021435 0.000050779 12 6 -0.000061675 0.000016919 0.000074311 13 1 -0.000004599 -0.000002713 0.000009257 14 1 -0.000001431 0.000004877 0.000002481 15 1 0.000003151 0.000001333 0.000007037 16 1 -0.000008913 -0.000001122 0.000007291 17 1 -0.000000660 0.000006461 0.000000132 18 1 -0.000015352 -0.000002421 0.000008611 19 8 -0.000086520 0.000012241 -0.000069819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319171 RMS 0.000087624 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 = 0.031804126 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25014 # 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 0.278972 -0.389921 2.029790 2 6 0 -0.258912 0.786846 1.655558 3 6 0 -1.201240 -1.648119 0.557984 4 6 0 -0.199582 -1.643155 1.458148 5 1 0 -1.566486 -2.576615 0.117264 6 1 0 0.089475 1.730270 2.076853 7 6 0 -1.860429 -0.408404 0.110704 8 6 0 -1.343617 0.872808 0.662330 9 16 0 1.778000 0.355467 -1.257532 10 8 0 1.298706 -0.772382 -1.947734 11 6 0 -2.884357 -0.465183 -0.757204 12 6 0 -1.819309 2.071260 0.284640 13 1 0 -3.413227 0.404106 -1.119420 14 1 0 -3.263612 -1.390048 -1.166957 15 1 0 -2.610057 2.201037 -0.439358 16 1 0 -1.454180 3.006836 0.680783 17 1 0 0.284751 -2.561000 1.788023 18 1 0 1.084423 -0.448771 2.761567 19 8 0 2.799418 0.656889 -0.337556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832261 0.000000 4 C 1.458212 2.438729 1.346713 0.000000 5 H 3.441671 3.922878 1.090755 2.130198 0.000000 6 H 2.129164 1.090373 3.922553 3.441853 5.013129 7 C 2.874068 2.525876 1.473595 2.469540 2.188056 8 C 2.469256 1.473253 2.527099 2.876145 3.499327 9 S 3.689061 3.580669 4.023223 3.908995 4.655401 10 O 4.123934 4.223870 3.646268 3.821406 3.965955 11 C 4.216592 3.779148 2.441709 3.674700 2.638110 12 C 3.675016 2.442124 3.780278 4.218710 4.657755 13 H 4.917351 4.218613 3.452275 4.600288 3.718137 14 H 4.875381 4.661939 2.701000 4.042711 2.436678 15 H 4.599592 3.452027 4.218467 4.918204 4.921873 16 H 4.044947 2.703185 4.663439 4.878599 5.612940 17 H 2.184506 3.394287 2.134131 1.088960 2.493744 18 H 1.089822 2.134140 3.393886 2.184977 4.306667 19 O 3.612864 3.652777 4.703224 4.184347 5.451929 6 7 8 9 10 6 H 0.000000 7 C 3.498827 0.000000 8 C 2.188578 1.487578 0.000000 9 S 3.982377 3.961532 3.701082 0.000000 10 O 4.891095 3.788111 4.062137 1.406466 0.000000 11 C 4.657851 1.343472 2.485795 4.760396 4.360018 12 C 2.640408 2.486096 1.343585 4.273508 4.774077 13 H 4.923799 2.141159 2.770849 5.193292 4.926717 14 H 5.612654 2.136578 3.486142 5.335999 4.669676 15 H 3.720271 2.770143 2.140510 4.830174 5.137592 16 H 2.441619 3.486243 2.136970 4.608016 5.363765 17 H 4.305410 3.471147 3.963559 4.473363 4.264170 18 H 2.491380 3.962430 3.471130 4.157042 4.725268 19 O 3.784880 4.801037 4.267451 1.407304 2.624428 11 12 13 14 15 11 C 0.000000 12 C 2.941651 0.000000 13 H 1.080077 2.700253 0.000000 14 H 1.080327 4.021666 1.801009 0.000000 15 H 2.699073 1.079953 2.082434 3.721885 0.000000 16 H 4.020961 1.079607 3.721935 5.101056 1.800022 17 H 4.573169 5.305191 5.560586 4.763812 6.001511 18 H 5.304077 4.573552 6.001526 5.935040 5.560269 19 O 5.808653 4.870340 6.266751 6.452766 5.626471 16 17 18 19 16 H 0.000000 17 H 5.937226 0.000000 18 H 4.766066 2.459425 0.000000 19 O 4.965115 4.603960 3.710560 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): 1.2603828 0.6738219 0.6572561 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 327.0377089919 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\endo\Site A Endo IRC calc TS PM6 ex 3 jjr115.