Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8628. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic \cheletropic_PM6_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65605 -0.72992 -0.64527 C 0.65605 0.72992 -0.64527 C 1.80164 1.41358 -0.05879 C 2.85283 0.72399 0.44644 C 2.85283 -0.72399 0.44644 C 1.80164 -1.41358 -0.05879 C -0.48518 -1.41319 -0.99081 C -0.48518 1.4132 -0.99081 H 1.7839 2.50333 -0.05895 H 3.71958 1.23183 0.86826 H 3.71958 -1.23183 0.86826 H 1.7839 -2.50333 -0.05895 H -1.17755 -1.09228 -1.76334 H -1.17755 1.09228 -1.76334 H -0.6016 2.46555 -0.75829 H -0.6016 -2.46555 -0.75829 O -1.42181 0. 1.74024 O -3.12575 0. -0.18044 S -1.81077 0. 0.37046 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 0.656047 -0.729921 -0.645268 2 6 0 0.656047 0.729921 -0.645268 3 6 0 1.801643 1.413580 -0.058787 4 6 0 2.852832 0.723992 0.446442 5 6 0 2.852832 -0.723992 0.446442 6 6 0 1.801643 -1.413580 -0.058788 7 6 0 -0.485183 -1.413194 -0.990812 8 6 0 -0.485183 1.413195 -0.990811 9 1 0 1.783903 2.503327 -0.058948 10 1 0 3.719581 1.231828 0.868263 11 1 0 3.719581 -1.231828 0.868262 12 1 0 1.783903 -2.503327 -0.058950 13 1 0 -1.177551 -1.092277 -1.763337 14 1 0 -1.177551 1.092278 -1.763336 15 1 0 -0.601599 2.465548 -0.758288 16 1 0 -0.601598 -2.465547 -0.758290 17 8 0 -1.421814 -0.000001 1.740240 18 8 0 -3.125749 0.000001 -0.180437 19 16 0 -1.810765 0.000000 0.370457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500189 1.457306 0.000000 4 C 2.851589 2.453106 1.354912 0.000000 5 C 2.453106 2.851589 2.435050 1.447984 0.000000 6 C 1.457305 2.500189 2.827160 2.435050 1.354912 7 C 1.374288 2.452498 3.753518 4.216113 3.699060 8 C 2.452499 1.374289 2.469462 3.699059 4.216113 9 H 3.474151 2.181926 1.089891 2.136366 3.437094 10 H 3.940111 3.453683 2.137976 1.089534 2.180463 11 H 3.453683 3.940111 3.396482 2.180463 1.089534 12 H 2.181925 3.474150 3.916947 3.437094 2.136367 13 H 2.177949 2.816481 4.249754 4.942261 4.611154 14 H 2.816481 2.177949 3.447364 4.611154 4.942261 15 H 3.435909 2.146357 2.715053 4.051850 4.853621 16 H 2.146356 3.435908 4.616546 4.853620 4.051849 17 O 3.246681 3.246682 3.952896 4.524453 4.524453 18 O 3.879541 3.879540 5.127592 6.054797 6.054798 19 S 2.765799 2.765799 3.902813 4.720072 4.720072 6 7 8 9 10 6 C 0.000000 7 C 2.469462 0.000000 8 C 3.753518 2.826389 0.000000 9 H 3.916947 4.621283 2.684308 0.000000 10 H 3.396482 5.303993 4.600988 2.494650 0.000000 11 H 2.137976 4.600988 5.303993 4.307894 2.463656 12 H 1.089891 2.684308 4.621283 5.006654 4.307895 13 H 3.447364 1.085890 2.711745 4.960194 6.025669 14 H 4.249754 2.711744 1.085890 3.696783 5.561177 15 H 4.616547 3.887449 1.084005 2.486187 4.779156 16 H 2.715052 1.084005 3.887449 5.556024 5.915137 17 O 3.952895 3.214504 3.214505 4.447511 5.358329 18 O 5.127592 3.102647 3.102646 5.512357 7.033897 19 S 3.902813 2.367982 2.367982 4.401440 5.687701 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561177 3.696783 0.000000 14 H 6.025668 4.960193 2.184555 0.000000 15 H 5.915137 5.556025 3.741652 1.796584 0.000000 16 H 4.779155 2.486186 1.796583 3.741652 4.931095 17 O 5.358329 4.447510 3.678013 3.678013 3.604764 18 O 7.033898 5.512358 2.737539 2.737538 3.575495 19 S 5.687700 4.401440 2.479336 2.479335 2.969019 16 17 18 19 16 H 0.000000 17 O 3.604764 0.000000 18 O 3.575497 2.567566 0.000000 19 S 2.969019 1.423934 1.425716 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): 2.0053070 0.7011249 0.6546398 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239749160301 -1.379350788642 -1.219379802315 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239749160301 1.379350788642 -1.219379802315 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 3.404611859230 2.671279066924 -0.111091330174 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 5.391071183132 1.368146602400 0.843653114218 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 C5 Shell 5 SP 6 bf 17 - 20 5.391071183132 -1.368146602400 0.843653114218 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 C6 Shell 6 SP 6 bf 21 - 24 3.404611859230 -2.671279066924 -0.111093219900 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916862994332 -2.670549632637 -1.872363329177 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 29 - 32 -0.916862994332 2.670551522363 -1.872361439451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371088117633 4.730602451058 -0.111395576081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028989419085 2.327817562820 1.640779281318 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 H11 Shell 11 S 6 bf 35 - 35 7.028989419085 -2.327817562820 1.640777391592 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 H12 Shell 12 S 6 bf 36 - 36 3.371088117633 -4.730602451058 -0.111399355534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225248897506 -2.064104391250 -3.332224009984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225248897506 2.064106280976 -3.332222120258 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 39 - 39 -1.136857351818 4.659210487484 -1.432956649854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.136855462092 -4.659208597758 -1.432960429306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -2.686839071903 -0.000001889726 3.288577005493 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 O18 Shell 18 SP 6 bf 45 - 48 -5.906809570141 0.000001889726 -0.340976514239 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.421849941015 0.000000000000 0.700062274010 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7123107803 Hartrees. Integral buffers will 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) = 0.400173776347E-02 A.U. after 19 cycles NFock= 18 Conv=0.86D-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=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.76D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03733 23 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30272 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 41 17 O 1S 0.44563 0.02140 0.58785 0.06690 0.00000 42 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.01148 44 1PZ -0.24612 -0.00876 -0.18223 -0.00624 0.00000 45 18 O 1S 0.42850 -0.15837 -0.57015 0.08782 0.00000 46 1PX 0.22784 -0.04864 -0.17944 0.00867 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 48 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 49 19 S 1S 0.63389 -0.02778 -0.00743 -0.02251 0.00000 50 1PX -0.15142 0.12079 0.30235 -0.09625 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.04854 52 1PZ 0.14321 0.00139 0.36664 0.07499 0.00000 53 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 54 1D+1 0.07306 -0.01519 -0.00930 0.01605 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 56 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13119 -0.19806 0.20640 0.21134 -0.02955 2 1PX -0.15858 -0.21370 -0.04184 0.13357 0.03355 3 1PY -0.08666 -0.07073 0.31043 -0.12604 0.04754 4 1PZ -0.05865 -0.08261 -0.03364 0.06275 0.05928 5 2 C 1S -0.13119 -0.19806 0.20640 -0.21134 -0.02955 6 1PX 0.15858 -0.21370 -0.04183 -0.13357 0.03355 7 1PY -0.08666 0.07073 -0.31043 -0.12604 -0.04754 8 1PZ 0.05865 -0.08261 -0.03364 -0.06275 0.05928 9 3 C 1S 0.28201 -0.18681 -0.29078 -0.12658 0.03963 10 1PX 0.16703 0.14968 -0.01807 0.26165 0.01087 11 1PY -0.01299 0.01754 -0.19786 -0.01173 -0.01227 12 1PZ 0.07694 0.07986 -0.01354 0.13105 0.01556 13 4 C 1S 0.28037 0.29489 0.10219 0.24444 -0.03384 14 1PX -0.06408 0.15314 0.10913 0.06757 -0.05676 15 1PY 0.18573 -0.11616 -0.20262 0.15085 0.03125 16 1PZ -0.03184 0.07639 0.05055 0.03386 -0.02281 17 5 C 1S -0.28037 0.29489 0.10219 -0.24444 -0.03384 18 1PX 0.06408 0.15314 0.10913 -0.06757 -0.05676 19 1PY 0.18573 0.11616 0.20262 0.15085 -0.03125 20 1PZ 0.03184 0.07639 0.05055 -0.03386 -0.02281 21 6 C 1S -0.28201 -0.18681 -0.29078 0.12658 0.03963 22 1PX -0.16703 0.14968 -0.01807 -0.26165 0.01087 23 1PY -0.01299 -0.01754 0.19786 -0.01173 0.01227 24 1PZ -0.07694 0.07986 -0.01354 -0.13105 0.01556 25 7 C 1S 0.35979 0.28078 -0.16838 -0.24340 -0.08833 26 1PX 0.03077 -0.10641 0.06144 0.20056 -0.06995 27 1PY -0.00315 -0.01004 0.17413 0.06882 0.05499 28 1PZ 0.00223 -0.04934 0.01182 0.08762 0.04782 29 8 C 1S -0.35979 0.28078 -0.16838 0.24340 -0.08833 30 1PX -0.03077 -0.10641 0.06144 -0.20056 -0.06995 31 1PY -0.00315 0.01004 -0.17413 0.06881 -0.05499 32 1PZ -0.00223 -0.04934 0.01182 -0.08762 0.04782 33 9 H 1S 0.11676 -0.07304 -0.24978 -0.06685 0.00924 34 10 H 1S 0.13797 0.18816 0.05355 0.19401 -0.03998 35 11 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03998 36 12 H 1S -0.11676 -0.07304 -0.24978 0.06685 0.00924 37 13 H 1S 0.14828 0.19272 -0.08304 -0.20663 -0.02088 38 14 H 1S -0.14828 0.19272 -0.08304 0.20663 -0.02088 39 15 H 1S -0.16442 0.13489 -0.18089 0.15849 -0.06270 40 16 H 1S 0.16442 0.13489 -0.18089 -0.15850 -0.06270 41 17 O 1S 0.00000 -0.06139 -0.00523 0.00000 -0.49784 42 1PX 0.00000 0.01718 0.00462 0.00000 -0.05775 43 1PY -0.01826 0.00000 0.00000 0.03524 0.00000 44 1PZ 0.00000 -0.02297 -0.00206 0.00000 -0.28197 45 18 O 1S 0.00000 -0.12086 0.02814 0.00000 -0.49636 46 1PX 0.00000 0.02792 -0.00614 0.00000 0.26852 47 1PY -0.02048 0.00000 0.00000 0.04506 0.00000 48 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09321 49 19 S 1S 0.00000 0.09479 -0.00699 0.00000 0.50448 50 1PX 0.00000 0.08008 0.00409 0.00000 0.06770 51 1PY -0.06998 0.00000 0.00000 0.09162 0.00000 52 1PZ 0.00000 -0.07204 0.00409 0.00000 -0.05752 53 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 54 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 55 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 56 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 57 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.09118 -0.03619 0.20624 -0.06032 -0.03527 2 1PX -0.15951 -0.11665 -0.15308 -0.21486 -0.01681 3 1PY -0.08588 0.24197 -0.08107 -0.06329 -0.00552 4 1PZ -0.04433 -0.09973 -0.06034 0.19807 -0.06002 5 2 C 1S 0.09118 -0.03619 -0.20624 -0.06032 0.03527 6 1PX -0.15951 -0.11665 0.15308 -0.21486 0.01680 7 1PY 0.08588 -0.24197 -0.08107 0.06329 -0.00552 8 1PZ -0.04433 -0.09973 0.06034 0.19807 0.06002 9 3 C 1S 0.01672 0.07897 0.18145 -0.00933 0.01524 10 1PX -0.04764 0.24749 -0.02733 0.03372 -0.01265 11 1PY 0.28503 0.10195 0.21384 -0.04461 -0.11433 12 1PZ -0.00994 0.10540 -0.01297 0.17774 0.01113 13 4 C 1S 0.03379 -0.02859 -0.19132 0.01652 0.00965 14 1PX 0.29621 -0.09767 -0.13513 -0.17975 -0.05606 15 1PY 0.14650 0.28809 -0.08707 -0.01955 -0.00556 16 1PZ 0.15055 -0.05452 -0.06542 0.03371 -0.02084 17 5 C 1S 0.03379 -0.02859 0.19132 0.01652 -0.00965 18 1PX 0.29621 -0.09767 0.13513 -0.17975 0.05606 19 1PY -0.14650 -0.28808 -0.08707 0.01955 -0.00556 20 1PZ 0.15055 -0.05452 0.06542 0.03371 0.02084 21 6 C 1S 0.01672 0.07897 -0.18145 -0.00933 -0.01524 22 1PX -0.04764 0.24749 0.02733 0.03372 0.01265 23 1PY -0.28503 -0.10195 0.21384 0.04461 -0.11433 24 1PZ -0.00994 0.10540 0.01297 0.17774 -0.01113 25 7 C 1S -0.08111 -0.04421 -0.01270 0.00106 0.04275 26 1PX 0.23815 -0.12634 0.26930 0.04889 0.05442 27 1PY 0.09847 0.28293 0.21979 0.03980 -0.10454 28 1PZ 0.12292 -0.14872 0.07482 0.26598 -0.07981 29 8 C 1S -0.08111 -0.04421 0.01270 0.00106 -0.04275 30 1PX 0.23815 -0.12634 -0.26930 0.04889 -0.05442 31 1PY -0.09847 -0.28292 0.21979 -0.03980 -0.10455 32 1PZ 0.12292 -0.14872 -0.07482 0.26598 0.07981 33 9 H 1S 0.19060 0.09615 0.24197 -0.03785 -0.07542 34 10 H 1S 0.25358 0.00763 -0.21498 -0.09179 -0.03388 35 11 H 1S 0.25358 0.00763 0.21498 -0.09179 0.03388 36 12 H 1S 0.19060 0.09615 -0.24197 -0.03785 0.07542 37 13 H 1S -0.18430 0.16304 -0.11140 -0.14588 0.00835 38 14 H 1S -0.18430 0.16304 0.11140 -0.14588 -0.00835 39 15 H 1S -0.09784 -0.20746 0.16452 0.00656 -0.07719 40 16 H 1S -0.09784 -0.20746 -0.16452 0.00656 0.07719 41 17 O 1S -0.07528 0.11330 0.00000 -0.08088 0.00000 42 1PX -0.02534 0.09338 0.00000 0.27962 0.00000 43 1PY 0.00000 0.00000 0.05237 0.00000 0.52313 44 1PZ -0.05542 0.07523 0.00000 -0.23666 0.00000 45 18 O 1S 0.00107 0.04713 0.00000 0.25079 0.00000 46 1PX -0.01098 -0.00069 0.00000 -0.22712 0.00000 47 1PY 0.00000 0.00000 0.06700 0.00000 0.52592 48 1PZ 0.05000 -0.11841 0.00000 -0.28907 0.00000 49 19 S 1S 0.02244 -0.01769 0.00000 0.06094 0.00000 50 1PX -0.01030 0.08504 0.00000 0.34071 0.00000 51 1PY 0.00000 0.00000 0.07810 0.00000 0.57672 52 1PZ 0.05238 -0.11607 0.00000 -0.06293 0.00000 53 1D 0 -0.00614 0.00691 0.00000 0.01577 0.00000 54 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00000 55 1D-1 0.00000 0.00000 -0.00011 0.00000 0.03166 56 1D+2 0.00764 -0.00208 0.00000 -0.01323 0.00000 57 1D-2 0.00000 0.00000 -0.00735 0.00000 -0.03646 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 0.04517 -0.03334 0.02225 0.05426 2 1PX -0.14102 0.18395 -0.21308 -0.08032 -0.03422 3 1PY -0.03844 0.01180 -0.16582 0.02755 0.26638 4 1PZ -0.19179 0.05708 -0.03131 -0.10887 0.14943 5 2 C 1S -0.00993 -0.04517 -0.03334 -0.02225 0.05426 6 1PX -0.14102 -0.18395 -0.21308 0.08032 -0.03422 7 1PY 0.03844 0.01180 0.16582 0.02755 -0.26638 8 1PZ -0.19179 -0.05708 -0.03131 0.10887 0.14943 9 3 C 1S -0.02032 -0.05666 -0.01017 -0.06309 -0.04856 10 1PX 0.20071 -0.02372 0.08504 -0.07425 0.08906 11 1PY -0.04799 0.44861 -0.03085 -0.09146 -0.09202 12 1PZ 0.03043 0.00964 0.08722 0.00093 0.17902 13 4 C 1S 0.02480 -0.03354 0.03442 0.05288 -0.02399 14 1PX -0.15373 0.24586 -0.18165 0.08164 -0.02156 15 1PY 0.04245 0.02369 -0.07912 0.01505 0.33748 16 1PZ -0.12618 0.12672 -0.04858 0.05501 0.11568 17 5 C 1S 0.02480 0.03354 0.03442 -0.05288 -0.02399 18 1PX -0.15373 -0.24586 -0.18165 -0.08164 -0.02156 19 1PY -0.04245 0.02369 0.07912 0.01504 -0.33748 20 1PZ -0.12618 -0.12672 -0.04859 -0.05501 0.11568 21 6 C 1S -0.02032 0.05666 -0.01017 0.06309 -0.04856 22 1PX 0.20071 0.02372 0.08504 0.07425 0.08906 23 1PY 0.04798 0.44861 0.03085 -0.09146 0.09202 24 1PZ 0.03043 -0.00964 0.08722 -0.00093 0.17902 25 7 C 1S 0.05296 0.02351 0.01195 0.03742 0.03082 26 1PX 0.18511 -0.12698 0.20308 -0.07022 -0.06654 27 1PY 0.01372 -0.05514 0.09448 0.42036 -0.23918 28 1PZ -0.05416 -0.10500 0.11683 -0.28126 0.17067 29 8 C 1S 0.05296 -0.02351 0.01195 -0.03742 0.03082 30 1PX 0.18511 0.12698 0.20308 0.07022 -0.06654 31 1PY -0.01372 -0.05514 -0.09448 0.42036 0.23918 32 1PZ -0.05416 0.10500 0.11683 0.28126 0.17067 33 9 H 1S -0.04901 0.29413 -0.03142 -0.09093 -0.09255 34 10 H 1S -0.09845 0.16703 -0.12990 0.09926 0.12598 35 11 H 1S -0.09845 -0.16703 -0.12990 -0.09926 0.12598 36 12 H 1S -0.04900 -0.29413 -0.03142 0.09093 -0.09255 37 13 H 1S -0.04726 0.10692 -0.12571 0.26477 -0.10455 38 14 H 1S -0.04726 -0.10692 -0.12571 -0.26478 -0.10455 39 15 H 1S -0.00564 -0.03560 -0.06106 0.31147 0.21915 40 16 H 1S -0.00564 0.03560 -0.06106 -0.31147 0.21915 41 17 O 1S -0.23883 0.00000 0.22795 0.00000 0.03849 42 1PX -0.35536 0.00000 0.00626 0.00000 -0.10507 43 1PY 0.00000 0.12181 0.00000 0.05750 0.00000 44 1PZ -0.23633 0.00000 0.42049 0.00000 0.15289 45 18 O 1S 0.08203 0.00000 -0.23871 0.00000 -0.06655 46 1PX -0.32915 0.00000 0.39116 0.00000 0.04165 47 1PY 0.00000 0.10449 0.00000 0.01940 0.00000 48 1PZ 0.29998 0.00000 0.13824 0.00000 0.18709 49 19 S 1S -0.07985 0.00000 -0.00592 0.00000 -0.03610 50 1PX -0.13671 0.00000 -0.19352 0.00000 -0.12168 51 1PY 0.00000 0.11494 0.00000 0.03317 0.00000 52 1PZ 0.35750 0.00000 -0.17308 0.00000 0.03174 53 1D 0 0.01782 0.00000 -0.05810 0.00000 -0.03503 54 1D+1 -0.07112 0.00000 -0.00339 0.00000 -0.03544 55 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 56 1D+2 -0.01188 0.00000 0.03434 0.00000 0.00833 57 1D-2 0.00000 -0.00573 0.00000 -0.00166 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643918 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672885 19 S 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.659563 Mulliken charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172168 4 C -0.125513 5 C -0.125513 6 C -0.172169 7 C -0.412640 8 C -0.412640 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165885 16 H 0.165885 17 O -0.643918 18 O -0.672885 19 S 1.340437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016683 4 C 0.024714 5 C 0.024714 6 C -0.016683 7 C -0.071052 8 C -0.071051 17 O -0.643918 18 O -0.672885 19 S 1.340437 APT charges: 1 1 C 0.051203 2 C 0.051203 3 C -0.172168 4 C -0.125513 5 C -0.125513 6 C -0.172169 7 C -0.412640 8 C -0.412640 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165885 16 H 0.165885 17 O -0.643918 18 O -0.672885 19 S 1.340437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051203 3 C -0.016683 4 C 0.024714 5 C 0.024714 6 C -0.016683 7 C -0.071052 8 C -0.071051 17 O -0.643918 18 O -0.672885 19 S 1.340437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123107803D+02 E-N=-6.035235065832D+02 KE=-3.434126408156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101019 3 O -1.091788 -0.871271 4 O -1.031674 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607866 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606866 14 O -0.554958 -0.472075 15 O -0.552545 -0.403010 16 O -0.541595 -0.426800 17 O -0.537174 -0.519992 18 O -0.532717 -0.426763 19 O -0.521925 -0.533830 20 O -0.512254 -0.481293 21 O -0.481914 -0.442141 22 O -0.466791 -0.448289 23 O -0.443618 -0.438849 24 O -0.435141 -0.269252 25 O -0.431658 -0.268671 26 O -0.415216 -0.381815 27 O -0.398900 -0.404878 28 O -0.329450 -0.289224 29 O -0.329427 -0.355048 30 V -0.054841 -0.293506 31 V -0.015584 -0.176840 32 V 0.016250 -0.263524 33 V 0.027784 -0.230580 34 V 0.046745 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037336 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159656 -0.195999 41 V 0.169936 -0.217927 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196615 -0.235346 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230420 50 V 0.215101 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224930 53 V 0.289534 -0.077381 54 V 0.292939 -0.123734 55 V 0.301226 -0.085604 56 V 0.302111 -0.106763 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434126408156D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000000218 0.000000059 2 6 0.000000279 0.000000291 0.000000332 3 6 -0.000000504 -0.000000092 -0.000000357 4 6 0.000000051 -0.000000525 0.000000146 5 6 -0.000000312 0.000000369 -0.000000248 6 6 -0.000000085 0.000000168 -0.000000035 7 6 0.000000207 -0.000000166 0.000000035 8 6 0.000000339 -0.000000010 0.000000095 9 1 -0.000000041 -0.000000024 -0.000000010 10 1 0.000000029 -0.000000032 -0.000000006 11 1 0.000000146 -0.000000054 0.000000096 12 1 0.000000011 0.000000025 0.000000021 13 1 -0.000000131 0.000000060 -0.000000082 14 1 -0.000000154 -0.000000015 -0.000000115 15 1 0.000000039 -0.000000103 -0.000000003 16 1 -0.000000096 -0.000000106 0.000000034 17 8 0.000000134 0.000000003 0.000000425 18 8 -0.000000059 -0.000000009 -0.000000045 19 16 -0.000000131 0.000000000 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000525 RMS 0.000000192 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 0.2444 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 0.701731 -0.727122 -0.663489 2 6 0 0.701731 0.727122 -0.663489 3 6 0 1.843975 1.412901 -0.080266 4 6 0 2.896773 0.722806 0.426028 5 6 0 2.896773 -0.722806 0.426028 6 6 0 1.843975 -1.412901 -0.080267 7 6 0 -0.453956 -1.404503 -0.998305 8 6 0 -0.453956 1.404504 -0.998304 9 1 0 1.826512 2.502516 -0.080277 10 1 0 3.762675 1.232235 0.847593 11 1 0 3.762675 -1.232235 0.847592 12 1 0 1.826512 -2.502516 -0.080279 13 1 0 -1.125757 -1.095247 -1.794440 14 1 0 -1.125757 1.095247 -1.794439 15 1 0 -0.572263 2.455214 -0.758497 16 1 0 -0.572262 -2.455213 -0.758499 17 8 0 -1.379322 -0.000001 1.716053 18 8 0 -3.080201 0.000001 -0.198854 19 16 0 -1.758975 0.000000 0.341437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454243 0.000000 3 C 2.494908 1.454360 0.000000 4 C 2.847375 2.450566 1.356815 0.000000 5 C 2.450566 2.847375 2.434330 1.445612 0.000000 6 C 1.454360 2.494908 2.825802 2.434330 1.356816 7 C 1.380783 2.447762 3.749807 4.216818 3.704162 8 C 2.447763 1.380783 2.474540 3.704162 4.216818 9 H 3.469269 2.181122 1.089755 2.137562 3.435768 10 H 3.935965 3.450780 2.138918 1.089505 2.179378 11 H 3.450780 3.935965 3.396921 2.179378 1.089505 12 H 2.181121 3.469269 3.915456 3.435768 2.137562 13 H 2.180431 2.817763 4.248353 4.941309 4.609765 14 H 2.817763 2.180430 3.443631 4.609764 4.941309 15 H 3.429191 2.149044 2.717465 4.054447 4.851506 16 H 2.149043 3.429189 4.610912 4.851506 4.054447 17 O 3.243718 3.243718 3.951291 4.524555 4.524555 18 O 3.879124 3.879124 5.124242 6.052862 6.052862 19 S 2.755659 2.755659 3.892991 4.712281 4.712281 6 7 8 9 10 6 C 0.000000 7 C 2.474540 0.000000 8 C 3.749807 2.809008 0.000000 9 H 3.915456 4.616071 2.692385 0.000000 10 H 3.396922 5.304687 4.606190 2.494651 0.000000 11 H 2.138918 4.606190 5.304687 4.307903 2.464470 12 H 1.089755 2.692385 4.616071 5.005032 4.307904 13 H 3.443632 1.086640 2.708118 4.959651 6.024472 14 H 4.248353 2.708117 1.086640 3.692512 5.558404 15 H 4.610913 3.868969 1.084202 2.493259 4.781933 16 H 2.717464 1.084202 3.868969 5.549160 5.913415 17 O 3.951291 3.193222 3.193223 4.445983 5.358429 18 O 5.124243 3.083653 3.083652 5.509308 7.031244 19 S 3.892991 2.338934 2.338934 4.392738 5.680072 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.558404 3.692512 0.000000 14 H 6.024472 4.959651 2.190494 0.000000 15 H 5.913415 5.549161 3.739693 1.796953 0.000000 16 H 4.781932 2.493258 1.796953 3.739692 4.910427 17 O 5.358428 4.445983 3.686112 3.686112 3.578104 18 O 7.031245 5.509309 2.750512 2.750511 3.554016 19 S 5.680072 4.392739 2.482439 2.482438 2.940445 16 17 18 19 16 H 0.000000 17 O 3.578103 0.000000 18 O 3.554017 2.561222 0.000000 19 S 2.940446 1.426081 1.427428 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): 2.0207634 0.7029785 0.6560929 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 338.0032166839 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.082135 0.000000 -0.037860 Rot= 1.000000 0.000000 0.000001 0.000000 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) = 0.369899490460E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.83D-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 0.001048723 0.000972977 0.000638837 2 6 0.001048719 -0.000972468 0.000639114 3 6 -0.000523877 -0.000139640 -0.000493786 4 6 0.000231273 -0.000528148 -0.000002696 5 6 0.000230913 0.000527991 -0.000003088 6 6 -0.000523457 0.000139715 -0.000493465 7 6 -0.003556013 0.002005056 0.002775671 8 6 -0.003555879 -0.002005232 0.002775727 9 1 -0.000018283 -0.000016680 -0.000015553 10 1 -0.000014953 0.000004611 -0.000004485 11 1 -0.000014837 -0.000004696 -0.000004384 12 1 -0.000018233 0.000016681 -0.000015520 13 1 0.000363501 -0.000212266 -0.000128105 14 1 0.000363479 0.000212312 -0.000128138 15 1 -0.000221388 -0.000202904 0.000294564 16 1 -0.000221523 0.000202695 0.000294603 17 8 -0.000315746 0.000000004 -0.001238762 18 8 0.000667093 -0.000000009 0.000507302 19 16 0.005030487 0.000000000 -0.005397836 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397836 RMS 0.001407437 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 = 0.000004818 at pt 43 Maximum DWI gradient std dev = 0.054975371 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 0.704699 -0.723803 -0.661236 2 6 0 0.704699 0.723803 -0.661236 3 6 0 1.842507 1.412145 -0.081974 4 6 0 2.897387 0.721187 0.425860 5 6 0 2.897387 -0.721187 0.425859 6 6 0 1.842507 -1.412145 -0.081974 7 6 0 -0.467076 -1.395668 -0.986098 8 6 0 -0.467076 1.395669 -0.986097 9 1 0 1.825534 2.501594 -0.081227 10 1 0 3.762015 1.232682 0.847422 11 1 0 3.762015 -1.232682 0.847421 12 1 0 1.825534 -2.501594 -0.081229 13 1 0 -1.114934 -1.100683 -1.807503 14 1 0 -1.114934 1.100685 -1.807502 15 1 0 -0.584142 2.445650 -0.741848 16 1 0 -0.584142 -2.445650 -0.741850 17 8 0 -1.380350 -0.000001 1.712300 18 8 0 -3.078199 0.000001 -0.197250 19 16 0 -1.751032 0.000000 0.332912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447606 0.000000 3 C 2.488458 1.450506 0.000000 4 C 2.842121 2.447379 1.359444 0.000000 5 C 2.447379 2.842121 2.433469 1.442375 0.000000 6 C 1.450506 2.488458 2.824290 2.433469 1.359444 7 C 1.389242 2.443512 3.746389 4.218330 3.710547 8 C 2.443512 1.389242 2.480299 3.710547 4.218330 9 H 3.463505 2.180188 1.089582 2.139125 3.433996 10 H 3.930784 3.447054 2.140208 1.089460 2.177820 11 H 3.447054 3.930784 3.397557 2.177820 1.089460 12 H 2.180188 3.463505 3.913776 3.433996 2.139125 13 H 2.183353 2.820238 4.247142 4.940227 4.607673 14 H 2.820239 2.183353 3.438156 4.607673 4.940227 15 H 3.422432 2.152293 2.718859 4.056890 4.849066 16 H 2.152293 3.422432 4.605067 4.849066 4.056890 17 O 3.241141 3.241142 3.949732 4.524829 4.524829 18 O 3.879368 3.879367 5.120624 6.051116 6.051116 19 S 2.746422 2.746422 3.883273 4.704949 4.704949 6 7 8 9 10 6 C 0.000000 7 C 2.480300 0.000000 8 C 3.746389 2.791337 0.000000 9 H 3.913776 4.611236 2.701466 0.000000 10 H 3.397557 5.306150 4.612327 2.494491 0.000000 11 H 2.140208 4.612327 5.306150 4.307803 2.465364 12 H 1.089582 2.701466 4.611236 5.003188 4.307803 13 H 3.438156 1.086942 2.706696 4.960119 6.023110 14 H 4.247143 2.706696 1.086942 3.686316 5.554339 15 H 4.605067 3.850855 1.084354 2.499217 4.783947 16 H 2.718859 1.084354 3.850855 5.542398 5.911428 17 O 3.949732 3.172272 3.172273 4.444368 5.358306 18 O 5.120625 3.064007 3.064006 5.506180 7.028468 19 S 3.883273 2.310026 2.310026 4.384211 5.672557 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 5.554339 3.686316 0.000000 14 H 6.023110 4.960119 2.201368 0.000000 15 H 5.911428 5.542398 3.740834 1.796188 0.000000 16 H 4.783947 2.499217 1.796188 3.740834 4.891300 17 O 5.358305 4.444368 3.697427 3.697427 3.554997 18 O 7.028469 5.506181 2.767459 2.767458 3.535266 19 S 5.672557 4.384211 2.489477 2.489477 2.915123 16 17 18 19 16 H 0.000000 17 O 3.554996 0.000000 18 O 3.535268 2.555205 0.000000 19 S 2.915124 1.428327 1.429142 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): 2.0360346 0.7046853 0.6575045 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 338.2775582556 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 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) = 0.263339128458E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-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 0.002110664 0.001978260 0.001449805 2 6 0.002110657 -0.001978239 0.001449814 3 6 -0.001058308 -0.000385932 -0.001121270 4 6 0.000485152 -0.001130974 -0.000036315 5 6 0.000485146 0.001130963 -0.000036334 6 6 -0.001058318 0.000385944 -0.001121266 7 6 -0.008007361 0.004968294 0.006708670 8 6 -0.008007359 -0.004968315 0.006708667 9 1 -0.000045985 -0.000042746 -0.000039238 10 1 -0.000036038 0.000017603 -0.000004037 11 1 -0.000036037 -0.000017605 -0.000004038 12 1 -0.000045986 0.000042748 -0.000039237 13 1 0.000714475 -0.000393015 -0.000448245 14 1 0.000714478 0.000393015 -0.000448243 15 1 -0.000537110 -0.000453991 0.000726621 16 1 -0.000537112 0.000453989 0.000726623 17 8 -0.000749932 0.000000006 -0.002870446 18 8 0.001571633 -0.000000010 0.001177936 19 16 0.011927340 0.000000005 -0.012779467 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779467 RMS 0.003294513 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 = 0.000005570 at pt 69 Maximum DWI gradient std dev = 0.025415569 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # 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 0.708103 -0.720442 -0.658742 2 6 0 0.708103 0.720443 -0.658742 3 6 0 1.840862 1.411413 -0.083877 4 6 0 2.898148 0.719308 0.425754 5 6 0 2.898148 -0.719309 0.425753 6 6 0 1.840862 -1.411413 -0.083878 7 6 0 -0.480619 -1.386904 -0.974133 8 6 0 -0.480619 1.386904 -0.974132 9 1 0 1.824587 2.500684 -0.082009 10 1 0 3.761259 1.233147 0.847428 11 1 0 3.761259 -1.233148 0.847428 12 1 0 1.824587 -2.500684 -0.082010 13 1 0 -1.102850 -1.107466 -1.820775 14 1 0 -1.102850 1.107468 -1.820775 15 1 0 -0.595034 2.436618 -0.726759 16 1 0 -0.595034 -2.436618 -0.726761 17 8 0 -1.381308 -0.000001 1.708620 18 8 0 -3.076158 0.000001 -0.195741 19 16 0 -1.743267 0.000000 0.324588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440885 0.000000 3 C 2.481616 1.446047 0.000000 4 C 2.836425 2.443855 1.362566 0.000000 5 C 2.443855 2.836425 2.432601 1.438617 0.000000 6 C 1.446047 2.481616 2.822825 2.432601 1.362566 7 C 1.398822 2.439967 3.743314 4.220412 3.717718 8 C 2.439967 1.398822 2.486449 3.717718 4.220412 9 H 3.457574 2.179086 1.089395 2.140947 3.432012 10 H 3.925152 3.442844 2.141736 1.089404 2.175972 11 H 3.442844 3.925152 3.398375 2.175972 1.089404 12 H 2.179086 3.457574 3.912131 3.432012 2.140947 13 H 2.186243 2.823318 4.245822 4.938823 4.604947 14 H 2.823318 2.186243 3.431418 4.604947 4.938823 15 H 3.416112 2.155934 2.719914 4.059527 4.846697 16 H 2.155934 3.416112 4.599372 4.846697 4.059527 17 O 3.238685 3.238685 3.948102 4.525140 4.525140 18 O 3.879954 3.879954 5.116804 6.049462 6.049462 19 S 2.737734 2.737734 3.873617 4.697911 4.697911 6 7 8 9 10 6 C 0.000000 7 C 2.486449 0.000000 8 C 3.743314 2.773808 0.000000 9 H 3.912131 4.606864 2.711156 0.000000 10 H 3.398375 5.308133 4.619009 2.494233 0.000000 11 H 2.141736 4.619010 5.308133 4.307673 2.466295 12 H 1.089395 2.711156 4.606865 5.001368 4.307673 13 H 3.431419 1.087226 2.706633 4.961043 6.021406 14 H 4.245822 2.706633 1.087226 3.678892 5.549293 15 H 4.599372 3.833224 1.084520 2.504870 4.785780 16 H 2.719914 1.084520 3.833224 5.535993 5.909529 17 O 3.948102 3.151492 3.151493 4.442695 5.358012 18 O 5.116804 3.044047 3.044046 5.503059 7.025605 19 S 3.873617 2.281328 2.281328 4.375880 5.665140 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 H 5.549293 3.678892 0.000000 14 H 6.021406 4.961043 2.214934 0.000000 15 H 5.909529 5.535993 3.743699 1.794822 0.000000 16 H 4.785781 2.504870 1.794822 3.743699 4.873236 17 O 5.358012 4.442695 3.709535 3.709535 3.533612 18 O 7.025605 5.503060 2.785887 2.785886 3.517820 19 S 5.665140 4.375880 2.497839 2.497839 2.891518 16 17 18 19 16 H 0.000000 17 O 3.533611 0.000000 18 O 3.517821 2.549335 0.000000 19 S 2.891518 1.430580 1.430854 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): 2.0511559 0.7063188 0.6588696 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 338.5419099978 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.605292747593E-03 A.U. after 15 cycles NFock= 14 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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 0.003436613 0.003030460 0.002540945 2 6 0.003436617 -0.003030454 0.002540954 3 6 -0.001729794 -0.000671842 -0.001965898 4 6 0.000843634 -0.001956547 -0.000063581 5 6 0.000843632 0.001956543 -0.000063591 6 6 -0.001729805 0.000671846 -0.001965899 7 6 -0.013404542 0.008534102 0.011351854 8 6 -0.013404543 -0.008534113 0.011351848 9 1 -0.000077766 -0.000073247 -0.000057522 10 1 -0.000066582 0.000036147 0.000006950 11 1 -0.000066582 -0.000036148 0.000006949 12 1 -0.000077768 0.000073248 -0.000057520 13 1 0.001154631 -0.000665078 -0.000859228 14 1 0.001154630 0.000665075 -0.000859230 15 1 -0.000860131 -0.000736089 0.001166132 16 1 -0.000860130 0.000736090 0.001166131 17 8 -0.001180147 0.000000005 -0.004807782 18 8 0.002722264 -0.000000016 0.001879005 19 16 0.019865770 0.000000019 -0.021310514 ------------------------------------------------------------------- Cartesian Forces: Max 0.021310514 RMS 0.005518624 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 = 0.000003316 at pt 70 Maximum DWI gradient std dev = 0.010978725 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 0.711639 -0.717336 -0.656048 2 6 0 0.711639 0.717337 -0.656048 3 6 0 1.839116 1.410716 -0.085932 4 6 0 2.899015 0.717267 0.425674 5 6 0 2.899015 -0.717268 0.425674 6 6 0 1.839116 -1.410716 -0.085933 7 6 0 -0.494379 -1.378100 -0.962271 8 6 0 -0.494379 1.378101 -0.962270 9 1 0 1.823684 2.499809 -0.082655 10 1 0 3.760420 1.233644 0.847583 11 1 0 3.760420 -1.233645 0.847582 12 1 0 1.823684 -2.499809 -0.082657 13 1 0 -1.090038 -1.115192 -1.833498 14 1 0 -1.090038 1.115193 -1.833497 15 1 0 -0.605366 2.427872 -0.712653 16 1 0 -0.605366 -2.427872 -0.712655 17 8 0 -1.382180 -0.000001 1.704895 18 8 0 -3.074020 0.000001 -0.194332 19 16 0 -1.735611 0.000000 0.316366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434673 0.000000 3 C 2.474842 1.441184 0.000000 4 C 2.830693 2.440233 1.366015 0.000000 5 C 2.440233 2.830693 2.431756 1.434535 0.000000 6 C 1.441184 2.474842 2.821431 2.431756 1.366015 7 C 1.408850 2.437028 3.740409 4.222804 3.725347 8 C 2.437028 1.408850 2.492836 3.725347 4.222804 9 H 3.451876 2.177759 1.089208 2.142940 3.429915 10 H 3.919477 3.438393 2.143412 1.089345 2.173956 11 H 3.438393 3.919477 3.399338 2.173956 1.089345 12 H 2.177759 3.451876 3.910557 3.429915 2.142940 13 H 2.188770 2.826763 4.244307 4.937034 4.601602 14 H 2.826763 2.188770 3.423633 4.601602 4.937034 15 H 