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) = -0.134602435309E-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=1.78D-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=1.52D-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 -0.000098214 -0.000002621 0.000090665 2 6 -0.000115212 0.000005418 0.000122576 3 6 0.000005545 0.000026416 -0.000006738 4 6 -0.000023440 0.000033111 0.000024047 5 1 0.000008311 0.000013882 -0.000000591 6 1 -0.000018449 -0.000009583 0.000010514 7 6 -0.000033786 0.000016816 0.000040202 8 6 -0.000066298 0.000013767 0.000082611 9 16 0.000246290 -0.000117047 -0.000266858 10 8 0.000307249 -0.000035726 -0.000178145 11 6 -0.000046038 0.000021155 0.000047631 12 6 -0.000059060 0.000017294 0.000070470 13 1 -0.000003892 -0.000003450 0.000009193 14 1 -0.000001280 0.000005084 0.000002389 15 1 0.000002897 0.000001411 0.000007013 16 1 -0.000008648 -0.000001312 0.000006738 17 1 -0.000000168 0.000007232 -0.000000531 18 1 -0.000014158 -0.000002462 0.000007130 19 8 -0.000081648 0.000010616 -0.000068313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307249 RMS 0.000079815 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 = 0.035692298 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 14.55332 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 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 -14.55332 2 -0.01986 -14.25014 3 -0.01981 -13.94695 4 -0.01975 -13.64376 5 -0.01970 -13.34057 6 -0.01963 -13.03737 7 -0.01957 -12.73416 8 -0.01949 -12.43096 9 -0.01942 -12.12776 10 -0.01933 -11.82455 11 -0.01924 -11.52135 12 -0.01915 -11.21815 13 -0.01905 -10.91495 14 -0.01894 -10.61175 15 -0.01883 -10.30855 16 -0.01871 -10.00536 17 -0.01858 -9.70216 18 -0.01844 -9.39896 19 -0.01829 -9.09576 20 -0.01812 -8.79255 21 -0.01795 -8.48934 22 -0.01775 -8.18613 23 -0.01754 -7.88292 24 -0.01732 -7.57970 25 -0.01707 -7.27649 26 -0.01680 -6.97329 27 -0.01650 -6.67008 28 -0.01618 -6.36689 29 -0.01582 -6.06369 30 -0.01544 -5.76050 31 -0.01501 -5.45732 32 -0.01455 -5.15413 33 -0.01404 -4.85094 34 -0.01349 -4.54775 35 -0.01288 -4.24455 36 -0.01222 -3.94134 37 -0.01150 -3.63813 38 -0.01071 -3.33492 39 -0.00985 -3.03170 40 -0.00891 -2.72848 41 -0.00791 -2.42526 42 -0.00683 -2.12205 43 -0.00569 -1.81885 44 -0.00451 -1.51567 45 -0.00330 -1.21249 46 -0.00213 -0.90934 47 -0.00109 -0.60621 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30317 51 -0.00176 0.60632 52 -0.00421 0.90950 53 -0.00771 1.21269 54 -0.01202 1.51588 55 -0.01678 1.81905 56 -0.02156 2.12216 57 -0.02596 2.42510 58 -0.02969 2.72766 59 -0.03265 3.02975 60 -0.03490 3.33177 61 -0.03654 3.63350 62 -0.03770 3.93468 63 -0.03853 4.23629 64 -0.03913 4.53834 65 -0.03957 4.84020 66 -0.03989 5.14187 67 -0.04011 5.44375 68 -0.04028 5.74605 69 -0.04040 6.04873 70 -0.04048 6.35134 71 -0.04052 6.65031 -------------------------------------------------------------------------- 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 0.278972 -0.389921 2.029790 2 6 