3.410285 2.159546 2.720823 4.062344 4.844417 16 H 2.159546 3.410285 4.593803 4.844417 4.062344 17 O 3.236155 3.236155 3.946382 4.525429 4.525428 18 O 3.880588 3.880588 5.112805 6.047811 6.047812 19 S 2.729321 2.729321 3.864018 4.691074 4.691074 6 7 8 9 10 6 C 0.000000 7 C 2.492836 0.000000 8 C 3.740409 2.756201 0.000000 9 H 3.910557 4.602751 2.721281 0.000000 10 H 3.399338 5.310376 4.625986 2.493886 0.000000 11 H 2.143412 4.625987 5.310376 4.307548 2.467289 12 H 1.089208 2.721281 4.602751 4.999619 4.307548 13 H 3.423633 1.087643 2.707463 4.962203 6.019317 14 H 4.244307 2.707463 1.087643 3.670475 5.543390 15 H 4.593803 3.815764 1.084734 2.510449 4.787547 16 H 2.720823 1.084734 3.815764 5.529849 5.907718 17 O 3.946381 3.130674 3.130675 4.440940 5.357537 18 O 5.112805 3.023813 3.023812 5.499911 7.022609 19 S 3.864019 2.252716 2.252716 4.367705 5.657776 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543390 3.670475 0.000000 14 H 6.019317 4.962203 2.230385 0.000000 15 H 5.907718 5.529849 3.747600 1.792854 0.000000 16 H 4.787547 2.510449 1.792854 3.747600 4.855744 17 O 5.357536 4.440940 3.721454 3.721454 3.513196 18 O 7.022609 5.499912 2.804764 2.804764 3.501067 19 S 5.657776 4.367705 2.506458 2.506458 2.868954 16 17 18 19 16 H 0.000000 17 O 3.513195 0.000000 18 O 3.501068 2.543499 0.000000 19 S 2.868954 1.432803 1.432533 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): 2.0662771 0.7079235 0.6602053 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 338.8036754527 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.247124685745E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-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 0.004656572 0.003724260 0.003775010 2 6 0.004656573 -0.003724250 0.003775016 3 6 -0.002409908 -0.000908763 -0.002887864 4 6 0.001250740 -0.002832680 -0.000105030 5 6 0.001250745 0.002832672 -0.000105036 6 6 -0.002409918 0.000908772 -0.002887858 7 6 -0.018865042 0.012201146 0.016063015 8 6 -0.018865042 -0.012201159 0.016063012 9 1 -0.000104479 -0.000098935 -0.000068625 10 1 -0.000101072 0.000058360 0.000024757 11 1 -0.000101074 -0.000058360 0.000024754 12 1 -0.000104480 0.000098932 -0.000068625 13 1 0.001601970 -0.000977321 -0.001203841 14 1 0.001601973 0.000977325 -0.001203837 15 1 -0.001175960 -0.001012546 0.001579417 16 1 -0.001175961 0.001012542 0.001579425 17 8 -0.001502493 0.000000015 -0.006940412 18 8 0.004044856 -0.000000011 0.002483232 19 16 0.027751999 0.000000000 -0.029896509 ------------------------------------------------------------------- Cartesian Forces: Max 0.029896509 RMS 0.007758488 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 = 0.000002989 at pt 13 Maximum DWI gradient std dev = 0.007486583 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # 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 0.715018 -0.714703 -0.653193 2 6 0 0.715018 0.714703 -0.653192 3 6 0 1.837359 1.410072 -0.088083 4 6 0 2.899945 0.715170 0.425582 5 6 0 2.899945 -0.715170 0.425582 6 6 0 1.837359 -1.410072 -0.088083 7 6 0 -0.508174 -1.369157 -0.950373 8 6 0 -0.508174 1.369158 -0.950372 9 1 0 1.822841 2.498997 -0.083204 10 1 0 3.759521 1.234186 0.847843 11 1 0 3.759521 -1.234186 0.847843 12 1 0 1.822841 -2.498997 -0.083206 13 1 0 -1.076999 -1.123505 -1.845040 14 1 0 -1.076999 1.123506 -1.845039 15 1 0 -0.615554 2.419191 -0.698976 16 1 0 -0.615554 -2.419191 -0.698977 17 8 0 -1.382956 -0.000001 1.701009 18 8 0 -3.071733 0.000001 -0.193014 19 16 0 -1.727997 0.000000 0.308142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429405 0.000000 3 C 2.468535 1.436153 0.000000 4 C 2.825278 2.436731 1.369609 0.000000 5 C 2.436731 2.825278 2.430966 1.430340 0.000000 6 C 1.436153 2.468535 2.820145 2.430966 1.369609 7 C 1.418741 2.434540 3.737537 4.225275 3.733125 8 C 2.434540 1.418741 2.499348 3.733125 4.225274 9 H 3.446741 2.176204 1.089032 2.145006 3.427810 10 H 3.914112 3.433944 2.145134 1.089290 2.171903 11 H 3.433944 3.914112 3.400407 2.171903 1.089290 12 H 2.176204 3.446741 3.909099 3.427810 2.145006 13 H 2.190649 2.830341 4.242569 4.934828 4.597667 14 H 2.830342 2.190649 3.415040 4.597667 4.934828 15 H 3.404968 2.162822 2.721818 4.065347 4.842270 16 H 2.162822 3.404968 4.588380 4.842271 4.065347 17 O 3.233351 3.233351 3.944564 4.525641 4.525640 18 O 3.880986 3.880985 5.108669 6.046079 6.046079 19 S 2.720898 2.720898 3.854485 4.684346 4.684346 6 7 8 9 10 6 C 0.000000 7 C 2.499348 0.000000 8 C 3.737537 2.738315 0.000000 9 H 3.909099 4.598720 2.731694 0.000000 10 H 3.400407 5.312645 4.633035 2.493456 0.000000 11 H 2.145134 4.633035 5.312645 4.307462 2.468372 12 H 1.089032 2.731694 4.598720 4.997993 4.307462 13 H 3.415040 1.088272 2.708756 4.963432 6.016830 14 H 4.242569 2.708756 1.088272 3.661299 5.536767 15 H 4.588380 3.798199 1.085035 2.516210 4.789380 16 H 2.721818 1.085035 3.798199 5.523904 5.906022 17 O 3.944564 3.109607 3.109608 4.439093 5.356881 18 O 5.108669 3.003335 3.003334 5.496717 7.019446 19 S 3.854485 2.224054 2.224054 4.359655 5.650428 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 5.536767 3.661300 0.000000 14 H 6.016831 4.963432 2.247011 0.000000 15 H 5.906022 5.523904 3.751945 1.790306 0.000000 16 H 4.789381 2.516211 1.790306 3.751945 4.838382 17 O 5.356881 4.439092 3.732337 3.732337 3.493039 18 O 7.019447 5.496718 2.823193 2.823192 3.484436 19 S 5.650428 4.359655 2.514409 2.514409 2.846806 16 17 18 19 16 H 0.000000 17 O 3.493039 0.000000 18 O 3.484438 2.537576 0.000000 19 S 2.846806 1.434967 1.434150 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): 2.0815546 0.7095421 0.6615280 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 339.0696545910 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 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) = -0.652226292448E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 0.005338681 0.003809769 0.004956285 2 6 0.005338686 -0.003809770 0.004956285 3 6 -0.002925153 -0.001034181 -0.003704446 4 6 0.001614271 -0.003531033 -0.000191369 5 6 0.001614261 0.003531034 -0.000191376 6 6 -0.002925162 0.001034180 -0.003704450 7 6 -0.023437067 0.015513580 0.020262476 8 6 -0.023437065 -0.015513594 0.020262468 9 1 -0.000119199 -0.000112759 -0.000074236 10 1 -0.000132675 0.000081171 0.000043244 11 1 -0.000132672 -0.000081174 0.000043245 12 1 -0.000119200 0.000112764 -0.000074235 13 1 0.001951792 -0.001255985 -0.001365057 14 1 0.001951789 0.001255980 -0.001365061 15 1 -0.001471204 -0.001260135 0.001947719 16 1 -0.001471201 0.001260137 0.001947714 17 8 -0.001651242 0.000000007 -0.009116925 18 8 0.005421967 -0.000000022 0.002906387 19 16 0.034590394 0.000000032 -0.037538666 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538666 RMS 0.009708196 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005917247 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 0.718035 -0.712628 -0.650200 2 6 0 0.718035 0.712628 -0.650200 3 6 0 1.835662 1.409502 -0.090278 4 6 0 2.900900 0.713106 0.425445 5 6 0 2.900900 -0.713107 0.425444 6 6 0 1.835662 -1.409502 -0.090279 7 6 0 -0.521865 -1.360025 -0.938345 8 6 0 -0.521865 1.360026 -0.938344 9 1 0 1.822083 2.498270 -0.083691 10 1 0 3.758583 1.234775 0.848169 11 1 0 3.758583 -1.234776 0.848168 12 1 0 1.822083 -2.498271 -0.083693 13 1 0 -1.064184 -1.132101 -1.854938 14 1 0 -1.064185 1.132102 -1.854937 15 1 0 -0.625897 2.410428 -0.685317 16 1 0 -0.625897 -2.410428 -0.685319 17 8 0 -1.383629 -0.000001 1.696877 18 8 0 -3.069262 0.000001 -0.191780 19 16 0 -1.720378 0.000000 0.299841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425256 0.000000 3 C 2.462933 1.431166 0.000000 4 C 2.820395 2.433498 1.373197 0.000000 5 C 2.433498 2.820395 2.430261 1.426213 0.000000 6 C 1.431166 2.462933 2.819004 2.430261 1.373197 7 C 1.428112 2.432339 3.734626 4.227661 3.740822 8 C 2.432339 1.428112 2.505913 3.740822 4.227661 9 H 3.442342 2.174482 1.088873 2.147063 3.425786 10 H 3.909274 3.429676 2.146820 1.089245 2.169922 11 H 3.429676 3.909274 3.401545 2.169922 1.089245 12 H 2.174482 3.442342 3.907802 3.425786 2.147063 13 H 2.191725 2.833854 4.240623 4.932224 4.593212 14 H 2.833854 2.191725 3.405889 4.593212 4.932224 15 H 3.400128 2.165621 2.723087 4.068537 4.840306 16 H 2.165621 3.400128 4.583145 4.840306 4.068537 17 O 3.230108 3.230108 3.942646 4.525732 4.525732 18 O 3.880928 3.880928 5.104436 6.044197 6.044197 19 S 2.712245 2.712245 3.845037 4.677661 4.677661 6 7 8 9 10 6 C 0.000000 7 C 2.505913 0.000000 8 C 3.734626 2.720051 0.000000 9 H 3.907802 4.594668 2.742285 0.000000 10 H 3.401545 5.314777 4.639995 2.492953 0.000000 11 H 2.146820 4.639995 5.314777 4.307439 2.469551 12 H 1.088873 2.742285 4.594668 4.996541 4.307439 13 H 3.405889 1.089129 2.710157 4.964620 6.013982 14 H 4.240623 2.710157 1.089129 3.651611 5.529594 15 H 4.583145 3.780366 1.085445 2.522355 4.791389 16 H 2.723087 1.085445 3.780366 5.518141 5.904470 17 O 3.942645 3.088155 3.088155 4.437158 5.356055 18 O 5.104437 2.982660 2.982659 5.493476 7.016098 19 S 3.845037 2.195269 2.195269 4.351721 5.643080 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.529594 3.651612 0.000000 14 H 6.013982 4.964620 2.264203 0.000000 15 H 5.904470 5.518141 3.756278 1.787239 0.000000 16 H 4.791389 2.522356 1.787239 3.756278 4.820856 17 O 5.356055 4.437157 3.741535 3.741535 3.472633 18 O 7.016098 5.493477 2.840437 2.840436 3.467531 19 S 5.643080 4.351721 2.520974 2.520974 2.824640 16 17 18 19 16 H 0.000000 17 O 3.472632 0.000000 18 O 3.467532 2.531478 0.000000 19 S 2.824640 1.437049 1.435681 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): 2.0971075 0.7112050 0.6628495 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 339.3447556552 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 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) = -0.113616433664E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-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 0.005336495 0.003362926 0.005969096 2 6 0.005336498 -0.003362923 0.005969097 3 6 -0.003194015 -0.001029946 -0.004307159 4 6 0.001875802 -0.003932927 -0.000337331 5 6 0.001875801 0.003932924 -0.000337334 6 6 -0.003194024 0.001029951 -0.004307159 7 6 -0.026665844 0.018200019 0.023653580 8 6 -0.026665843 -0.018200034 0.023653573 9 1 -0.000120052 -0.000113026 -0.000077618 10 1 -0.000156638 0.000101738 0.000057246 11 1 -0.000156639 -0.000101738 0.000057244 12 1 -0.000120053 0.000113025 -0.000077618 13 1 0.002147297 -0.001457305 -0.001319311 14 1 0.002147298 0.001457305 -0.001319309 15 1 -0.001733706 -0.001465814 0.002263204 16 1 -0.001733706 0.001465811 0.002263205 17 8 -0.001614041 0.000000012 -0.011205924 18 8 0.006744464 -0.000000021 0.003124338 19 16 0.039890906 0.000000023 -0.043721819 ------------------------------------------------------------------- Cartesian Forces: Max 0.043721819 RMS 0.011220453 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004697564 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46562 # 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 0.720575 -0.711096 -0.647078 2 6 0 0.720575 0.711096 -0.647077 3 6 0 1.834071 1.409022 -0.092479 4 6 0 2.901856 0.711139 0.425237 5 6 0 2.901856 -0.711139 0.425236 6 6 0 1.834071 -1.409022 -0.092479 7 6 0 -0.535355 -1.350709 -0.926144 8 6 0 -0.535355 1.350710 -0.926144 9 1 0 1.821429 2.497651 -0.084149 10 1 0 3.757631 1.235409 0.848520 11 1 0 3.757631 -1.235409 0.848519 12 1 0 1.821429 -2.497651 -0.084151 13 1 0 -1.051966 -1.140756 -1.862913 14 1 0 -1.051966 1.140757 -1.862912 15 1 0 -0.636560 2.401515 -0.671424 16 1 0 -0.636560 -2.401515 -0.671425 17 8 0 -1.384186 -0.000001 1.692443 18 8 0 -3.066586 0.000001 -0.190632 19 16 0 -1.712737 0.000000 0.291424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458120 1.426377 0.000000 4 C 2.816131 2.430605 1.376676 0.000000 5 C 2.430605 2.816131 2.429666 1.422278 0.000000 6 C 1.426377 2.458120 2.818044 2.429666 1.376676 7 C 1.436783 2.430284 3.731661 4.229878 3.748293 8 C 2.430284 1.436783 2.512484 3.748293 4.229878 9 H 3.438724 2.172682 1.088734 2.149051 3.423906 10 H 3.905048 3.425701 2.148419 1.089210 2.168080 11 H 3.425701 3.905048 3.402731 2.168080 1.089210 12 H 2.172682 3.438724 3.906703 3.423906 2.149051 13 H 2.191977 2.837167 4.238515 4.929285 4.588345 14 H 2.837167 2.191977 3.396411 4.588345 4.929285 15 H 3.395697 2.167931 2.724745 4.071906 4.838560 16 H 2.167931 3.395697 4.578142 4.838560 4.071906 17 O 3.226303 3.226304 3.940618 4.525670 4.525670 18 O 3.880283 3.880282 5.100139 6.042128 6.042128 19 S 2.703230 2.703230 3.835697 4.670984 4.670984 6 7 8 9 10 6 C 0.000000 7 C 2.512484 0.000000 8 C 3.731661 2.701419 0.000000 9 H 3.906703 4.590563 2.752973 0.000000 10 H 3.402731 5.316688 4.646769 2.492389 0.000000 11 H 2.148419 4.646769 5.316688 4.307492 2.470818 12 H 1.088734 2.752973 4.590563 4.995302 4.307492 13 H 3.396411 1.090184 2.711425 4.965723 6.010845 14 H 4.238515 2.711425 1.090185 3.641643 5.522051 15 H 4.578142 3.762222 1.085963 2.529000 4.793636 16 H 2.724745 1.085963 3.762222 5.512570 5.903081 17 O 3.940617 3.066256 3.066256 4.435145 5.355066 18 O 5.100139 2.961845 2.961844 5.490200 7.012561 19 S 3.835697 2.166360 2.166360 4.343921 5.635736 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 5.522051 3.641643 0.000000 14 H 6.010845 4.965723 2.281512 0.000000 15 H 5.903081 5.512570 3.760305 1.783737 0.000000 16 H 4.793636 2.529001 1.783737 3.760305 4.803030 17 O 5.355066 4.435145 3.748632 3.748633 3.451680 18 O 7.012561 5.490200 2.855966 2.855965 3.450139 19 S 5.635736 4.343921 2.525690 2.525689 2.802233 16 17 18 19 16 H 0.000000 17 O 3.451679 0.000000 18 O 3.450140 2.525162 0.000000 19 S 2.802233 1.439027 1.437110 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): 2.1130040 0.7129296 0.6641754 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 339.6317821415 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 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) = -0.167707801290E-01 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9995 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 0.004758547 0.002624179 0.006791972 2 6 0.004758552 -0.002624177 0.006791973 3 6 -0.003234398 -0.000912937 -0.004676121 4 6 0.002022561 -0.004040493 -0.000540011 5 6 0.002022560 0.004040490 -0.000540014 6 6 -0.003234406 0.000912942 -0.004676122 7 6 -0.028555135 0.020157480 0.026182224 8 6 -0.028555131 -0.020157496 0.026182216 9 1 -0.000109113 -0.000101916 -0.000081739 10 1 -0.000171454 0.000118036 0.000063797 11 1 -0.000171455 -0.000118036 0.000063796 12 1 -0.000109115 0.000101916 -0.000081739 13 1 0.002184186 -0.001573486 -0.001109415 14 1 0.002184186 0.001573486 -0.001109413 15 1 -0.001953614 -0.001622750 0.002524601 16 1 -0.001953614 0.001622749 0.002524603 17 8 -0.001408901 0.000000014 -0.013116689 18 8 0.007935200 -0.000000022 0.003146142 19 16 0.043590546 0.000000023 -0.048340061 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340061 RMS 0.012283255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791068 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70990 # 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 0.722586 -0.710039 -0.643820 2 6 0 0.722586 0.710040 -0.643820 3 6 0 1.832605 1.408646 -0.094659 4 6 0 2.902793 0.709306 0.424938 5 6 0 2.902793 -0.709306 0.424938 6 6 0 1.832605 -1.408646 -0.094660 7 6 0 -0.548581 -1.341251 -0.913754 8 6 0 -0.548581 1.341252 -0.913753 9 1 0 1.820896 2.497151 -0.084608 10 1 0 3.756684 1.236077 0.848862 11 1 0 3.756684 -1.236077 0.848861 12 1 0 1.820896 -2.497151 -0.084610 13 1 0 -1.040634 -1.149320 -1.868844 14 1 0 -1.040635 1.149321 -1.868843 15 1 0 -0.647609 2.392441 -0.657138 16 1 0 -0.647609 -2.392441 -0.657140 17 8 0 -1.384613 -0.000001 1.687674 18 8 0 -3.063702 0.000001 -0.189580 19 16 0 -1.705075 0.000000 0.282878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454088 1.421890 0.000000 4 C 2.812488 2.428075 1.379986 0.000000 5 C 2.428075 2.812488 2.429198 1.418612 0.000000 6 C 1.421890 2.454088 2.817291 2.429198 1.379986 7 C 1.444700 2.428276 3.728658 4.231887 3.755454 8 C 2.428276 1.444700 2.519028 3.755454 4.231887 9 H 3.435851 2.170892 1.088615 2.150937 3.422208 10 H 3.901438 3.422070 2.149905 1.089187 2.166415 11 H 3.422070 3.901438 3.403949 2.166415 1.089187 12 H 2.170892 3.435851 3.905827 3.422208 2.150937 13 H 2.191483 2.840220 4.236322 4.926109 4.583194 14 H 2.840220 2.191483 3.386810 4.583194 4.926109 15 H 3.391607 2.169813 2.726847 4.075437 4.837053 16 H 2.169813 3.391607 4.573413 4.837053 4.075438 17 O 3.221848 3.221849 3.938462 4.525425 4.525425 18 O 3.878977 3.878977 5.095793 6.039852 6.039852 19 S 2.693782 2.693782 3.826486 4.664305 4.664305 6 7 8 9 10 6 C 0.000000 7 C 2.519028 0.000000 8 C 3.728658 2.682503 0.000000 9 H 3.905827 4.586419 2.763694 0.000000 10 H 3.403949 5.318340 4.653298 2.491777 0.000000 11 H 2.149905 4.653298 5.318340 4.307625 2.472154 12 H 1.088615 2.763694 4.586419 4.994302 4.307625 13 H 3.386810 1.091399 2.712427 4.966750 6.007521 14 H 4.236322 2.712427 1.091399 3.631597 5.514319 15 H 4.573413 3.743811 1.086581 2.536192 4.796145 16 H 2.726847 1.086581 3.743811 5.507215 5.901862 17 O 3.938462 3.043900 3.043901 4.433062 5.353917 18 O 5.095793 2.940955 2.940955 5.486900 7.008845 19 S 3.826486 2.137373 2.137373 4.336275 5.628413 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 5.514319 3.631597 0.000000 14 H 6.007521 4.966750 2.298641 0.000000 15 H 5.901862 5.507215 3.763877 1.779901 0.000000 16 H 4.796146 2.536192 1.779901 3.763877 4.784883 17 O 5.353917 4.433062 3.753409 3.753409 3.430029 18 O 7.008845 5.486901 2.869437 2.869436 3.432184 19 S 5.628413 4.336275 2.528305 2.528305 2.779504 16 17 18 19 16 H 0.000000 17 O 3.430029 0.000000 18 O 3.432185 2.518615 0.000000 19 S 2.779504 1.440884 1.438431 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): 2.1292757 0.7147255 0.6655076 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 339.9320687825 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 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) = -0.225470486652E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.003805270 0.001818914 0.007450265 2 6 0.003805274 -0.001818913 0.007450266 3 6 -0.003109067 -0.000715630 -0.004839402 4 6 0.002066137 -0.003914747 -0.000788427 5 6 0.002066135 0.003914744 -0.000788429 6 6 -0.003109075 0.000715635 -0.004839403 7 6 -0.029308873 0.021374548 0.027905805 8 6 -0.029308868 -0.021374563 0.027905796 9 1 -0.000090138 -0.000083003 -0.000088630 10 1 -0.000177267 0.000129065 0.000061796 11 1 -0.000177268 -0.000129066 0.000061795 12 1 -0.000090139 0.000083003 -0.000088630 13 1 0.002087527 -0.001617161 -0.000798073 14 1 0.002087528 0.001617161 -0.000798071 15 1 -0.002123714 -0.001728638 0.002733331 16 1 -0.002123714 0.001728637 0.002733333 17 8 -0.001062191 0.000000016 -0.014790169 18 8 0.008945533 -0.000000023 0.002989388 19 16 0.045816909 0.000000022 -0.051472544 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472544 RMS 0.012941301 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003170103 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95418 # 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 0.724054 -0.709372 -0.640410 2 6 0 0.724054 0.709372 -0.640410 3 6 0 1.831268 1.408380 -0.096801 4 6 0 2.903699 0.707628 0.424532 5 6 0 2.903699 -0.707629 0.424532 6 6 0 1.831268 -1.408380 -0.096802 7 6 0 -0.561501 -1.331714 -0.901171 8 6 0 -0.561501 1.331715 -0.901170 9 1 0 1.820489 2.496777 -0.085100 10 1 0 3.755758 1.236766 0.849160 11 1 0 3.755758 -1.236767 0.849159 12 1 0 1.820489 -2.496778 -0.085101 13 1 0 -1.030400 -1.157713 -1.872725 14 1 0 -1.030400 1.157714 -1.872725 15 1 0 -0.659053 2.383231 -0.642356 16 1 0 -0.659053 -2.383231 -0.642358 17 8 0 -1.384892 -0.000001 1.682550 18 8 0 -3.060610 0.000001 -0.188640 19 16 0 -1.697403 0.000000 0.274205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418744 0.000000 3 C 2.450777 1.417761 0.000000 4 C 2.809421 2.425893 1.383094 0.000000 5 C 2.425893 2.809421 2.428866 1.415257 0.000000 6 C 1.417761 2.450777 2.816760 2.428866 1.383094 7 C 1.451880 2.426248 3.725650 4.233677 3.762257 8 C 2.426248 1.451880 2.525516 3.762257 4.233677 9 H 3.433647 2.169184 1.088514 2.152701 3.420715 10 H 3.898397 3.418800 2.151268 1.089173 2.164944 11 H 3.418800 3.898397 3.405187 2.164944 1.089173 12 H 2.169184 3.433647 3.905190 3.420715 2.152701 13 H 2.190369 2.843012 4.234133 4.922807 4.577893 14 H 2.843012 2.190369 3.377259 4.577893 4.922807 15 H 3.387799 2.171357 2.729407 4.079105 4.835790 16 H 2.171357 3.387799 4.568987 4.835790 4.079105 17 O 3.216676 3.216676 3.936155 4.524971 4.524971 18 O 3.876981 3.876981 5.091408 6.037359 6.037359 19 S 2.683875 2.683875 3.817421 4.657626 4.657626 6 7 8 9 10 6 C 0.000000 7 C 2.525516 0.000000 8 C 3.725650 2.663429 0.000000 9 H 3.905190 4.582270 2.774386 0.000000 10 H 3.405187 5.319725 4.659548 2.491131 0.000000 11 H 2.151268 4.659548 5.319724 4.307836 2.473533 12 H 1.088514 2.774386 4.582270 4.993555 4.307836 13 H 3.377259 1.092731 2.713123 4.967743 6.004123 14 H 4.234133 2.713123 1.092731 3.621638 5.506560 15 H 4.568987 3.725228 1.087285 2.543925 4.798912 16 H 2.729407 1.087285 3.725228 5.502104 5.900810 17 O 3.936155 3.021101 3.021101 4.430909 5.352608 18 O 5.091409 2.920053 2.920053 5.483588 7.004961 19 S 3.817421 2.108375 2.108375 4.328806 5.621132 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 5.506560 3.621638 0.000000 14 H 6.004123 4.967744 2.315427 0.000000 15 H 5.900810 5.502104 3.766961 1.775837 0.000000 16 H 4.798912 2.543925 1.775837 3.766961 4.766462 17 O 5.352607 4.430909 3.755788 3.755789 3.407613 18 O 7.004961 5.483589 2.880659 2.880659 3.413667 19 S 5.621132 4.328807 2.528735 2.528735 2.756456 16 17 18 19 16 H 0.000000 17 O 3.407613 0.000000 18 O 3.413668 2.511849 0.000000 19 S 2.756456 1.442602 1.439638 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): 2.1459301 0.7165974 0.6668459 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 340.2460262658 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 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) = -0.285176401990E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 0.002663557 0.001089701 0.007978485 2 6 0.002663561 -0.001089700 0.007978487 3 6 -0.002884118 -0.000472462 -0.004838596 4 6 0.002025505 -0.003627964 -0.001070193 5 6 0.002025503 0.003627961 -0.001070195 6 6 -0.002884125 0.000472467 -0.004838597 7 6 -0.029158403 0.021879475 0.028908723 8 6 -0.029158397 -0.021879490 0.028908713 9 1 -0.000066942 -0.000059734 -0.000099434 10 1 -0.000175221 0.000134481 0.000051037 11 1 -0.000175221 -0.000134482 0.000051036 12 1 -0.000066943 0.000059734 -0.000099434 13 1 0.001892477 -0.001608121 -0.000441888 14 1 0.001892477 0.001608121 -0.000441886 15 1 -0.002239626 -0.001783815 0.002891917 16 1 -0.002239626 0.001783813 0.002891919 17 8 -0.000599634 0.000000017 -0.016186422 18 8 0.009746067 -0.000000025 0.002671281 19 16 0.046739109 0.000000022 -0.053244954 ------------------------------------------------------------------- Cartesian Forces: Max 0.053244954 RMS 0.013247917 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669879 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19846 # 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 0.724989 -0.709008 -0.636822 2 6 0 0.724989 0.709008 -0.636822 3 6 0 1.830056 1.408227 -0.098897 4 6 0 2.904565 0.706116 0.424001 5 6 0 2.904565 -0.706116 0.424000 6 6 0 1.830056 -1.408227 -0.098897 7 6 0 -0.574088 -1.322176 -0.888397 8 6 0 -0.574088 1.322176 -0.888396 9 1 0 1.820208 2.496531 -0.085655 10 1 0 3.754867 1.237464 0.849377 11 1 0 3.754867 -1.237465 0.849376 12 1 0 1.820208 -2.496531 -0.085656 13 1 0 -1.021400 -1.165917 -1.874627 14 1 0 -1.021400 1.165919 -1.874626 15 1 0 -0.670862 2.373931 -0.626995 16 1 0 -0.670862 -2.373930 -0.626997 17 8 0 -1.385001 -0.000001 1.677059 18 8 0 -3.057316 0.000001 -0.187837 19 16 0 -1.689738 0.000000 0.265413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448105 1.414017 0.000000 4 C 2.806861 2.424026 1.385984 0.000000 5 C 2.424026 2.806861 2.428670 1.412232 0.000000 6 C 1.414017 2.448105 2.816454 2.428670 1.385984 7 C 1.458378 2.424170 3.722676 4.235255 3.768679 8 C 2.424170 1.458378 2.531921 3.768679 4.235255 9 H 3.432021 2.167609 1.088429 2.154337 3.419434 10 H 3.895857 3.415877 2.152506 1.089169 2.163669 11 H 3.415877 3.895857 3.406436 2.163669 1.089169 12 H 2.167609 3.432021 3.904793 3.419434 2.154337 13 H 2.188790 2.845590 4.232049 4.919492 4.572560 14 H 2.845590 2.188790 3.367897 4.572560 4.919492 15 H 3.384229 2.172663 2.732409 4.082876 4.834765 16 H 2.172663 3.384229 4.564887 4.834766 4.082876 17 O 3.210730 3.210731 3.933664 4.524282 4.524282 18 O 3.874289 3.874289 5.086985 6.034648 6.034648 19 S 2.673504 2.673504 3.808513 4.650953 4.650954 6 7 8 9 10 6 C 0.000000 7 C 2.531921 0.000000 8 C 3.722676 2.644352 0.000000 9 H 3.904793 4.578163 2.784988 0.000000 10 H 3.406436 5.320852 4.665499 2.490470 0.000000 11 H 2.152506 4.665499 5.320852 4.308122 2.474929 12 H 1.088429 2.784988 4.578163 4.993063 4.308122 13 H 3.367897 1.094145 2.713549 4.968772 6.000764 14 H 4.232049 2.713549 1.094145 3.611881 5.498912 15 H 4.564887 3.706602 1.088064 2.552158 4.801907 16 H 2.732410 1.088064 3.706602 5.497261 5.899909 17 O 3.933663 2.997881 2.997881 4.428679 5.351132 18 O 5.086985 2.899200 2.899199 5.480269 7.000926 19 S 3.808513 2.079447 2.079447 4.321532 5.613916 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 5.498913 3.611882 0.000000 14 H 6.000764 4.968772 2.331836 0.000000 15 H 5.899909 5.497261 3.769613 1.771653 0.000000 16 H 4.801907 2.552158 1.771653 3.769613 4.747861 17 O 5.351132 4.428678 3.755801 3.755801 3.384407 18 O 7.000927 5.480270 2.889565 2.889564 3.394638 19 S 5.613916 4.321532 2.527016 2.527016 2.733139 16 17 18 19 16 H 0.000000 17 O 3.384406 0.000000 18 O 3.394639 2.504890 0.000000 19 S 2.733139 1.444164 1.440731 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): 2.1629585 0.7185477 0.6681885 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 340.5735023633 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 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) = -0.345371287465E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 0.001472885 0.000501500 0.008404334 2 6 0.001472888 -0.000501499 0.008404335 3 6 -0.002612083 -0.000213136 -0.004712558 4 6 0.001919209 -0.003243064 -0.001374153 5 6 0.001919207 0.003243061 -0.001374155 6 6 -0.002612090 0.000213140 -0.004712558 7 6 -0.028297715 0.021714317 0.029268403 8 6 -0.028297706 -0.021714330 0.029268393 9 1 -0.000042700 -0.000034953 -0.000114587 10 1 -0.000166655 0.000134453 0.000031711 11 1 -0.000166655 -0.000134454 0.000031710 12 1 -0.000042701 0.000034953 -0.000114586 13 1 0.001634185 -0.001566268 -0.000083713 14 1 0.001634185 0.001566268 -0.000083712 15 1 -0.002299439 -0.001790126 0.003003317 16 1 -0.002299440 0.001790125 0.003003319 17 8 -0.000044495 0.000000019 -0.017276297 18 8 0.010319297 -0.000000025 0.002207375 19 16 0.046509822 0.000000020 -0.053776580 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776580 RMS 0.013248363 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283909 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44274 # 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 0.725410 -0.708871 -0.633020 2 6 0 0.725410 0.708871 -0.633020 3 6 0 1.828953 1.408187 -0.100940 4 6 0 2.905383 0.704768 0.423324 5 6 0 2.905383 -0.704768 0.423324 6 6 0 1.828953 -1.408187 -0.100941 7 6 0 -0.586325 -1.312724 -0.875435 8 6 0 -0.586325 1.312725 -0.875435 9 1 0 1.820048 2.496411 -0.086309 10 1 0 3.754024 1.238158 0.849473 11 1 0 3.754024 -1.238158 0.849472 12 1 0 1.820048 -2.496411 -0.086310 13 1 0 -1.013710 -1.173973 -1.874662 14 1 0 -1.013710 1.173974 -1.874661 15 1 0 -0.682989 2.364597 -0.610973 16 1 0 -0.682989 -2.364597 -0.610974 17 8 0 -1.384914 -0.000001 1.671189 18 8 0 -3.053829 0.000001 -0.187199 19 16 0 -1.682100 0.000000 0.256515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445987 1.410659 0.000000 4 C 2.804732 2.422429 1.388651 0.000000 5 C 2.422429 2.804732 2.428607 1.409536 0.000000 6 C 1.410659 2.445987 2.816374 2.428607 1.388651 7 C 1.464258 2.422037 3.719781 4.236635 3.774707 8 C 2.422037 1.464258 2.538213 3.774706 4.236635 9 H 3.430883 2.166200 1.088359 2.155844 3.418366 10 H 3.893740 3.413273 2.153623 1.089174 2.162581 11 H 3.413273 3.893740 3.407686 2.162581 1.089174 12 H 2.166200 3.430883 3.904635 3.418366 2.155844 13 H 2.186901 2.848037 4.230175 4.916269 4.567295 14 H 2.848037 2.186901 3.358821 4.567295 4.916269 15 H 3.380870 2.173822 2.735820 4.086712 4.833962 16 H 2.173822 3.380870 4.561128 4.833962 4.086712 17 O 3.203957 3.203958 3.930951 4.523329 4.523329 18 O 3.870905 3.870905 5.082519 6.031720 6.031720 19 S 2.662682 2.662682 3.799771 4.644299 4.644299 6 7 8 9 10 6 C 0.000000 7 C 2.538213 0.000000 8 C 3.719781 2.625449 0.000000 9 H 3.904635 4.574152 2.795436 0.000000 10 H 3.407686 5.321742 4.671134 2.489810 0.000000 11 H 2.153623 4.671135 5.321742 4.308475 2.476316 12 H 1.088359 2.795436 4.574152 4.992822 4.308475 13 H 3.358821 1.095611 2.713813 4.969921 5.997548 14 H 4.230175 2.713813 1.095611 3.602392 5.491477 15 H 4.561128 3.688086 1.088907 2.560828 4.805086 16 H 2.735820 1.088907 3.688086 5.492710 5.899138 17 O 3.930951 2.974270 2.974270 4.426358 5.349480 18 O 5.082519 2.878454 2.878453 5.476944 6.996756 19 S 3.799771 2.050678 2.050678 4.314468 5.606788 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 5.491477 3.602392 0.000000 14 H 5.997548 4.969921 2.347947 0.000000 15 H 5.899138 5.492710 3.771971 1.767447 0.000000 16 H 4.805086 2.560828 1.767447 3.771971 4.729194 17 O 5.349480 4.426358 3.753540 3.753540 3.360399 18 O 6.996756 5.476945 2.896175 2.896175 3.375172 19 S 5.606788 4.314468 2.523267 2.523266 2.709627 16 17 18 19 16 H 0.000000 17 O 3.360399 0.000000 18 O 3.375173 2.497776 0.000000 19 S 2.709627 1.445552 1.441709 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): 2.1803407 0.7205784 0.6695328 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 340.9140044769 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 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) = -0.404810847099E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9988 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000326852 0.000067838 0.008745201 2 6 0.000326856 -0.000067838 0.008745202 3 6 -0.002329945 0.000039389 -0.004492652 4 6 0.001763725 -0.002809155 -0.001690582 5 6 0.001763723 0.002809153 -0.001690584 6 6 -0.002329952 -0.000039385 -0.004492652 7 6 -0.026873132 0.020923902 0.029046437 8 6 -0.026873122 -0.020923913 0.029046426 9 1 -0.000019712 -0.000010750 -0.000133968 10 1 -0.000152760 0.000129465 0.000004139 11 1 -0.000152760 -0.000129466 0.000004138 12 1 -0.000019712 0.000010750 -0.000133968 13 1 0.001343799 -0.001508910 0.000247032 14 1 0.001343799 0.001508910 0.000247033 15 1 -0.002303062 -0.001750175 0.003070452 16 1 -0.002303062 0.001750174 0.003070454 17 8 0.000581964 0.000000019 -0.018036528 18 8 0.010654621 -0.000000025 0.001612161 19 16 0.045251880 0.000000018 -0.053167741 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167741 RMS 0.012977564 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= -0.0000930312 Current lowest Hessian eigenvalue = 0.0004008775 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994059 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68702 # 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 0.725338 -0.708899 -0.628960 2 6 0 0.725338 0.708900 -0.628960 3 6 0 1.827944 1.408256 -0.102931 4 6 0 2.906147 0.703581 0.422480 5 6 0 2.906147 -0.703581 0.422480 6 6 0 1.827944 -1.408256 -0.102931 7 6 0 -0.598196 -1.303462 -0.862285 8 6 0 -0.598195 1.303462 -0.862284 9 1 0 1.819999 2.496412 -0.087099 10 1 0 3.753242 1.238834 0.849400 11 1 0 3.753242 -1.238835 0.849399 12 1 0 1.819999 -2.496412 -0.087101 13 1 0 -1.007353 -1.181977 -1.872962 14 1 0 -1.007353 1.181978 -1.872961 15 1 0 -0.695373 2.355299 -0.594189 16 1 0 -0.695374 -2.355298 -0.594190 17 8 0 -1.384600 -0.000001 1.664929 18 8 0 -3.050157 0.000001 -0.186766 19 16 0 -1.674513 0.000000 0.247528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444339 1.407674 0.000000 4 C 2.802955 2.421050 1.391095 0.000000 5 C 2.421050 2.802955 2.428670 1.407163 0.000000 6 C 1.407674 2.444339 2.816513 2.428670 1.391095 7 C 1.469587 2.419872 3.717013 4.237837 3.780330 8 C 2.419872 1.469587 2.544357 3.780330 4.237837 9 H 3.430148 2.164970 1.088300 2.157228 3.417506 10 H 3.891968 3.410950 2.154625 1.089186 2.161668 11 H 3.410950 3.891968 3.408929 2.161668 1.089186 12 H 2.164970 3.430148 3.904709 3.417506 2.157228 13 H 2.184848 2.850469 4.228620 4.913234 4.562170 14 H 2.850469 2.184848 3.350093 4.562170 4.913234 15 H 3.377712 2.174916 2.739590 