0 -0.258912 0.786846 1.655558 3 6 0 -1.201240 -1.648119 0.557984 4 6 0 -0.199582 -1.643155 1.458148 5 1 0 -1.566486 -2.576615 0.117264 6 1 0 0.089475 1.730270 2.076853 7 6 0 -1.860429 -0.408404 0.110704 8 6 0 -1.343617 0.872808 0.662330 9 16 0 1.778000 0.355467 -1.257532 10 8 0 1.298706 -0.772382 -1.947734 11 6 0 -2.884357 -0.465183 -0.757204 12 6 0 -1.819309 2.071260 0.284640 13 1 0 -3.413227 0.404106 -1.119420 14 1 0 -3.263612 -1.390048 -1.166957 15 1 0 -2.610057 2.201037 -0.439358 16 1 0 -1.454180 3.006836 0.680783 17 1 0 0.284751 -2.561000 1.788023 18 1 0 1.084423 -0.448771 2.761567 19 8 0 2.799418 0.656889 -0.337556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832261 0.000000 4 C 1.458212 2.438729 1.346713 0.000000 5 H 3.441671 3.922878 1.090755 2.130198 0.000000 6 H 2.129164 1.090373 3.922553 3.441853 5.013129 7 C 2.874068 2.525876 1.473595 2.469540 2.188056 8 C 2.469256 1.473253 2.527099 2.876145 3.499327 9 S 3.689061 3.580669 4.023223 3.908995 4.655401 10 O 4.123934 4.223870 3.646268 3.821406 3.965955 11 C 4.216592 3.779148 2.441709 3.674700 2.638110 12 C 3.675016 2.442124 3.780278 4.218710 4.657755 13 H 4.917351 4.218613 3.452275 4.600288 3.718137 14 H 4.875381 4.661939 2.701000 4.042711 2.436678 15 H 4.599592 3.452027 4.218467 4.918204 4.921873 16 H 4.044947 2.703185 4.663439 4.878599 5.612940 17 H 2.184506 3.394287 2.134131 1.088960 2.493744 18 H 1.089822 2.134140 3.393886 2.184977 4.306667 19 O 3.612864 3.652777 4.703224 4.184347 5.451929 6 7 8 9 10 6 H 0.000000 7 C 3.498827 0.000000 8 C 2.188578 1.487578 0.000000 9 S 3.982377 3.961532 3.701082 0.000000 10 O 4.891095 3.788111 4.062137 1.406466 0.000000 11 C 4.657851 1.343472 2.485795 4.760396 4.360018 12 C 2.640408 2.486096 1.343585 4.273508 4.774077 13 H 4.923799 2.141159 2.770849 5.193292 4.926717 14 H 5.612654 2.136578 3.486142 5.335999 4.669676 15 H 3.720271 2.770143 2.140510 4.830174 5.137592 16 H 2.441619 3.486243 2.136970 4.608016 5.363765 17 H 4.305410 3.471147 3.963559 4.473363 4.264170 18 H 2.491380 3.962430 3.471130 4.157042 4.725268 19 O 3.784880 4.801037 4.267451 1.407304 2.624428 11 12 13 14 15 11 C 0.000000 12 C 2.941651 0.000000 13 H 1.080077 2.700253 0.000000 14 H 1.080327 4.021666 1.801009 0.000000 15 H 2.699073 1.079953 2.082434 3.721885 0.000000 16 H 4.020961 1.079607 3.721935 5.101056 1.800022 17 H 4.573169 5.305191 5.560586 4.763812 6.001511 18 H 5.304077 4.573552 6.001526 5.935040 5.560269 19 O 5.808653 4.870340 6.266751 6.452766 5.626471 16 17 18 19 16 H 0.000000 17 H 5.937226 0.000000 18 H 4.766066 2.459425 0.000000 19 O 4.965115 4.603960 3.710560 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): 1.2603828 0.6738219 0.6572561 ********************************************************************** 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 -0.50759 -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 -- -0.02936 -0.01482 0.01537 0.03740 0.03805 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 0.23795 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 0.00693 0.00204 0.33218 0.37223 -0.17147 2 1PX 0.00008 0.00101 -0.09144 -0.03973 0.01563 3 1PY 0.00087 0.00148 0.01928 -0.03686 -0.14314 4 1PZ -0.00361 -0.00036 -0.08296 -0.04129 0.00113 5 2 