4.090567 4.833354 16 H 2.174916 3.377712 4.557720 4.833354 4.090567 17 O 3.196295 3.196295 3.927971 4.522081 4.522081 18 O 3.866838 3.866838 5.078000 6.028579 6.028579 19 S 2.651425 2.651425 3.791202 4.637680 4.637680 6 7 8 9 10 6 C 0.000000 7 C 2.544357 0.000000 8 C 3.717013 2.606923 0.000000 9 H 3.904709 4.570297 2.805656 0.000000 10 H 3.408929 5.322419 4.676436 2.489169 0.000000 11 H 2.154625 4.676436 5.322419 4.308890 2.477669 12 H 1.088300 2.805656 4.570298 4.992825 4.308890 13 H 3.350093 1.097103 2.714090 4.971295 5.994568 14 H 4.228620 2.714090 1.097103 3.593182 5.484319 15 H 4.557720 3.669856 1.089807 2.569854 4.808391 16 H 2.739590 1.089807 3.669856 5.488473 5.898468 17 O 3.927971 2.950297 2.950297 4.423928 5.347637 18 O 5.078000 2.857876 2.857876 5.473612 6.992467 19 S 3.791202 2.022166 2.022166 4.307628 5.599775 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 5.484319 3.593182 0.000000 14 H 5.994568 4.971295 2.363955 0.000000 15 H 5.898468 5.488473 3.774243 1.763312 0.000000 16 H 4.808391 2.569855 1.763312 3.774243 4.710597 17 O 5.347637 4.423927 3.749140 3.749140 3.335578 18 O 6.992467 5.473613 2.900582 2.900581 3.355358 19 S 5.599775 4.307629 2.517667 2.517667 2.686007 16 17 18 19 16 H 0.000000 17 O 3.335578 0.000000 18 O 3.355359 2.490553 0.000000 19 S 2.686007 1.446746 1.442570 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): 2.1980463 0.7226920 0.6708752 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 341.2668030074 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 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) = -0.462404145095E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9987 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 -0.000715704 -0.000225230 0.009008922 2 6 -0.000715699 0.000225230 0.009008923 3 6 -0.002061453 0.000268708 -0.004202418 4 6 0.001573646 -0.002362560 -0.002010834 5 6 0.001573644 0.002362558 -0.002010836 6 6 -0.002061460 -0.000268704 -0.004202419 7 6 -0.024991553 0.019552812 0.028289977 8 6 -0.024991542 -0.019552821 0.028289967 9 1 0.000000578 0.000011466 -0.000157005 10 1 -0.000134484 0.000120157 -0.000031356 11 1 -0.000134484 -0.000120158 -0.000031357 12 1 0.000000577 -0.000011466 -0.000157005 13 1 0.001047343 -0.001449984 0.000531637 14 1 0.001047343 0.001449983 0.000531639 15 1 -0.002251548 -0.001667017 0.003095792 16 1 -0.002251548 0.001667016 0.003095794 17 8 0.001259439 0.000000019 -0.018446790 18 8 0.010745168 -0.000000026 0.000899850 19 16 0.043061737 0.000000016 -0.051502480 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502480 RMS 0.012462535 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786105 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93130 # 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 0.724790 -0.709044 -0.624583 2 6 0 0.724790 0.709045 -0.624583 3 6 0 1.827007 1.408432 -0.104870 4 6 0 2.906853 0.702546 0.421440 5 6 0 2.906853 -0.702547 0.421439 6 6 0 1.827007 -1.408432 -0.104871 7 6 0 -0.609680 -1.294507 -0.848944 8 6 0 -0.609680 1.294508 -0.848943 9 1 0 1.820054 2.496532 -0.088071 10 1 0 3.752536 1.239482 0.849098 11 1 0 3.752536 -1.239483 0.849097 12 1 0 1.820054 -2.496532 -0.088073 13 1 0 -1.002308 -1.190087 -1.869656 14 1 0 -1.002308 1.190089 -1.869655 15 1 0 -0.707947 2.346113 -0.576513 16 1 0 -0.707947 -2.346112 -0.576514 17 8 0 -1.384019 -0.000001 1.658265 18 8 0 -3.046308 0.000001 -0.186586 19 16 0 -1.667008 0.000000 0.238467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443091 1.405036 0.000000 4 C 2.801456 2.419836 1.393321 0.000000 5 C 2.419836 2.801455 2.428848 1.405093 0.000000 6 C 1.405036 2.443090 2.816864 2.428848 1.393321 7 C 1.474420 2.417720 3.714428 4.238880 3.785538 8 C 2.417720 1.474420 2.550307 3.785538 4.238880 9 H 3.429747 2.163922 1.088252 2.158499 3.416846 10 H 3.890467 3.408862 2.155518 1.089206 2.160913 11 H 3.408862 3.890467 3.410156 2.160913 1.089206 12 H 2.163922 3.429747 3.905006 3.416846 2.158499 13 H 2.182768 2.853029 4.227505 4.910471 4.557231 14 H 2.853029 2.182768 3.341731 4.557231 4.910471 15 H 3.374763 2.176014 2.743662 4.094386 4.832909 16 H 2.176014 3.374763 4.554673 4.832909 4.094386 17 O 3.187666 3.187666 3.924668 4.520497 4.520497 18 O 3.862093 3.862093 5.073417 6.025230 6.025230 19 S 2.639753 2.639753 3.782817 4.631118 4.631118 6 7 8 9 10 6 C 0.000000 7 C 2.550307 0.000000 8 C 3.714428 2.589015 0.000000 9 H 3.905006 4.566674 2.815563 0.000000 10 H 3.410156 5.322910 4.681378 2.488563 0.000000 11 H 2.155518 4.681378 5.322910 4.309359 2.478965 12 H 1.088252 2.815563 4.566674 4.993064 4.309359 13 H 3.341731 1.098596 2.714632 4.973020 5.991909 14 H 4.227505 2.714632 1.098596 3.584210 5.477463 15 H 4.554673 3.652121 1.090755 2.579145 4.811746 16 H 2.743662 1.090755 3.652121 5.484575 5.897861 17 O 3.924668 2.925995 2.925995 4.421363 5.345584 18 O 5.073417 2.837539 2.837538 5.470270 6.988078 19 S 3.782817 1.994030 1.994030 4.301035 5.592910 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 5.477463 3.584210 0.000000 14 H 5.991909 4.973021 2.380176 0.000000 15 H 5.897860 5.484575 3.776715 1.759335 0.000000 16 H 4.811746 2.579145 1.759335 3.776715 4.692225 17 O 5.345583 4.421362 3.742758 3.742758 3.309917 18 O 6.988078 5.470270 2.902925 2.902924 3.335299 19 S 5.592910 4.301035 2.510442 2.510441 2.662374 16 17 18 19 16 H 0.000000 17 O 3.309917 0.000000 18 O 3.335300 2.483280 0.000000 19 S 2.662374 1.447725 1.443308 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): 2.2160328 0.7248919 0.6722106 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 341.6309325706 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 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) = -0.517176645802E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9985 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-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 -0.001619388 -0.000403264 0.009195397 2 6 -0.001619383 0.000403264 0.009195399 3 6 -0.001820470 0.000464063 -0.003858792 4 6 0.001362446 -0.001929359 -0.002326887 5 6 0.001362444 0.001929357 -0.002326890 6 6 -0.001820477 -0.000464059 -0.003858793 7 6 -0.022732879 0.017647296 0.027036785 8 6 -0.022732867 -0.017647303 0.027036774 9 1 0.000017424 0.000030598 -0.000182735 10 1 -0.000112352 0.000107325 -0.000074372 11 1 -0.000112352 -0.000107326 -0.000074373 12 1 0.000017423 -0.000030598 -0.000182736 13 1 0.000765822 -0.001399972 0.000759272 14 1 0.000765823 0.001399972 0.000759273 15 1 -0.002146571 -0.001544055 0.003081038 16 1 -0.002146572 0.001544054 0.003081040 17 8 0.001967325 0.000000019 -0.018487855 18 8 0.010585896 -0.000000025 0.000085162 19 16 0.040018708 0.000000014 -0.048856707 ------------------------------------------------------------------- Cartesian Forces: Max 0.048856707 RMS 0.011726010 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652137 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17557 # 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 0.723773 -0.709270 -0.619816 2 6 0 0.723773 0.709270 -0.619815 3 6 0 1.826119 1.408712 -0.106761 4 6 0 2.907499 0.701653 0.420163 5 6 0 2.907499 -0.701654 0.420163 6 6 0 1.826119 -1.408712 -0.106762 7 6 0 -0.620748 -1.286011 -0.835407 8 6 0 -0.620748 1.286012 -0.835406 9 1 0 1.820204 2.496766 -0.089276 10 1 0 3.751924 1.240089 0.848488 11 1 0 3.751924 -1.240090 0.848487 12 1 0 1.820204 -2.496766 -0.089278 13 1 0 -0.998516 -1.198532 -1.864864 14 1 0 -0.998516 1.198533 -1.864864 15 1 0 -0.720625 2.337133 -0.557772 16 1 0 -0.720625 -2.337132 -0.557774 17 8 0 -1.383120 -0.000001 1.651177 18 8 0 -3.042291 0.000001 -0.186726 19 16 0 -1.659625 0.000000 0.229350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442179 1.402715 0.000000 4 C 2.800165 2.418734 1.395336 0.000000 5 C 2.418734 2.800165 2.429130 1.403307 0.000000 6 C 1.402715 2.442179 2.817423 2.429130 1.395336 7 C 1.478799 2.415650 3.712090 4.239787 3.790311 8 C 2.415650 1.478799 2.556000 3.790311 4.239787 9 H 3.429621 2.163048 1.088211 2.159669 3.416377 10 H 3.889167 3.406961 2.156307 1.089233 2.160297 11 H 3.406961 3.889167 3.411359 2.160297 1.089233 12 H 2.163048 3.429621 3.905521 3.416377 2.159669 13 H 2.180781 2.855895 4.226963 4.908056 4.552493 14 H 2.855895 2.180781 3.333717 4.552493 4.908056 15 H 3.372047 2.177170 2.747959 4.098101 4.832583 16 H 2.177170 3.372047 4.551996 4.832584 4.098101 17 O 3.177966 3.177966 3.920974 4.518532 4.518532 18 O 3.856665 3.856665 5.068755 6.021680 6.021681 19 S 2.627686 2.627686 3.774633 4.624646 4.624646 6 7 8 9 10 6 C 0.000000 7 C 2.556001 0.000000 8 C 3.712090 2.572023 0.000000 9 H 3.905521 4.563372 2.825046 0.000000 10 H 3.411359 5.323246 4.685922 2.488007 0.000000 11 H 2.156307 4.685922 5.323246 4.309877 2.480179 12 H 1.088211 2.825046 4.563372 4.993533 4.309877 13 H 3.333717 1.100066 2.715778 4.975252 5.989644 14 H 4.226963 2.715778 1.100066 3.575375 5.470895 15 H 4.551996 3.635138 1.091747 2.588587 4.815056 16 H 2.747960 1.091747 3.635138 5.481047 5.897269 17 O 3.920973 2.901401 2.901402 4.418632 5.343296 18 O 5.068755 2.817531 2.817531 5.466918 6.983613 19 S 3.774633 1.966417 1.966417 4.294715 5.586235 11 12 13 14 15 11 H 0.000000 12 H 2.488007 0.000000 13 H 5.470895 3.575375 0.000000 14 H 5.989644 4.975252 2.397065 0.000000 15 H 5.897269 5.481047 3.779767 1.755597 0.000000 16 H 4.815056 2.588587 1.755597 3.779767 4.674265 17 O 5.343296 4.418632 3.734561 3.734561 3.283375 18 O 6.983613 5.466919 2.903385 2.903384 3.315116 19 S 5.586235 4.294715 2.501855 2.501855 2.638839 16 17 18 19 16 H 0.000000 17 O 3.283374 0.000000 18 O 3.315117 2.476032 0.000000 19 S 2.638839 1.448463 1.443913 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): 2.2342398 0.7271829 0.6735319 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 342.0050834441 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 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) = -0.568256220968E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9983 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 -0.002363407 -0.000494183 0.009297759 2 6 -0.002363402 0.000494182 0.009297760 3 6 -0.001613356 0.000618668 -0.003473501 4 6 0.001143362 -0.001527638 -0.002630695 5 6 0.001143360 0.001527636 -0.002630697 6 6 -0.001613362 -0.000618664 -0.003473503 7 6 -0.020162545 0.015260983 0.025322005 8 6 -0.020162533 -0.015260988 0.025321995 9 1 0.000030596 0.000046062 -0.000209801 10 1 -0.000086640 0.000091762 -0.000124540 11 1 -0.000086640 -0.000091762 -0.000124541 12 1 0.000030595 -0.000046062 -0.000209801 13 1 0.000515773 -0.001365960 0.000924740 14 1 0.000515774 0.001365960 0.000924741 15 1 -0.001990219 -0.001385251 0.003026880 16 1 -0.001990220 0.001385250 0.003026881 17 8 0.002683066 0.000000019 -0.018140912 18 8 0.010172730 -0.000000025 -0.000815639 19 16 0.036197066 0.000000012 -0.045309131 ------------------------------------------------------------------- Cartesian Forces: Max 0.045309131 RMS 0.010790542 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592524 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41984 # 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 0.722284 -0.709552 -0.614562 2 6 0 0.722284 0.709552 -0.614562 3 6 0 1.825255 1.409093 -0.108604 4 6 0 2.908084 0.700891 0.418598 5 6 0 2.908084 -0.700891 0.418598 6 6 0 1.825255 -1.409093 -0.108605 7 6 0 -0.631350 -1.278167 -0.821665 8 6 0 -0.631349 1.278168 -0.821664 9 1 0 1.820446 2.497114 -0.090778 10 1 0 3.751439 1.240643 0.847458 11 1 0 3.751439 -1.240644 0.847457 12 1 0 1.820446 -2.497114 -0.090780 13 1 0 -0.995885 -1.207628 -1.858685 14 1 0 -0.995885 1.207629 -1.858684 15 1 0 -0.733295 2.328478 -0.537738 16 1 0 -0.733296 -2.328478 -0.537740 17 8 0 -1.381834 -0.000001 1.643644 18 8 0 -3.038119 0.000001 -0.187276 19 16 0 -1.652421 0.000000 0.220201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419104 0.000000 3 C 2.441556 1.400677 0.000000 4 C 2.799016 2.417689 1.397144 0.000000 5 C 2.417689 2.799016 2.429505 1.401782 0.000000 6 C 1.400677 2.441556 2.818186 2.429505 1.397144 7 C 1.482747 2.413761 3.710085 4.240580 3.794614 8 C 2.413761 1.482747 2.561348 3.794614 4.240580 9 H 3.429725 2.162334 1.088178 2.160750 3.416088 10 H 3.888000 3.405193 2.156992 1.089266 2.159797 11 H 3.405193 3.888000 3.412527 2.159797 1.089266 12 H 2.162334 3.429725 3.906250 3.416088 2.160750 13 H 2.178996 2.859287 4.227155 4.906061 4.547942 14 H 2.859288 2.178996 3.325988 4.547942 4.906061 15 H 3.369605 2.178425 2.752382 4.101618 4.832319 16 H 2.178425 3.369605 4.549700 4.832319 4.101618 17 O 3.167060 3.167060 3.916802 4.516126 4.516125 18 O 3.850541 3.850541 5.064004 6.017946 6.017946 19 S 2.615247 2.615247 3.766681 4.618314 4.618314 6 7 8 9 10 6 C 0.000000 7 C 2.561348 0.000000 8 C 3.710085 2.556335 0.000000 9 H 3.906250 4.560509 2.833959 0.000000 10 H 3.412527 5.323459 4.690012 2.487517 0.000000 11 H 2.156992 4.690012 5.323459 4.310435 2.481286 12 H 1.088178 2.833959 4.560509 4.994228 4.310435 13 H 3.325988 1.101486 2.717991 4.978185 5.987848 14 H 4.227155 2.717991 1.101486 3.566508 5.464557 15 H 4.549700 3.619240 1.092776 2.598039 4.818195 16 H 2.752382 1.092776 3.619240 5.477929 5.896630 17 O 3.916802 2.876575 2.876575 4.415699 5.340750 18 O 5.064005 2.797982 2.797981 5.463565 6.979110 19 S 3.766681 1.939532 1.939532 4.288717 5.579817 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 5.464557 3.566508 0.000000 14 H 5.987848 4.978185 2.415257 0.000000 15 H 5.896630 5.477929 3.783900 1.752185 0.000000 16 H 4.818195 2.598039 1.752185 3.783900 4.656956 17 O 5.340749 4.415699 3.724731 3.724731 3.255894 18 O 6.979110 5.463565 2.902187 2.902187 3.294972 19 S 5.579817 4.288717 2.492222 2.492222 2.615545 16 17 18 19 16 H 0.000000 17 O 3.255893 0.000000 18 O 3.294973 2.468916 0.000000 19 S 2.615545 1.448933 1.444367 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): 2.2525762 0.7295706 0.6748281 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 342.3873091882 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 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) = -0.614881236443E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9982 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 -0.002935185 -0.000523650 0.009302989 2 6 -0.002935180 0.000523650 0.009302990 3 6 -0.001440699 0.000728485 -0.003054467 4 6 0.000930321 -0.001169350 -0.002913711 5 6 0.000930318 0.001169347 -0.002913713 6 6 -0.001440706 -0.000728482 -0.003054469 7 6 -0.017344297 0.012465151 0.023186890 8 6 -0.017344284 -0.012465153 0.023186881 9 1 0.000040195 0.000057444 -0.000236397 10 1 -0.000057344 0.000074290 -0.000181340 11 1 -0.000057345 -0.000074291 -0.000181340 12 1 0.000040194 -0.000057443 -0.000236398 13 1 0.000309821 -0.001351534 0.001026953 14 1 0.000309821 0.001351534 0.001026953 15 1 -0.001785113 -0.001195639 0.002932822 16 1 -0.001785114 0.001195638 0.002932823 17 8 0.003379692 0.000000018 -0.017388823 18 8 0.009503228 -0.000000024 -0.001782958 19 16 0.031681678 0.000000010 -0.040955684 ------------------------------------------------------------------- Cartesian Forces: Max 0.040955684 RMS 0.009683441 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616229 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66409 # 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 0.720304 -0.709874 -0.608700 2 6 0 0.720304 0.709874 -0.608700 3 6 0 1.824386 1.409576 -0.110397 4 6 0 2.908612 0.700246 0.416672 5 6 0 2.908612 -0.700247 0.416671 6 6 0 1.824386 -1.409576 -0.110398 7 6 0 -0.641400 -1.271238 -0.807718 8 6 0 -0.641400 1.271239 -0.807718 9 1 0 1.820776 2.497574 -0.092655 10 1 0 3.751130 1.241128 0.845850 11 1 0 3.751130 -1.241128 0.845849 12 1 0 1.820776 -2.497574 -0.092656 13 1 0 -0.994277 -1.217807 -1.851193 14 1 0 -0.994277 1.217808 -1.851192 15 1 0 -0.745791 2.320311 -0.516121 16 1 0 -0.745791 -2.320311 -0.516123 17 8 0 -1.380071 -0.000001 1.635647 18 8 0 -3.033818 0.000001 -0.188366 19 16 0 -1.645484 0.000000 0.211053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419748 0.000000 3 C 2.441182 1.398887 0.000000 4 C 2.797949 2.416645 1.398748 0.000000 5 C 2.416645 2.797949 2.429959 1.400493 0.000000 6 C 1.398887 2.441182 2.819152 2.429959 1.398748 7 C 1.486262 2.412188 3.708520 4.241281 3.798387 8 C 2.412188 1.486262 2.566222 3.798387 4.241281 9 H 3.430024 2.161762 1.088149 2.161756 3.415971 10 H 3.886905 3.403506 2.157574 1.089304 2.159390 11 H 3.403506 3.886905 3.413647 2.159390 1.089304 12 H 2.161762 3.430024 3.907192 3.415971 2.161756 13 H 2.177515 2.863482 4.228282 4.904557 4.543525 14 H 2.863482 2.177515 3.318434 4.543525 4.904557 15 H 3.367496 2.179797 2.756785 4.104799 4.832032 16 H 2.179797 3.367496 4.547800 4.832032 4.104799 17 O 3.154773 3.154773 3.912048 4.513209 4.513208 18 O 3.843701 3.843700 5.059162 6.014057 6.014058 19 S 2.602473 2.602473 3.759020 4.612203 4.612203 6 7 8 9 10 6 C 0.000000 7 C 2.566222 0.000000 8 C 3.708520 2.542477 0.000000 9 H 3.907192 4.558243 2.842099 0.000000 10 H 3.413647 5.323588 4.693561 2.487110 0.000000 11 H 2.157574 4.693561 5.323588 4.311027 2.482256 12 H 1.088149 2.842099 4.558243 4.995149 4.311027 13 H 3.318434 1.102822 2.721894 4.982072 5.986593 14 H 4.228283 2.721894 1.102822 3.557356 5.458340 15 H 4.547799 3.604879 1.093837 2.607300 4.820986 16 H 2.756785 1.093837 3.604879 5.475273 5.895856 17 O 3.912048 2.851616 2.851616 4.412520 5.337922 18 O 5.059163 2.779084 2.779084 5.460231 6.974634 19 S 3.759020 1.913668 1.913668 4.283115 5.573761 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 5.458340 3.557356 0.000000 14 H 5.986593 4.982072 2.435614 0.000000 15 H 5.895856 5.475273 3.789781 1.749192 0.000000 16 H 4.820986 2.607301 1.749192 3.789781 4.640622 17 O 5.337921 4.412520 3.713481 3.713481 3.227424 18 O 6.974634 5.460231 2.899616 2.899615 3.275108 19 S 5.573761 4.283115 2.481931 2.481930 2.592696 16 17 18 19 16 H 0.000000 17 O 3.227423 0.000000 18 O 3.275108 2.462093 0.000000 19 S 2.592696 1.449107 1.444648 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): 2.2708967 0.7320595 0.6760815 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 342.7744483027 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 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) = -0.656436922206E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9981 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.003325743 -0.000512704 0.009192249 2 6 -0.003325737 0.000512704 0.009192250 3 6 -0.001298113 0.000791065 -0.002607379 4 6 0.000738806 -0.000861797 -0.003166302 5 6 0.000738803 0.000861795 -0.003166305 6 6 -0.001298120 -0.000791062 -0.002607381 7 6 -0.014354929 0.009364569 0.020690659 8 6 -0.014354916 -0.009364570 0.020690653 9 1 0.000046490 0.000064396 -0.000260077 10 1 -0.000024226 0.000055811 -0.000243891 11 1 -0.000024226 -0.000055811 -0.000243892 12 1 0.000046489 -0.000064396 -0.000260077 13 1 0.000156993 -0.001356160 0.001068196 14 1 0.000156993 0.001356160 0.001068197 15 1 -0.001535212 -0.000982495 0.002797306 16 1 -0.001535213 0.000982494 0.002797307 17 8 0.004022098 0.000000018 -0.016220643 18 8 0.008579526 -0.000000024 -0.002790780 19 16 0.026590238 0.000000008 -0.035930091 ------------------------------------------------------------------- Cartesian Forces: Max 0.035930091 RMS 0.008443295 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738822 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90830 # 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 0.717804 -0.710227 -0.602080 2 6 0 0.717804 0.710227 -0.602079 3 6 0 1.823482 1.410161 -0.112126 4 6 0 2.909094 0.699709 0.414283 5 6 0 2.909094 -0.699709 0.414282 6 6 0 1.823482 -1.410161 -0.112127 7 6 0 -0.650760 -1.265583 -0.793583 8 6 0 -0.650760 1.265583 -0.793582 9 1 0 1.821200 2.498148 -0.094998 10 1 0 3.751080 1.241525 0.843433 11 1 0 3.751080 -1.241525 0.843432 12 1 0 1.821200 -2.498148 -0.094999 13 1 0 -0.993494 -1.229642 -1.842450 14 1 0 -0.993494 1.229643 -1.842449 15 1 0 -0.757838 2.312860 -0.492583 16 1 0 -0.757839 -2.312860 -0.492584 17 8 0 -1.377713 -0.000001 1.627191 18 8 0 -3.029437 0.000001 -0.190176 19 16 0 -1.638948 0.000000 0.201965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420455 0.000000 3 C 2.441030 1.397314 0.000000 4 C 2.796903 2.415545 1.400144 0.000000 5 C 2.415545 2.796903 2.430476 1.399418 0.000000 6 C 1.397314 2.441030 2.820322 2.430476 1.400144 7 C 1.489315 2.411113 3.707542 4.241919 3.801541 8 C 2.411113 1.489315 2.570440 3.801541 4.241919 9 H 3.430493 2.161313 1.088124 2.162698 3.416017 10 H 3.885822 3.401845 2.158047 1.089346 2.159051 11 H 3.401845 3.885822 3.414699 2.159051 1.089346 12 H 2.161313 3.430493 3.908347 3.416017 2.162698 13 H 2.176430 2.868824 4.230595 4.903614 4.539148 14 H 2.868824 2.176430 3.310885 4.539148 4.903614 15 H 3.365793 2.181270 2.760947 4.107439 4.831601 16 H 2.181270 3.365793 4.546301 4.831601 4.107439 17 O 3.140901 3.140901 3.906588 4.509707 4.509707 18 O 3.836131 3.836131 5.054253 6.010085 6.010085 19 S 2.589438 2.589438 3.751750 4.606448 4.606448 6 7 8 9 10 6 C 0.000000 7 C 2.570440 0.000000 8 C 3.707542 2.531166 0.000000 9 H 3.908347 4.556783 2.849179 0.000000 10 H 3.414699 5.323684 4.696445 2.486804 0.000000 11 H 2.158047 4.696445 5.323684 4.311641 2.483050 12 H 1.088124 2.849179 4.556783 4.996295 4.311641 13 H 3.310885 1.104029 2.728322 4.987234 5.985952 14 H 4.230595 2.728321 1.104029 3.547561 5.452072 15 H 4.546301 3.592676 1.094922 2.616074 4.823178 16 H 2.760947 1.094922 3.592676 5.473144 5.894823 17 O 3.906588 2.826713 2.826713 4.409050 5.334809 18 O 5.054253 2.761142 2.761142 5.456966 6.970305 19 S 3.751750 1.889268 1.889267 4.278031 5.568238 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 H 5.452072 3.547561 0.000000 14 H 5.985952 4.987234 2.459285 0.000000 15 H 5.894823 5.473144 3.798288 1.746721 0.000000 16 H 4.823178 2.616074 1.746721 3.798288 4.625720 17 O 5.334809 4.409050 3.701087 3.701088 3.197970 18 O 6.970305 5.456966 2.896049 2.896048 3.255907 19 S 5.568238 4.278031 2.471490 2.471490 2.570617 16 17 18 19 16 H 0.000000 17 O 3.197969 0.000000 18 O 3.255908 2.455812 0.000000 19 S 2.570617 1.448969 1.444727 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): 2.2889608 0.7346475 0.6772630 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 343.1610627581 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 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) = -0.692525238188E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9980 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 -0.003527236 -0.000476966 0.008941754 2 6 -0.003527231 0.000476966 0.008941755 3 6 -0.001176700 0.000804918 -0.002137925 4 6 0.000587343 -0.000608746 -0.003376993 5 6 0.000587341 0.000608744 -0.003376996 6 6 -0.001176707 -0.000804915 -0.002137927 7 6 -0.011302137 0.006121214 0.017927536 8 6 -0.011302125 -0.006121213 0.017927532 9 1 0.000049770 0.000066619 -0.000277496 10 1 0.000012949 0.000037342 -0.000310561 11 1 0.000012949 -0.000037342 -0.000310562 12 1 0.000049769 -0.000066618 -0.000277496 13 1 0.000062270 -0.001374077 0.001054227 14 1 0.000062271 0.001374077 0.001054228 15 1 -0.001247896 -0.000756823 0.002618333 16 1 -0.001247897 0.000756823 0.002618333 17 8 0.004561515 0.000000016 -0.014643819 18 8 0.007416369 -0.000000022 -0.003801230 19 16 0.021105383 0.000000006 -0.030432695 ------------------------------------------------------------------- Cartesian Forces: Max 0.030432695 RMS 0.007128556 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979714 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15244 # 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 0.714754 -0.710607 -0.594542 2 6 0 0.714754 0.710607 -0.594542 3 6 0 1.822516 1.410845 -0.113756 4 6 0 2.909560 0.699268 0.411300 5 6 0 2.909560 -0.699268 0.411300 6 6 0 1.822516 -1.410845 -0.113757 7 6 0 -0.659212 -1.261670 -0.779326 8 6 0 -0.659212 1.261671 -0.779325 9 1 0 1.821720 2.498828 -0.097893 10 1 0 3.751425 1.241810 0.839881 11 1 0 3.751425 -1.241811 0.839880 12 1 0 1.821720 -2.498828 -0.097894 13 1 0 -0.993239 -1.243838 -1.832529 14 1 0 -0.993239 1.243839 -1.832528 15 1 0 -0.768991 2.306439 -0.466811 16 1 0 -0.768991 -2.306439 -0.466813 17 8 0 -1.374629 -0.000001 1.618338 18 8 0 -3.025082 0.000001 -0.192957 19 16 0 -1.633028 0.000000 0.193044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421214 0.000000 3 C 2.441075 1.395931 0.000000 4 C 2.795825 2.414336 1.401317 0.000000 5 C 2.414336 2.795824 2.431033 1.398536 0.000000 6 C 1.395931 2.441075 2.821690 2.431033 1.401317 7 C 1.491845 2.410769 3.707330 4.242523 3.803948 8 C 2.410769 1.491845 2.573754 3.803948 4.242523 9 H 3.431109 2.160965 1.088099 2.163583 3.416210 10 H 3.884697 3.400164 2.158399 1.089391 2.158751 11 H 3.400164 3.884697 3.415654 2.158751 1.089391 12 H 2.160965 3.431109 3.909705 3.416210 2.163583 13 H 2.175819 2.875710 4.234383 4.903291 4.534662 14 H 2.875710 2.175819 3.303112 4.534662 4.903291 15 H 3.364578 2.182773 2.764534 4.109235 4.830848 16 H 2.182773 3.364578 4.545191 4.830848 4.109235 17 O 3.125271 3.125271 3.900304 4.505573 4.505573 18 O 3.827872 3.827872 5.049352 6.006169 6.006169 19 S 2.576303 2.576303 3.745050 4.601273 4.601273 6 7 8 9 10 6 C 0.000000 7 C 2.573754 0.000000 8 C 3.707330 2.523341 0.000000 9 H 3.909705 4.556394 2.854809 0.000000 10 H 3.415654 5.323812 4.698505 2.486619 0.000000 11 H 2.158399 4.698505 5.323811 4.312257 2.483621 12 H 1.088099 2.854809 4.556394 4.997656 4.312257 13 H 3.303112 1.105047 2.738318 4.994047 5.985989 14 H 4.234383 2.738318 1.105047 3.536659 5.445513 15 H 4.545191 3.583451 1.096019 2.623909 4.824421 16 H 2.764534 1.096019 3.583451 5.471607 5.893359 17 O 3.900304 2.802217 2.802217 4.405252 5.331465 18 O 5.049353 2.744627 2.744627 5.453867 6.966340 19 S 3.745050 1.866985 1.866985 4.273649 5.563527 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 5.445513 3.536659 0.000000 14 H 5.985989 4.994047 2.487677 0.000000 15 H 5.893359 5.471607 3.810504 1.744875 0.000000 16 H 4.824421 2.623909 1.744876 3.810504 4.612879 17 O 5.331465 4.405251 3.687963 3.687963 3.167698 18 O 6.966340 5.453868 2.892009 2.892008 3.237994 19 S 5.563527 4.273649 2.461587 2.461587 2.549830 16 17 18 19 16 H 0.000000 17 O 3.167697 0.000000 18 O 3.237994 2.450466 0.000000 19 S 2.549830 1.448527 1.444580 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): 2.3063749 0.7373136 0.6783245 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 343.5377616800 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 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) = -0.723068564875E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9979 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-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 -0.003533767 -0.000426416 0.008526807 2 6 -0.003533762 0.000426416 0.008526807 3 6 -0.001062996 0.000769804 -0.001655286 4 6 0.000498077 -0.000410833 -0.003532363 5 6 0.000498075 0.000410831 -0.003532366 6 6 -0.001063003 -0.000769802 -0.001655288 7 6 -0.008344195 0.002980784 0.015048136 8 6 -0.008344185 -0.002980782 0.015048134 9 1 0.000050195 0.000063908 -0.000284157 10 1 0.000053980 0.000020120 -0.000378257 11 1 0.000053980 -0.000020120 -0.000378257 12 1 0.000050194 -0.000063908 -0.000284158 13 1 0.000024872 -0.001392594 0.000995161 14 1 0.000024873 0.001392594 0.000995162 15 1 -0.000937640 -0.000535435 0.002395465 16 1 -0.000937641 0.000535435 0.002395465 17 8 0.004929366 0.000000015 -0.012708800 18 8 0.006057014 -0.000000021 -0.004756785 19 16 0.015516564 0.000000005 -0.024765420 ------------------------------------------------------------------- Cartesian Forces: Max 0.024765420 RMS 0.005826034 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351340 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39647 # 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 0.711168 -0.711005 -0.585983 2 6 0 0.711168 0.711005 -0.585983 3 6 0 1.821476 1.411610 -0.115219 4 6 0 2.910073 0.698913 0.407578 5 6 0 2.910073 -0.698913 0.407577 6 6 0 1.821476 -1.411610 -0.115219 7 6 0 -0.666459 -1.260016 -0.765105 8 6 0 -0.666459 1.260016 -0.765104 9 1 0 1.822339 2.499596 -0.101368 10 1 0 3.752371 1.241959 0.834781 11 1 0 3.752371 -1.241959 0.834780 12 1 0 1.822339 -2.499596 -0.101369 13 1 0 -0.993093 -1.261085 -1.821567 14 1 0 -0.993093 1.261086 -1.821566 15 1 0 -0.778588 2.301427 -0.438715 16 1 0 -0.778588 -2.301426 -0.438716 17 8 0 -1.370721 -0.000001 1.609277 18 8 0 -3.020942 0.000001 -0.197008 19 16 0 -1.628030 0.000000 0.184473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441290 1.394722 0.000000 4 C 2.794676 2.412984 1.402247 0.000000 5 C 2.412984 2.794676 2.431597 1.397826 0.000000 6 C 1.394722 2.441290 2.823220 2.431597 1.402247 7 C 1.493771 2.411403 3.708066 4.243131 3.805470 8 C 2.411403 1.493771 2.575879 3.805470 4.243131 9 H 3.431837 2.160696 1.088074 2.164405 3.416526 10 H 3.883498 3.398441 2.158619 1.089435 2.158461 11 H 3.398441 3.883498 3.416472 2.158461 1.089435 12 H 2.160696 3.431837 3.911230 3.416526 2.164405 13 H 2.175721 2.884495 4.239896 4.903609 4.529881 14 H 2.884495 2.175721 3.294856 4.529881 4.903609 15 H 3.363897 2.184148 2.767085 4.109803 4.829541 16 H 2.184148 3.363897 4.544406 4.829541 4.109803 17 O 3.107885 3.107886 3.893154 4.500861 4.500861 18 O 3.819093 3.819093 5.044635 6.002578 6.002578 19 S 2.563392 2.563392 3.739191 4.597024 4.597024 6 7 8 9 10 6 C 0.000000 7 C 2.575879 0.000000 8 C 3.708066 2.520032 0.000000 9 H 3.911230 4.557339 2.858534 0.000000 10 H 3.416472 5.324056 4.699576 2.486574 0.000000 11 H 2.158619 4.699576 5.324056 4.312845 2.483918 12 H 1.088074 2.858534 4.557339 4.999191 4.312845 13 H 3.294856 1.105805 2.752954 5.002845 5.986722 14 H 4.239896 2.752954 1.105805 3.524152 5.438380 15 H 4.544406 3.578125 1.097104 2.630189 4.824298 16 H 2.767085 1.097104 3.578125 5.470689 5.891262 17 O 3.893154 2.778725 2.778725 4.401127 5.328074 18 O 5.044635 2.730195 2.730195 5.451100 6.963104 19 S 3.739191 1.847690 1.847690 4.270214 5.560043 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438380 3.524152 0.000000 14 H 5.986722 5.002845 2.522171 0.000000 15 H 5.891262 5.470689 3.827503 1.743731 0.000000 16 H 4.824298 2.630189 1.743731 3.827503 4.602853 17 O 5.328074 4.401126 3.674728 3.674728 3.137110 18 O 6.963104 5.451100 2.888200 2.888200 3.222287 19 S 5.560043 4.270214 2.453096 2.453096 2.531102 16 17 18 19 16 H 0.000000 17 O 3.137110 0.000000 18 O 3.222288 2.446609 0.000000 19 S 2.531102 1.447851 1.444206 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): 2.3225579 0.7399964 0.6791937 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 343.8896545469 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 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) = -0.748413012294E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9978 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.003348372 -0.000366433 0.007933931 2 6 -0.003348368 0.000366434 0.007933932 3 6 -0.000940103 0.000688850 -0.001177150 4 6 0.000494171 -0.000265469 -0.003619103 5 6 0.000494168 0.000265467 -0.003619106 6 6 -0.000940110 -0.000688848 -0.001177152 7 6 -0.005695375 0.000275273 0.012271182 8 6 -0.005695366 -0.000275270 0.012271182 9 1 0.000047744 0.000056421 -0.000274793 10 1 0.000097425 0.000005601 -0.000441626 11 1 0.000097425 -0.000005601 -0.000441627 12 1 0.000047743 -0.000056421 -0.000274793 13 1 0.000035131 -0.001391503 0.000906360 14 1 0.000035132 0.001391503 0.000906361 15 1 -0.000630446 -0.000341288 0.002134113 16 1 -0.000630446 0.000341287 0.002134113 17 8 0.005037434 0.000000014 -0.010545579 18 8 0.004596519 -0.000000019 -0.005574715 19 16 0.010245696 0.000000004 -0.019345531 ------------------------------------------------------------------- Cartesian Forces: Max 0.019345531 RMS 0.004647824 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002844014 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64035 # 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 0.707158 -0.711405 -0.576464 2 6 0 0.707158 0.711405 -0.576463 3 6 0 1.820388 1.412414 -0.116406 4 6 0 2.910755 0.698634 0.403005 5 6 0 2.910755 -0.698634 0.403005 6 6 0 1.820388 -1.412414 -0.116407 7 6 0 -0.672211 -1.260947 -0.751172 8 6 0 -0.672211 1.260948 -0.751171 9 1 0 1.823034 2.500401 -0.105286 10 1 0 3.754178 1.241957 0.827736 11 1 0 3.754178 -1.241958 0.827735 12 1 0 1.823034 -2.500402 -0.105287 13 1 0 -0.992555 -1.281677 -1.809818 14 1 0 -0.992555 1.281678 -1.809817 15 1 0 -0.785893 2.298108 -0.408699 16 1 0 -0.785893 -2.298108 -0.408701 17 8 0 -1.366044 -0.000001 1.600360 18 8 0 -3.017293 0.000001 -0.202585 19 16 0 -1.624294 0.000000 0.176502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441626 1.393681 0.000000 4 C 2.793459 2.411507 1.402916 0.000000 5 C 2.411507 2.793458 2.432121 1.397267 0.000000 6 C 1.393681 2.441626 