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 6 1PX 0.00165 0.00188 -0.04184 0.10039 0.02526 7 1PY -0.00223 0.00015 -0.09910 -0.14041 -0.01923 8 1PZ -0.00249 -0.00013 -0.05013 0.07808 0.02462 9 3 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 10 1PX 0.00187 -0.00047 0.03544 0.13769 -0.02856 11 1PY 0.00173 -0.00090 0.10380 -0.04087 0.02274 12 1PZ 0.00027 0.00070 0.04342 0.11852 -0.02104 13 4 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 14 1PX 0.00053 0.00077 -0.06143 -0.00039 -0.09576 15 1PY 0.00246 0.00022 0.09914 0.06867 -0.05845 16 1PZ -0.00161 0.00124 -0.04483 0.00678 -0.09172 17 5 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 18 6 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 19 7 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 20 1PX 0.00212 -0.00080 0.04963 0.11770 -0.07126 21 1PY 0.00019 0.00026 0.01427 -0.10814 -0.17648 22 1PZ 0.00053 0.00062 0.04399 0.09266 -0.07549 23 8 C 1S 0.00467 -0.00118 0.39662 -0.30005 -0.30264 24 1PX 0.00232 0.00078 0.01891 0.12523 -0.07421 25 1PY -0.00134 0.00104 -0.06324 -0.08137 -0.17603 26 1PZ -0.00016 0.00120 0.01039 0.10985 -0.07622 27 9 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 28 1PX 0.10951 0.28310 -0.00756 -0.00229 0.00481 29 1PY -0.17140 0.26814 0.00274 -0.00185 -0.00056 30 1PZ 0.04502 0.30354 0.00668 0.00211 -0.00137 31 1D 0 0.00117 0.01814 0.00015 0.00008 -0.00011 32 1D+1 0.08015 0.03573 -0.00150 -0.00074 0.00067 33 1D-1 0.06868 -0.02882 -0.00139 -0.00046 -0.00007 34 1D+2 -0.00222 0.05795 0.00027 -0.00029 0.00042 35 1D-2 0.05620 -0.01293 -0.00091 -0.00027 0.00020 36 10 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 37 1PX 0.10937 -0.04760 -0.00381 -0.00064 0.00008 38 1PY 0.19124 -0.15297 -0.00329 -0.00102 -0.00083 39 1PZ 0.13993 -0.07880 -0.00004 0.00078 -0.00017 40 11 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 41 1PX 0.00077 -0.00105 0.08187 -0.07373 0.07965 42 1PY 0.00006 -0.00002 0.00971 -0.04143 -0.04783 43 1PZ 0.00038 -0.00049 0.06996 -0.06494 0.06304 44 12 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 45 1PX 0.00081 0.00015 0.03608 -0.01262 -0.06913 46 1PY -0.00094 0.00051 -0.09951 0.10737 0.06286 47 1PZ 0.00014 0.00029 0.02735 -0.00636 -0.05985 48 13 H 1S 0.00026 -0.00071 0.06894 -0.14853 0.09364 49 14 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 50 15 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 51 16 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 52 17 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 53 18 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 54 19 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 55 1PX 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-0.18507 0.09309 -0.24115 0.00066 0.00003 18 6 H 1S -0.18579 0.09414 0.24334 0.00203 0.00086 19 7 C 1S -0.09894 -0.02677 0.21168 0.00015 -0.00052 20 1PX 0.12213 -0.02323 -0.13604 0.02369 0.01170 21 1PY 0.00904 0.30761 0.01170 0.00348 0.00069 22 1PZ 0.10905 0.00389 -0.10253 -0.02662 -0.00684 23 8 C 1S -0.09830 -0.02405 -0.20859 -0.00381 -0.00134 24 1PX 0.06171 -0.20341 0.06413 0.02840 0.01179 25 1PY -0.14875 -0.13477 -0.14956 -0.00150 -0.00162 26 1PZ 0.04414 -0.19014 0.06467 -0.03203 -0.01454 27 9 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 28 1PX -0.00373 0.00159 0.00121 -0.38137 -0.29559 29 1PY -0.00159 0.00025 0.00258 -0.12057 0.45042 30 1PZ 0.00349 -0.00120 -0.00210 0.46234 -0.12937 31 1D 0 -0.00022 0.00017 0.00004 0.01332 0.02689 32 1D+1 -0.00015 0.00005 0.00006 0.01328 0.04220 33 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06601 34 1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01770 35 1D-2 0.00027 -0.00007 0.00023 0.01833 0.08493 36 10 O 1S 0.00047 -0.00026 0.00135 0.00079 0.08479 37 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-0.10866 0.55306 57 1PZ 0.00213 -0.00031 -0.00219 0.41975 0.03235 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 1 1 C 1S -0.00053 -0.02784 0.04833 0.06524 0.00110 2 1PX 0.00130 0.19526 -0.21769 0.08346 -0.24041 3 1PY -0.00022 -0.13357 0.08589 -0.04526 -0.02712 4 1PZ 0.00530 0.17922 -0.19557 0.10023 0.25149 5 2 C 1S 0.00122 -0.06482 -0.02247 -0.07457 0.00398 6 1PX -0.00192 0.12732 0.12051 -0.11234 -0.25078 7 1PY 0.00411 0.40385 -0.16576 -0.04963 -0.03191 8 1PZ 0.00401 0.17172 0.08665 -0.07837 0.26166 9 3 C 1S 0.00018 0.06316 -0.02873 0.07134 -0.00296 10 1PX 0.00139 0.16772 0.15168 0.02327 -0.23772 11 1PY 0.00240 0.37501 -0.06201 -0.14585 -0.03734 12 1PZ -0.00009 0.20309 0.13239 0.03340 0.25818 13 4 C 1S -0.00010 0.03129 0.05041 -0.06555 -0.00016 14 1PX -0.00033 -0.20536 -0.15884 -0.10391 -0.22600 15 1PY -0.00164 0.18813 0.19943 0.07406 -0.02896 16 1PZ -0.00061 -0.15176 -0.12168 -0.05728 0.26073 17 5 H 1S -0.00184 -0.29789 -0.05691 0.10362 0.00473 18 6 H 1S 0.00361 0.29561 -0.06804 -0.11002 -0.00324 19 7 C 1S 0.00030 0.04390 -0.05589 0.01011 -0.00801 20 1PX 0.00359 0.11357 -0.29789 -0.10687 -0.26609 21 1PY 0.00001 -0.07416 -0.04422 0.11506 -0.03149 22 1PZ -0.00030 0.10157 -0.25724 -0.03726 0.30982 23 8 C 1S -0.00046 -0.04766 -0.05655 -0.00736 0.00831 24 1PX 0.00074 -0.11738 -0.11863 0.08336 -0.28136 25 1PY -0.00123 0.11426 0.35904 -0.04118 -0.01777 26 1PZ 0.00002 -0.08763 -0.09017 0.11930 0.30597 27 9 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 28 1PX -0.20905 0.00203 -0.00746 -0.00386 -0.03815 29 1PY -0.20518 -0.00043 0.00095 0.00087 -0.00215 30 1PZ -0.22639 0.00296 0.00242 0.00304 0.03813 31 1D 0 -0.01331 0.00043 0.00028 0.00040 0.00345 32 1D+1 -0.02637 0.00025 0.00051 0.00057 0.00750 33 1D-1 0.02060 -0.00006 0.00059 0.00015 0.00238 34 1D+2 -0.04253 -0.00033 -0.00053 -0.00017 -0.00357 35 1D-2 0.00866 -0.00035 0.00130 0.00057 0.00763 36 10 O 1S -0.33451 0.00179 -0.00137 0.00026 -0.00063 37 1PX 0.12127 0.00114 -0.00643 -0.00462 -0.04639 38 1PY 0.49925 -0.00408 0.00496 0.00082 0.00772 39 1PZ 0.23140 0.00038 0.00441 0.00244 0.04353 40 11 C 1S 0.00021 0.02316 0.02212 0.03794 -0.00497 41 1PX -0.00084 -0.10848 0.27353 0.02280 -0.16577 42 1PY 0.00051 0.05008 -0.06681 0.47261 -0.05920 43 1PZ -0.00270 -0.07889 0.22314 0.09145 0.19864 44 12 C 1S -0.00027 -0.02185 0.02464 -0.03786 0.00460 45 1PX 0.00017 0.08494 0.17123 0.26358 -0.21096 46 1PY 0.00182 -0.10666 -0.27051 0.30116 -0.03417 47 1PZ -0.00012 0.08190 0.14281 0.29090 0.17026 48 13 H 1S 0.00136 0.09460 -0.18900 0.24260 -0.02457 49 14 H 1S 0.00069 0.02138 -0.08293 -0.30234 0.02245 50 15 H 1S 0.00011 -0.10129 -0.18122 -0.25275 0.02720 51 16 H 1S 0.00105 -0.02723 -0.08254 0.31003 -0.02612 52 17 H 1S 