2.824828 2.432121 1.402916 7 C 1.495051 2.413163 3.709829 4.243787 3.806043 8 C 2.413163 1.495051 2.576609 3.806043 4.243787 9 H 3.432621 2.160485 1.088048 2.165148 3.416917 10 H 3.882233 3.396703 2.158704 1.089476 2.158159 11 H 3.396703 3.882233 3.417109 2.158159 1.089476 12 H 2.160485 3.432621 3.912832 3.416917 2.165148 13 H 2.176096 2.895266 4.247166 4.904493 4.524639 14 H 2.895266 2.176096 3.285936 4.524639 4.904493 15 H 3.363705 2.185171 2.768138 4.108819 4.827477 16 H 2.185171 3.363705 4.543798 4.827477 4.108819 17 O 3.089146 3.089146 3.885299 4.495860 4.495860 18 O 3.810173 3.810173 5.040386 5.999716 5.999716 19 S 2.551220 2.551220 3.734507 4.594134 4.594134 6 7 8 9 10 6 C 0.000000 7 C 2.576609 0.000000 8 C 3.709829 2.521895 0.000000 9 H 3.912832 4.559732 2.860010 0.000000 10 H 3.417109 5.324509 4.699598 2.486670 0.000000 11 H 2.158704 4.699598 5.324509 4.313363 2.483915 12 H 1.088048 2.860010 4.559732 5.000803 4.313363 13 H 3.285936 1.106246 2.772777 5.013690 5.988062 14 H 4.247166 2.772777 1.106246 3.509737 5.430445 15 H 4.543798 3.577302 1.098140 2.634289 4.822496 16 H 2.768138 1.098140 3.577301 5.470306 5.888385 17 O 3.885298 2.757008 2.757009 4.396755 5.325043 18 O 5.040386 2.718520 2.718519 5.448875 6.961095 19 S 3.734507 1.832220 1.832220 4.267960 5.558285 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 5.430445 3.509737 0.000000 14 H 5.988062 5.013690 2.563356 0.000000 15 H 5.888385 5.470306 3.849767 1.743264 0.000000 16 H 4.822496 2.634290 1.743264 3.849767 4.596216 17 O 5.325042 4.396755 3.662172 3.662172 3.107121 18 O 6.961095 5.448875 2.885387 2.885387 3.209818 19 S 5.558285 4.267960 2.446887 2.446887 2.515289 16 17 18 19 16 H 0.000000 17 O 3.107120 0.000000 18 O 3.209818 2.444839 0.000000 19 S 2.515289 1.447089 1.443660 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): 2.3368664 0.7425755 0.6797817 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 344.1981058071 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 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) = -0.769321050251E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9978 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 -0.002997481 -0.000300675 0.007182441 2 6 -0.002997477 0.000300675 0.007182442 3 6 -0.000792161 0.000572317 -0.000732244 4 6 0.000589619 -0.000166227 -0.003630590 5 6 0.000589616 0.000166225 -0.003630592 6 6 -0.000792167 -0.000572317 -0.000732246 7 6 -0.003575972 -0.001662068 0.009843652 8 6 -0.003575965 0.001662071 0.009843654 9 1 0.000042487 0.000045295 -0.000245507 10 1 0.000139835 -0.000004885 -0.000493279 11 1 0.000139835 0.000004884 -0.000493280 12 1 0.000042486 -0.000045294 -0.000245507 13 1 0.000072581 -0.001348153 0.000806657 14 1 0.000072582 0.001348153 0.000806658 15 1 -0.000362853 -0.000197097 0.001850493 16 1 -0.000362854 0.000197096 0.001850493 17 8 0.004800865 0.000000013 -0.008377670 18 8 0.003190535 -0.000000018 -0.006159687 19 16 0.005776488 0.000000004 -0.014625888 ------------------------------------------------------------------- Cartesian Forces: Max 0.014625888 RMS 0.003693869 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003451013 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88413 # 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 0.702962 -0.711782 -0.566259 2 6 0 0.702962 0.711782 -0.566258 3 6 0 1.819331 1.413191 -0.117205 4 6 0 2.911792 0.698418 0.397555 5 6 0 2.911792 -0.698418 0.397554 6 6 0 1.819331 -1.413191 -0.117206 7 6 0 -0.676383 -1.264277 -0.737748 8 6 0 -0.676383 1.264277 -0.737747 9 1 0 1.823757 2.501172 -0.109277 10 1 0 3.757090 1.241824 0.818528 11 1 0 3.757090 -1.241824 0.818527 12 1 0 1.823757 -2.501172 -0.109278 13 1 0 -0.991226 -1.305121 -1.797591 14 1 0 -0.991226 1.305122 -1.797590 15 1 0 -0.790505 2.296420 -0.377680 16 1 0 -0.790505 -2.296420 -0.377682 17 8 0 -1.360920 -0.000001 1.591999 18 8 0 -3.014394 0.000001 -0.209772 19 16 0 -1.622034 0.000000 0.169340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442015 1.392804 0.000000 4 C 2.792227 2.409989 1.403335 0.000000 5 C 2.409989 2.792227 2.432558 1.396836 0.000000 6 C 1.392804 2.442015 2.826381 2.432558 1.403335 7 C 1.495744 2.415949 3.712478 4.244536 3.805799 8 C 2.415949 1.495744 2.576012 3.805799 4.244536 9 H 3.433379 2.160309 1.088020 2.165785 3.417320 10 H 3.880967 3.395037 2.158674 1.089512 2.157843 11 H 3.395037 3.880967 3.417544 2.157843 1.089512 12 H 2.160309 3.433379 3.914374 3.417320 2.165785 13 H 2.176810 2.907636 4.255836 4.905750 4.518883 14 H 2.907636 2.176810 3.276370 4.518883 4.905750 15 H 3.363820 2.185655 2.767524 4.106289 4.824630 16 H 2.185655 3.363820 4.543160 4.824630 4.106289 17 O 3.069905 3.069905 3.877175 4.491164 4.491164 18 O 3.801638 3.801638 5.036921 5.998026 5.998026 19 S 2.540344 2.540344 3.731248 4.592979 4.592979 6 7 8 9 10 6 C 0.000000 7 C 2.576012 0.000000 8 C 3.712478 2.528554 0.000000 9 H 3.914374 4.563363 2.859298 0.000000 10 H 3.417544 5.325243 4.698742 2.486877 0.000000 11 H 2.158674 4.698742 5.325243 4.313771 2.483648 12 H 1.088020 2.859298 4.563363 5.002345 4.313771 13 H 3.276371 1.106374 2.797177 5.026172 5.989784 14 H 4.255836 2.797177 1.106374 3.493575 5.421678 15 H 4.543160 3.580675 1.099087 2.635969 4.819099 16 H 2.767524 1.099087 3.580675 5.470220 5.884787 17 O 3.877174 2.737645 2.737645 4.392309 5.323008 18 O 5.036921 2.709880 2.709880 5.447354 6.960785 19 S 3.731248 1.820840 1.820840 4.266963 5.558647 11 12 13 14 15 11 H 0.000000 12 H 2.486877 0.000000 13 H 5.421678 3.493576 0.000000 14 H 5.989784 5.026172 2.610243 0.000000 15 H 5.884787 5.470220 3.876536 1.743303 0.000000 16 H 4.819099 2.635969 1.743303 3.876536 4.592841 17 O 5.323008 4.392308 3.650935 3.650935 3.078727 18 O 6.960785 5.447355 2.884045 2.884045 3.201159 19 S 5.558646 4.266963 2.443374 2.443374 2.502842 16 17 18 19 16 H 0.000000 17 O 3.078726 0.000000 18 O 3.201159 2.445476 0.000000 19 S 2.502842 1.446422 1.443049 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): 2.3489754 0.7448946 0.6800162 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 344.4489644952 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 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) = -0.786736364948E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9977 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 -0.002538578 -0.000234763 0.006336915 2 6 -0.002538575 0.000234764 0.006336916 3 6 -0.000612585 0.000438487 -0.000352589 4 6 0.000774352 -0.000102969 -0.003574847 5 6 0.000774349 0.000102966 -0.003574849 6 6 -0.000612591 -0.000438486 -0.000352591 7 6 -0.002094438 -0.002683718 0.007924042 8 6 -0.002094434 0.002683720 0.007924047 9 1 0.000035229 0.000032884 -0.000197434 10 1 0.000176506 -0.000010830 -0.000526698 11 1 0.000176506 0.000010830 -0.000526699 12 1 0.000035228 -0.000032884 -0.000197434 13 1 0.000112042 -0.001250448 0.000711869 14 1 0.000112043 0.001250448 0.000711870 15 1 -0.000166608 -0.000111845 0.001569571 16 1 -0.000166608 0.000111844 0.001569571 17 8 0.004187785 0.000000012 -0.006444568 18 8 0.002005661 -0.000000016 -0.006447803 19 16 0.002434716 0.000000004 -0.010889289 ------------------------------------------------------------------- Cartesian Forces: Max 0.010889289 RMS 0.002989100 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198560 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12797 # 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 0.698859 -0.712113 -0.555715 2 6 0 0.698859 0.712113 -0.555715 3 6 0 1.818426 1.413874 -0.117550 4 6 0 2.913405 0.698250 0.391251 5 6 0 2.913405 -0.698250 0.391251 6 6 0 1.818426 -1.413874 -0.117551 7 6 0 -0.679195 -1.269286 -0.724843 8 6 0 -0.679195 1.269286 -0.724842 9 1 0 1.824454 2.501840 -0.112834 10 1 0 3.761270 1.241607 0.807170 11 1 0 3.761270 -1.241608 0.807169 12 1 0 1.824454 -2.501840 -0.112835 13 1 0 -0.988992 -1.330260 -1.785089 14 1 0 -0.988992 1.330261 -1.785088 15 1 0 -0.792687 2.295882 -0.346612 16 1 0 -0.792687 -2.295882 -0.346613 17 8 0 -1.355915 -0.000001 1.584457 18 8 0 -3.012343 0.000001 -0.218457 19 16 0 -1.621215 0.000000 0.163041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442384 1.392079 0.000000 4 C 2.791072 2.408558 1.403559 0.000000 5 C 2.408558 2.791072 2.432884 1.396500 0.000000 6 C 1.392079 2.442384 2.827748 2.432884 1.403559 7 C 1.496022 2.419418 3.715678 4.245426 3.805066 8 C 2.419418 1.496022 2.574455 3.805066 4.245426 9 H 3.434036 2.160146 1.087993 2.166299 3.417673 10 H 3.879799 3.393549 2.158571 1.089542 2.157524 11 H 3.393550 3.879799 3.417797 2.157524 1.089542 12 H 2.160146 3.434036 3.915721 3.417673 2.166299 13 H 2.177684 2.920872 4.265273 4.907139 4.512715 14 H 2.920872 2.177684 3.266385 4.512715 4.907139 15 H 3.363996 2.185580 2.765559 4.102681 4.821243 16 H 2.185580 3.363996 4.542320 4.821243 4.102681 17 O 3.051154 3.051154 3.869407 4.487581 4.487581 18 O 3.793926 3.793926 5.034436 5.997815 5.997815 19 S 2.531098 2.531098 3.729463 4.593736 4.593736 6 7 8 9 10 6 C 0.000000 7 C 2.574455 0.000000 8 C 3.715678 2.538572 0.000000 9 H 3.915721 4.567735 2.856922 0.000000 10 H 3.417797 5.326292 4.697399 2.487137 0.000000 11 H 2.158571 4.697399 5.326291 4.314054 2.483215 12 H 1.087993 2.856922 4.567735 5.003680 4.314054 13 H 3.266385 1.106261 2.824489 5.039534 5.991602 14 H 4.265273 2.824489 1.106261 3.476279 5.412269 15 H 4.542320 3.586971 1.099926 2.635621 4.814689 16 H 2.765559 1.099926 3.586971 5.470120 5.880780 17 O 3.869407 2.720643 2.720644 4.388024 5.322720 18 O 5.034437 2.703903 2.703903 5.446556 6.962423 19 S 3.729463 1.812960 1.812960 4.267077 5.561262 11 12 13 14 15 11 H 0.000000 12 H 2.487137 0.000000 13 H 5.412269 3.476279 0.000000 14 H 5.991602 5.039534 2.660520 0.000000 15 H 5.880780 5.470120 3.905977 1.743609 0.000000 16 H 4.814689 2.635622 1.743609 3.905977 4.591764 17 O 5.322720 4.388023 3.641162 3.641163 3.052430 18 O 6.962423 5.446556 2.884073 2.884072 3.195992 19 S 5.561262 4.267077 2.442234 2.442234 2.493447 16 17 18 19 16 H 0.000000 17 O 3.052430 0.000000 18 O 3.195993 2.448317 0.000000 19 S 2.493447 1.445963 1.442491 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): 2.3591623 0.7468208 0.6798691 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 344.6403192750 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 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) = -0.801454792211E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9977 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.002041942 -0.000176277 0.005484048 2 6 -0.002041940 0.000176278 0.005484050 3 6 -0.000408598 0.000307207 -0.000058147 4 6 0.001011983 -0.000064529 -0.003472887 5 6 0.001011981 0.000064526 -0.003472888 6 6 -0.000408604 -0.000307207 -0.000058149 7 6 -0.001179249 -0.002928251 0.006497011 8 6 -0.001179247 0.002928254 0.006497016 9 1 0.000027837 0.000021673 -0.000138158 10 1 0.000203958 -0.000012961 -0.000540098 11 1 0.000203957 0.000012960 -0.000540098 12 1 0.000027836 -0.000021672 -0.000138159 13 1 0.000136888 -0.001106246 0.000628764 14 1 0.000136888 0.001106246 0.000628765 15 1 -0.000048661 -0.000075102 0.001312268 16 1 -0.000048661 0.000075101 0.001312267 17 8 0.003248824 0.000000011 -0.004867150 18 8 0.001131748 -0.000000015 -0.006446126 19 16 0.000215003 0.000000004 -0.008112330 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112330 RMS 0.002477933 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019982 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37195 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695076 -0.712392 -0.545078 2 6 0 0.695076 0.712392 -0.545078 3 6 0 1.817799 1.414421 -0.117436 4 6 0 2.915810 0.698114 0.384100 5 6 0 2.915810 -0.698114 0.384100 6 6 0 1.817799 -1.414421 -0.117436 7 6 0 -0.681018 -1.275100 -0.712295 8 6 0 -0.681018 1.275101 -0.712294 9 1 0 1.825106 2.502365 -0.115498 10 1 0 3.766803 1.241368 0.793776 11 1 0 3.766803 -1.241369 0.793775 12 1 0 1.825106 -2.502365 -0.115499 13 1 0 -0.985987 -1.355807 -1.772362 14 1 0 -0.985987 1.355808 -1.772361 15 1 0 -0.793149 2.295852 -0.316116 16 1 0 -0.793149 -2.295852 -0.316117 17 8 0 -1.351715 -0.000001 1.577819 18 8 0 -3.011067 0.000001 -0.228450 19 16 0 -1.621631 0.000000 0.157526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442687 1.391485 0.000000 4 C 2.790082 2.407330 1.403660 0.000000 5 C 2.407330 2.790082 2.433099 1.396227 0.000000 6 C 1.391485 2.442687 2.828843 2.433099 1.403660 7 C 1.496074 2.423164 3.719069 4.246508 3.804230 8 C 2.423164 1.496074 2.572422 3.804230 4.246508 9 H 3.434555 2.159980 1.087970 2.166693 3.417938 10 H 3.878817 3.392323 2.158442 1.089564 2.157224 11 H 3.392323 3.878816 3.417915 2.157224 1.089564 12 H 2.159980 3.434555 3.916794 3.417938 2.166693 13 H 2.178573 2.934220 4.274829 4.908456 4.506319 14 H 2.934220 2.178573 3.256291 4.506319 4.908456 15 H 3.364040 2.185082 2.762869 4.098713 4.817729 16 H 2.185082 3.364040 4.541218 4.817729 4.098713 17 O 3.033735 3.033735 3.862680 4.485989 4.485989 18 O 3.787248 3.787248 5.032977 5.999204 5.999204 19 S 2.523546 2.523546 3.729058 4.596419 4.596419 6 7 8 9 10 6 C 0.000000 7 C 2.572423 0.000000 8 C 3.719069 2.550201 0.000000 9 H 3.916794 4.572316 2.853595 0.000000 10 H 3.417915 5.327662 4.696009 2.487385 0.000000 11 H 2.158442 4.696009 5.327662 4.314222 2.482737 12 H 1.087970 2.853595 4.572316 5.004731 4.314222 13 H 3.256291 1.106012 2.852793 5.053012 5.993280 14 H 4.274829 2.852793 1.106012 3.458617 5.402515 15 H 4.541217 3.594612 1.100665 2.634038 4.810090 16 H 2.762869 1.100665 3.594612 5.469771 5.876815 17 O 3.862680 2.705611 2.705611 4.384216 5.324937 18 O 5.032977 2.699836 2.699835 5.446389 6.966022 19 S 3.729058 1.807546 1.807546 4.268064 5.566061 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 5.402515 3.458617 0.000000 14 H 5.993279 5.053013 2.711615 0.000000 15 H 5.876815 5.469771 3.936045 1.743995 0.000000 16 H 4.810090 2.634038 1.743995 3.936045 4.591704 17 O 5.324937 4.384216 3.632586 3.632586 3.028188 18 O 6.966022 5.446389 2.884931 2.884930 3.193396 19 S 5.566061 4.268064 2.442688 2.442688 2.486294 16 17 18 19 16 H 0.000000 17 O 3.028188 0.000000 18 O 3.193396 2.452765 0.000000 19 S 2.486294 1.445713 1.442050 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): 2.3680813 0.7482705 0.6793442 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 344.7793657284 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 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) = -0.814007579439E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001563808 -0.000130288 0.004694988 2 6 -0.001563807 0.000130289 0.004694990 3 6 -0.000196019 0.000192472 0.000148506 4 6 0.001255960 -0.000041546 -0.003346987 5 6 0.001255958 0.000041543 -0.003346988 6 6 -0.000196024 -0.000192472 0.000148504 7 6 -0.000655030 -0.002691236 0.005434618 8 6 -0.000655028 0.002691238 0.005434623 9 1 0.000022539 0.000012908 -0.000078440 10 1 0.000221291 -0.000012725 -0.000536859 11 1 0.000221291 0.000012725 -0.000536859 12 1 0.000022538 -0.000012908 -0.000078440 13 1 0.000144673 -0.000937153 0.000556063 14 1 0.000144674 0.000937153 0.000556064 15 1 0.000008443 -0.000066992 0.001086827 16 1 0.000008443 0.000066991 0.001086827 17 8 0.002091596 0.000000011 -0.003620205 18 8 0.000557182 -0.000000013 -0.006220229 19 16 -0.001124872 0.000000003 -0.006077003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220229 RMS 0.002091490 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773584 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61601 # 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 0.691769 -0.712620 -0.534471 2 6 0 0.691769 0.712621 -0.534471 3 6 0 1.817575 1.414815 -0.116902 4 6 0 2.919180 0.697997 0.376077 5 6 0 2.919180 -0.697997 0.376076 6 6 0 1.817575 -1.414815 -0.116903 7 6 0 -0.682169 -1.281004 -0.699946 8 6 0 -0.682168 1.281004 -0.699945 9 1 0 1.825755 2.502740 -0.116985 10 1 0 3.773726 1.241153 0.778464 11 1 0 3.773726 -1.241154 0.778463 12 1 0 1.825755 -2.502740 -0.116986 13 1 0 -0.982418 -1.380652 -1.759437 14 1 0 -0.982418 1.380653 -1.759436 15 1 0 -0.792621 2.295817 -0.286595 16 1 0 -0.792621 -2.295817 -0.286597 17 8 0 -1.349048 -0.000001 1.572117 18 8 0 -3.010404 0.000001 -0.239554 19 16 0 -1.623048 0.000000 0.152707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425241 0.000000 3 C 2.442905 1.391000 0.000000 4 C 2.789319 2.406381 1.403706 0.000000 5 C 2.406381 2.789319 2.433215 1.395994 0.000000 6 C 