0.00072 -0.19683 -0.17745 -0.13183 0.00222 53 18 H 1S 0.00321 0.18160 -0.19463 0.13582 -0.00450 54 19 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 55 1PX 0.43433 -0.00597 -0.00259 -0.00474 -0.05728 56 1PY 0.01782 -0.00188 0.00449 0.00082 0.00502 57 1PZ 0.36170 0.00092 0.00667 0.00402 0.04619 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 -0.01758 0.02831 0.00194 0.00033 0.02021 2 1PX 0.11484 0.20622 -0.01054 0.00492 -0.14282 3 1PY 0.34305 -0.14899 -0.00352 -0.00085 -0.21582 4 1PZ 0.14654 0.15455 0.01872 -0.00605 -0.13663 5 2 C 1S -0.06958 0.01987 0.00090 -0.00107 -0.02751 6 1PX 0.08311 -0.23200 -0.01712 0.00578 0.15080 7 1PY -0.23792 0.12895 0.00194 0.00058 0.19374 8 1PZ 0.05624 -0.22037 0.01764 -0.00680 0.19255 9 3 C 1S -0.07210 -0.02077 -0.00156 0.00008 -0.02781 10 1PX 0.18418 0.22350 0.01359 -0.00155 -0.00448 11 1PY 0.04435 -0.20920 -0.00251 -0.00224 -0.31049 12 1PZ 0.17497 0.16115 -0.00866 0.00102 -0.07134 13 4 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 14 1PX -0.13766 -0.19600 0.00034 0.00168 0.05978 15 1PY -0.33191 0.14165 0.00255 0.00181 0.27987 16 1PZ -0.15604 -0.17826 -0.00578 -0.00132 0.06675 17 5 H 1S -0.16554 0.02068 0.00093 0.00163 0.24517 18 6 H 1S -0.15496 -0.02917 0.00201 -0.00002 0.24100 19 7 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 20 1PX 0.05217 -0.19066 0.00675 -0.00372 0.05559 21 1PY 0.16195 0.15687 0.00581 0.00164 0.38114 22 1PZ 0.06481 -0.15724 -0.01198 0.00501 0.05336 23 8 C 1S 0.06501 0.06442 0.00065 0.00068 0.02336 24 1PX -0.07974 0.20024 -0.00545 0.00054 -0.21854 25 1PY -0.14483 -0.13142 -0.00335 -0.00186 -0.25647 26 1PZ -0.08381 0.16411 0.00652 -0.00155 -0.18806 27 9 S 1S 0.00018 0.00074 -0.00035 -0.00008 -0.00041 28 1PX 0.00025 0.00039 -0.00044 0.04317 0.00004 29 1PY 0.00082 0.00075 0.00068 0.03838 -0.00086 30 1PZ 0.00001 -0.00095 0.00336 0.04493 -0.00013 31 1D 0 0.00059 0.00200 -0.17030 -0.04412 0.00157 32 1D+1 0.00023 -0.00024 -0.01323 -0.09397 0.00076 33 1D-1 0.00018 0.00026 -0.05836 0.07920 0.00027 34 1D+2 0.00001 -0.00016 0.04701 -0.15585 0.00019 35 1D-2 -0.00020 -0.00174 0.09654 0.03254 -0.00071 36 10 O 1S 0.00054 0.00029 0.00048 -0.00315 -0.00030 37 1PX 0.00049 0.00543 -0.41389 0.53689 0.00096 38 1PY -0.00005 0.00132 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1.02453 3 1PY 0.97111 4 1PZ 1.01748 5 2 C 1S 1.11421 6 1PX 1.00763 7 1PY 1.05429 8 1PZ 1.01902 9 3 C 1S 1.11449 10 1PX 0.99375 11 1PY 1.04314 12 1PZ 0.99891 13 4 C 1S 1.10790 14 1PX 1.00826 15 1PY 1.03888 16 1PZ 1.00232 17 5 H 1S 0.84635 18 6 H 1S 0.84424 19 7 C 1S 1.09009 20 1PX 0.95822 21 1PY 0.94815 22 1PZ 0.95770 23 8 C 1S 1.09018 24 1PX 0.94946 25 1PY 0.95186 26 1PZ 0.94756 27 9 S 1S 1.90101 28 1PX 0.79691 29 1PY 0.85335 30 1PZ 0.76960 31 1D 0 0.06584 32 1D+1 0.14418 33 1D-1 0.13707 34 1D+2 0.06529 35 1D-2 0.12221 36 10 O 1S 1.86942 37 1PX 1.57196 38 1PY 1.59299 39 1PZ 1.53425 40 11 C 1S 1.12461 41 1PX 1.03760 42 1PY 1.15296 43 1PZ 1.03423 44 12 C 1S 1.12377 45 1PX 1.09461 46 1PY 1.06267 47 1PZ 1.09393 48 13 H 1S 0.84301 49 14 H 1S 0.84178 50 15 H 1S 0.84090 51 16 H 1S 0.84238 52 17 H 1S 0.84865 53 18 H 1S 0.84924 54 19 O 1S 1.86953 55 1PX 1.55157 56 1PY 1.62393 57 1PZ 1.53177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157360 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844236 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843015 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841783 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842379 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848654 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 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 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.576791 Mulliken charges: 1 1 C -0.122178 2 C -0.195164 3 C -0.150292 4 C -0.157360 5 H 0.153655 6 H 0.155764 7 C 0.045843 8 C 0.060941 9 S 1.144543 10 O -0.568623 11 C -0.349395 12 C -0.374972 13 H 0.156985 14 H 0.158217 15 H 0.159096 16 H 0.157621 17 H 0.151346 18 H 0.150764 19 O -0.576791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C -0.039399 3 C 0.003363 4 C -0.006014 7 C 0.045843 8 C 0.060941 9 S 1.144543 10 O -0.568623 11 C -0.034193 12 C -0.058254 19 O -0.576791 APT charges: 1 1 C -0.122178 2 C -0.195164 3 C -0.150292 4 C -0.157360 5 H 0.153655 6 H 0.155764 7 C 0.045843 8 C 0.060941 9 S 1.144543 10 O -0.568623 11 C -0.349395 12 C -0.374972 13 H 0.156985 14 H 0.158217 15 H 0.159096 16 H 0.157621 17 H 0.151346 18 H 0.150764 19 O -0.576791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028586 2 C -0.039399 3 C 0.003363 4 C -0.006014 7 C 0.045843 8 C 0.060941 9 S 1.144543 10 O -0.568623 11 C -0.034193 12 C -0.058254 19 O -0.576791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0533 Y= 0.8410 Z= -0.3469 Tot= 1.3918 N-N= 3.270377089919D+02 E-N=-5.827074244744D+02 KE=-3.416342775849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899455 2 O -1.119734 -0.875588 3 O -1.090491 -1.103849 4 O -1.013458 -1.021475 5 O -0.990742 -1.004166 6 O -0.903177 -0.910126 7 O -0.836601 -0.853449 8 O -0.767622 -0.773437 9 O -0.737151 -0.586229 10 O -0.720252 -0.732816 11 O -0.628631 -0.625178 12 O -0.606108 -0.578033 13 O -0.592473 -0.609937 14 O -0.561293 -0.382105 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527693 -0.528167 18 O -0.524697 -0.497968 19 O -0.507593 -0.526198 20 O -0.493174 -0.492382 21 O -0.487289 -0.488951 22 O -0.448781 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265279 25 O -0.427027 -0.440968 26 O -0.400695 -0.421784 27 O -0.399172 -0.416797 28 O -0.353095 -0.240858 29 O -0.320003 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116575 32 V 0.015372 -0.078971 33 V 0.037404 -0.274234 34 V 0.038055 -0.270520 35 V 0.093560 -0.238306 36 V 0.111281 -0.001421 37 V 0.139323 -0.218831 38 V 0.142233 -0.214371 39 V 0.153120 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202568 42 V 0.196309 -0.206989 43 V 0.198618 -0.221784 44 V 0.211317 -0.207370 45 V 0.214184 -0.223414 46 V 0.216849 -0.235454 47 V 0.219284 -0.235837 48 V 0.222205 -0.249782 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233067 52 V 0.237954 -0.238593 53 V 0.304133 -0.042812 54 V 0.312101 -0.115233 55 V 0.315456 -0.086391 56 V 0.326832 -0.092781 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416342775849D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.860 4.337 93.126 49.889 11.141 61.115 This type of calculation cannot be archived. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:16:10 2018.