1.391000 2.442905 2.829629 2.433215 1.403706 7 C 1.496043 2.426855 3.722378 4.247821 3.803608 8 C 2.426855 1.496043 2.570324 3.803608 4.247821 9 H 3.434932 2.159802 1.087956 2.166976 3.418099 10 H 3.878078 3.391401 2.158324 1.089579 2.156958 11 H 3.391401 3.878078 3.417949 2.156958 1.089579 12 H 2.159802 3.434932 3.917563 3.418099 2.166976 13 H 2.179383 2.947072 4.283984 4.909548 4.499878 14 H 2.947072 2.179383 3.246390 4.499878 4.909548 15 H 3.363859 2.184345 2.760087 4.095074 4.814511 16 H 2.184345 3.363859 4.539901 4.814511 4.095074 17 O 3.018356 3.018356 3.857718 4.487258 4.487258 18 O 3.781651 3.781651 5.032507 6.002180 6.002180 19 S 2.517622 2.517622 3.729917 4.600971 4.600971 6 7 8 9 10 6 C 0.000000 7 C 2.570324 0.000000 8 C 3.722378 2.562008 0.000000 9 H 3.917563 4.576706 2.849940 0.000000 10 H 3.417949 5.329350 4.694920 2.487573 0.000000 11 H 2.158324 4.694920 5.329350 4.314297 2.482307 12 H 1.087956 2.849940 4.576706 5.005479 4.314297 13 H 3.246390 1.105712 2.880466 5.065986 5.994640 14 H 4.283984 2.880466 1.105712 3.441302 5.392708 15 H 4.539901 3.602319 1.101319 2.632009 4.806057 16 H 2.760087 1.101319 3.602319 5.469077 5.873332 17 O 3.857718 2.692205 2.692205 4.381341 5.330400 18 O 5.032507 2.696963 2.696963 5.446756 6.971458 19 S 3.729917 1.803675 1.803675 4.269740 5.572899 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 5.392708 3.441302 0.000000 14 H 5.994640 5.065986 2.761305 0.000000 15 H 5.873332 5.469077 3.965061 1.744365 0.000000 16 H 4.806057 2.632009 1.744365 3.965061 4.591634 17 O 5.330399 4.381340 3.624895 3.624896 3.005861 18 O 6.971459 5.446757 2.885996 2.885995 3.192420 19 S 5.572899 4.269740 2.443952 2.443952 2.480599 16 17 18 19 16 H 0.000000 17 O 3.005860 0.000000 18 O 3.192421 2.458100 0.000000 19 S 2.480599 1.445614 1.441743 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): 2.3763357 0.7491894 0.6784529 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 344.8740713227 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.824765293926E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001137714 -0.000096845 0.004010437 2 6 -0.001137714 0.000096846 0.004010438 3 6 0.000008747 0.000101189 0.000275579 4 6 0.001466837 -0.000027442 -0.003212299 5 6 0.001466835 0.000027440 -0.003212299 6 6 0.000008743 -0.000101190 0.000275577 7 6 -0.000353847 -0.002245678 0.004608382 8 6 -0.000353846 0.002245679 0.004608387 9 1 0.000020888 0.000006580 -0.000027726 10 1 0.000229438 -0.000011553 -0.000522701 11 1 0.000229438 0.000011553 -0.000522701 12 1 0.000020887 -0.000006580 -0.000027727 13 1 0.000140991 -0.000765890 0.000489685 14 1 0.000140991 0.000765891 0.000489686 15 1 0.000029521 -0.000069506 0.000893190 16 1 0.000029521 0.000069505 0.000893189 17 8 0.000840674 0.000000010 -0.002620218 18 8 0.000216785 -0.000000012 -0.005855493 19 16 -0.001867175 0.000000004 -0.004553388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855493 RMS 0.001790719 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348773 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.86006 # 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 0.689048 -0.712806 -0.523961 2 6 0 0.689048 0.712806 -0.523961 3 6 0 1.817858 1.415057 -0.116030 4 6 0 2.923602 0.697891 0.367175 5 6 0 2.923602 -0.697891 0.367175 6 6 0 1.817858 -1.415057 -0.116031 7 6 0 -0.682830 -1.286515 -0.687767 8 6 0 -0.682830 1.286515 -0.687766 9 1 0 1.826504 2.502973 -0.117241 10 1 0 3.782000 1.240991 0.761383 11 1 0 3.782000 -1.240991 0.761382 12 1 0 1.826504 -2.502973 -0.117243 13 1 0 -0.978452 -1.403892 -1.746438 14 1 0 -0.978451 1.403893 -1.746437 15 1 0 -0.791615 2.295495 -0.258468 16 1 0 -0.791615 -2.295494 -0.258470 17 8 0 -1.348611 -0.000001 1.567437 18 8 0 -3.010177 0.000001 -0.251556 19 16 0 -1.625256 0.000000 0.148549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443035 1.390603 0.000000 4 C 2.788803 2.405739 1.403739 0.000000 5 C 2.405739 2.788803 2.433250 1.395782 0.000000 6 C 1.390603 2.443035 2.830114 2.433250 1.403739 7 C 1.496002 2.430260 3.725428 4.249367 3.803384 8 C 2.430260 1.496002 2.568433 3.803384 4.249367 9 H 3.435179 2.159612 1.087951 2.167165 3.418159 10 H 3.877600 3.390788 2.158241 1.089589 2.156736 11 H 3.390788 3.877600 3.417937 2.156736 1.089589 12 H 2.159612 3.435179 3.918039 3.418159 2.167165 13 H 2.180047 2.958955 4.292325 4.910283 4.493531 14 H 2.958955 2.180047 3.236928 4.493531 4.910283 15 H 3.363439 2.183519 2.757682 4.092262 4.811926 16 H 2.183519 3.363439 4.538484 4.811926 4.092262 17 O 3.005677 3.005677 3.855253 4.492159 4.492159 18 O 3.777110 3.777110 5.032959 6.006631 6.006631 19 S 2.513238 2.513238 3.731947 4.607273 4.607273 6 7 8 9 10 6 C 0.000000 7 C 2.568433 0.000000 8 C 3.725428 2.573029 0.000000 9 H 3.918039 4.580662 2.846405 0.000000 10 H 3.417937 5.331325 4.694338 2.487679 0.000000 11 H 2.158241 4.694338 5.331325 4.314303 2.481982 12 H 1.087951 2.846405 4.580662 5.005945 4.314303 13 H 3.236928 1.105420 2.906280 5.077957 5.995537 14 H 4.292325 2.906280 1.105420 3.424913 5.383084 15 H 4.538484 3.609283 1.101894 2.630121 4.803127 16 H 2.757682 1.101894 3.609283 5.468069 5.870672 17 O 3.855253 2.680360 2.680360 4.379997 5.339752 18 O 5.032959 2.694800 2.694799 5.447604 6.978522 19 S 3.731947 1.800753 1.800753 4.272021 5.581581 11 12 13 14 15 11 H 0.000000 12 H 2.487679 0.000000 13 H 5.383085 3.424913 0.000000 14 H 5.995537 5.077957 2.807784 0.000000 15 H 5.870671 5.468069 3.991794 1.744681 0.000000 16 H 4.803128 2.630122 1.744681 3.991794 4.590989 17 O 5.339752 4.379996 3.617969 3.617969 2.985544 18 O 6.978522 5.447604 2.886779 2.886778 3.192390 19 S 5.581581 4.272021 2.445454 2.445454 2.475867 16 17 18 19 16 H 0.000000 17 O 2.985544 0.000000 18 O 3.192391 2.463643 0.000000 19 S 2.475867 1.445606 1.441558 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): 2.3842581 0.7495396 0.6772100 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 344.9291546319 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 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) = -0.834055645532E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 -0.000779106 -0.000072837 0.003444992 2 6 -0.000779105 0.000072838 0.003444993 3 6 0.000193112 0.000034997 0.000335503 4 6 0.001620746 -0.000017972 -0.003076551 5 6 0.001620744 0.000017969 -0.003076552 6 6 0.000193109 -0.000034998 0.000335501 7 6 -0.000164581 -0.001767639 0.003940837 8 6 -0.000164581 0.001767641 0.003940842 9 1 0.000023139 0.000002139 0.000008571 10 1 0.000230068 -0.000010393 -0.000502791 11 1 0.000230068 0.000010393 -0.000502790 12 1 0.000023139 -0.000002139 0.000008571 13 1 0.000132087 -0.000609171 0.000427063 14 1 0.000132087 0.000609172 0.000427064 15 1 0.000033874 -0.000071384 0.000730004 16 1 0.000033874 0.000071384 0.000730004 17 8 -0.000384772 0.000000009 -0.001802331 18 8 0.000040154 -0.000000011 -0.005431579 19 16 -0.002234055 0.000000003 -0.003381349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431579 RMS 0.001561425 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619044 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10405 # 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 0.686980 -0.712951 -0.513620 2 6 0 0.686980 0.712952 -0.513620 3 6 0 1.818718 1.415168 -0.114939 4 6 0 2.929037 0.697793 0.357471 5 6 0 2.929036 -0.697794 0.357470 6 6 0 1.818718 -1.415168 -0.114940 7 6 0 -0.683079 -1.291354 -0.675852 8 6 0 -0.683079 1.291354 -0.675851 9 1 0 1.827487 2.503087 -0.116449 10 1 0 3.791467 1.240887 0.742797 11 1 0 3.791467 -1.240888 0.742796 12 1 0 1.827487 -2.503087 -0.116450 13 1 0 -0.974201 -1.424832 -1.733601 14 1 0 -0.974201 1.424834 -1.733600 15 1 0 -0.790417 2.294814 -0.232213 16 1 0 -0.790417 -2.294813 -0.232214 17 8 0 -1.350940 -0.000001 1.563896 18 8 0 -3.010213 0.000001 -0.264203 19 16 0 -1.628061 0.000000 0.145064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390282 0.000000 4 C 2.788515 2.405378 1.403782 0.000000 5 C 2.405378 2.788515 2.433225 1.395587 0.000000 6 C 1.390282 2.443086 2.830336 2.433225 1.403782 7 C 1.495972 2.433233 3.728119 4.251099 3.803610 8 C 2.433233 1.495972 2.566893 3.803610 4.251099 9 H 3.435317 2.159417 1.087955 2.167278 3.418135 10 H 3.877358 3.390448 2.158199 1.089593 2.156559 11 H 3.390448 3.877358 3.417906 2.156559 1.089593 12 H 2.159417 3.435317 3.918265 3.418135 2.167278 13 H 2.180517 2.969512 4.299543 4.910538 4.487363 14 H 2.969512 2.180517 3.228088 4.487363 4.910538 15 H 3.362818 2.182700 2.755924 4.090542 4.810172 16 H 2.182700 3.362818 4.537103 4.810172 4.090542 17 O 2.996246 2.996246 3.855894 4.501175 4.501174 18 O 3.773559 3.773559 5.034238 6.012327 6.012327 19 S 2.510295 2.510295 3.735049 4.615102 4.615102 6 7 8 9 10 6 C 0.000000 7 C 2.566893 0.000000 8 C 3.728119 2.582708 0.000000 9 H 3.918265 4.584065 2.843267 0.000000 10 H 3.417906 5.333514 4.694324 2.487704 0.000000 11 H 2.158199 4.694324 5.333514 4.314263 2.481775 12 H 1.087955 2.843267 4.584065 5.006173 4.314263 13 H 3.228089 1.105170 2.929378 5.088535 5.995849 14 H 4.299543 2.929378 1.105170 3.409878 5.373823 15 H 4.537103 3.615098 1.102392 2.628726 4.801569 16 H 2.755924 1.102392 3.615098 5.466870 5.869028 17 O 3.855894 2.670225 2.670225 4.380799 5.353350 18 O 5.034238 2.693066 2.693065 5.448909 6.986895 19 S 3.735049 1.798469 1.798469 4.274885 5.591813 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 5.373823 3.409878 0.000000 14 H 5.995849 5.088535 2.849666 0.000000 15 H 5.869028 5.466870 4.015434 1.744938 0.000000 16 H 4.801570 2.628726 1.744938 4.015434 4.589627 17 O 5.353350 4.380799 3.611864 3.611864 2.967552 18 O 6.986895 5.448910 2.886975 2.886975 3.192912 19 S 5.591813 4.274885 2.446848 2.446848 2.471873 16 17 18 19 16 H 0.000000 17 O 2.967551 0.000000 18 O 3.192912 2.468832 0.000000 19 S 2.471873 1.445641 1.441473 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): 2.3919126 0.7493124 0.6756458 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 344.9470861679 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.842204787916E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9976 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.000491505 -0.000054926 0.002995136 2 6 -0.000491505 0.000054927 0.002995138 3 6 0.000349006 -0.000008228 0.000342728 4 6 0.001711048 -0.000010837 -0.002943247 5 6 0.001711047 0.000010834 -0.002943247 6 6 0.000349004 0.000008227 0.000342726 7 6 -0.000031202 -0.001343835 0.003400214 8 6 -0.000031202 0.001343837 0.003400219 9 1 0.000028330 -0.000000926 0.000029659 10 1 0.000225147 -0.000009585 -0.000480477 11 1 0.000225147 0.000009584 -0.000480477 12 1 0.000028330 0.000000926 0.000029659 13 1 0.000121843 -0.000476516 0.000368660 14 1 0.000121843 0.000476517 0.000368660 15 1 0.000032370 -0.000068452 0.000596874 16 1 0.000032370 0.000068452 0.000596873 17 8 -0.001484420 0.000000008 -0.001138407 18 8 -0.000029046 -0.000000010 -0.005011783 19 16 -0.002376603 0.000000002 -0.002468909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011783 RMS 0.001396961 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006470873 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34800 # 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 0.685577 -0.713060 -0.503536 2 6 0 0.685577 0.713060 -0.503535 3 6 0 1.820164 1.415180 -0.113777 4 6 0 2.935308 0.697704 0.347142 5 6 0 2.935308 -0.697705 0.347141 6 6 0 1.820164 -1.415180 -0.113778 7 6 0 -0.682951 -1.295406 -0.664342 8 6 0 -0.682951 1.295406 -0.664341 9 1 0 1.828820 2.503111 -0.114959 10 1 0 3.801831 1.240835 0.723123 11 1 0 3.801830 -1.240836 0.723122 12 1 0 1.828820 -2.503111 -0.114961 13 1 0 -0.969761 -1.443075 -1.721187 14 1 0 -0.969761 1.443076 -1.721185 15 1 0 -0.789152 2.293832 -0.208206 16 1 0 -0.789152 -2.293832 -0.208208 17 8 0 -1.356236 -0.000001 1.561551 18 8 0 -3.010354 0.000001 -0.277210 19 16 0 -1.631274 0.000000 0.142265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788404 2.405239 1.403839 0.000000 5 C 2.405239 2.788404 2.433161 1.395409 0.000000 6 C 1.390026 2.443073 2.830360 2.433161 1.403839 7 C 1.495946 2.435707 3.730414 4.252927 3.804227 8 C 2.435706 1.495946 2.565746 3.804227 4.252927 9 H 3.435368 2.159230 1.087966 2.167336 3.418051 10 H 3.877297 3.390320 2.158193 1.089594 2.156423 11 H 3.390320 3.877297 3.417868 2.156423 1.089594 12 H 2.159230 3.435368 3.918301 3.418051 2.167336 13 H 2.180766 2.978546 4.305470 4.910242 4.481419 14 H 2.978547 2.180766 3.219973 4.481419 4.910242 15 H 3.362060 2.181945 2.754901 4.089943 4.809294 16 H 2.181945 3.362060 4.535882 4.809294 4.089943 17 O 2.990324 2.990324 3.859920 4.514303 4.514303 18 O 3.770887 3.770886 5.036204 6.018928 6.018928 19 S 2.508648 2.508648 3.739080 4.624115 4.624115 6 7 8 9 10 6 C 0.000000 7 C 2.565746 0.000000 8 C 3.730413 2.590812 0.000000 9 H 3.918301 4.586888 2.840663 0.000000 10 H 3.417868 5.335808 4.694816 2.487668 0.000000 11 H 2.158193 4.694816 5.335808 4.314196 2.481671 12 H 1.087966 2.840663 4.586888 5.006222 4.314196 13 H 3.219973 1.104983 2.949315 5.097490 5.995507 14 H 4.305470 2.949315 1.104983 3.396424 5.365038 15 H 4.535882 3.619664 1.102811 2.627978 4.801385 16 H 2.754901 1.102811 3.619664 5.465632 5.868422 17 O 3.859919 2.661952 2.661952 4.384158 5.371060 18 O 5.036204 2.691608 2.691607 5.450641 6.996155 19 S 3.739080 1.796666 1.796666 4.278315 5.603186 11 12 13 14 15 11 H 0.000000 12 H 2.487668 0.000000 13 H 5.365038 3.396424 0.000000 14 H 5.995507 5.097490 2.886150 0.000000 15 H 5.868421 5.465632 4.035617 1.745139 0.000000 16 H 4.801385 2.627978 1.745140 4.035617 4.587665 17 O 5.371060 4.384157 3.606687 3.606687 2.952168 18 O 6.996155 5.450642 2.886443 2.886442 3.193770 19 S 5.603186 4.278315 2.447962 2.447962 2.468536 16 17 18 19 16 H 0.000000 17 O 2.952168 0.000000 18 O 3.193770 2.473287 0.000000 19 S 2.468536 1.445689 1.441464 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): 2.3992128 0.7485477 0.6738164 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 344.9308594226 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 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) = -0.849521177443E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.000270882 -0.000040946 0.002645920 2 6 -0.000270882 0.000040947 0.002645921 3 6 0.000472606 -0.000033233 0.000313205 4 6 0.001744912 -0.000005169 -0.002814522 5 6 0.001744911 0.000005167 -0.002814522 6 6 0.000472604 0.000033232 0.000313203 7 6 0.000068290 -0.001003989 0.002974798 8 6 0.000068290 0.001003991 0.002974802 9 1 0.000034874 -0.000002914 0.000038207 10 1 0.000216771 -0.000009052 -0.000457504 11 1 0.000216771 0.000009052 -0.000457504 12 1 0.000034873 0.000002914 0.000038207 13 1 0.000111991 -0.000371282 0.000317096 14 1 0.000111991 0.000371283 0.000317097 15 1 0.000029786 -0.000061557 0.000492892 16 1 0.000029786 0.000061557 0.000492892 17 8 -0.002391821 0.000000008 -0.000619084 18 8 -0.000031990 -0.000000009 -0.004637510 19 16 -0.002392880 0.000000002 -0.001763594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637510 RMS 0.001287025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932345 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59198 # 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 0.684787 -0.713134 -0.493786 2 6 0 0.684787 0.713134 -0.493785 3 6 0 1.822143 1.415127 -0.112679 4 6 0 2.942162 0.697626 0.336421 5 6 0 2.942162 -0.697626 0.336421 6 6 0 1.822142 -1.415127 -0.112680 7 6 0 -0.682485 -1.298687 -0.653324 8 6 0 -0.682485 1.298687 -0.653323 9 1 0 1.830558 2.503075 -0.113166 10 1 0 3.812722 1.240822 0.702851 11 1 0 3.812722 -1.240823 0.702850 12 1 0 1.830558 -2.503075 -0.113167 13 1 0 -0.965226 -1.458602 -1.709358 14 1 0 -0.965226 1.458604 -1.709357 15 1 0 -0.787860 2.292653 -0.186539 16 1 0 -0.787860 -2.292652 -0.186540 17 8 0 -1.364314 -0.000001 1.560339 18 8 0 -3.010467 0.000001 -0.290331 19 16 0 -1.634727 0.000000 0.140123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405250 1.403903 0.000000 5 C 2.405250 2.788410 2.433077 1.395252 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 C 1.495914 2.437685 3.732324 4.254754 3.805120 8 C 2.437685 1.495914 2.564959 3.805120 4.254754 9 H 3.435355 2.159062 1.087980 2.167357 3.417935 10 H 3.877352 3.390335 2.158212 1.089590 2.156323 11 H 3.390335 3.877352 3.417831 2.156323 1.089590 12 H 2.159062 3.435355 3.918211 3.417935 2.167357 13 H 2.180798 2.986068 4.310119 4.909401 4.475710 14 H 2.986068 2.180798 3.212583 4.475710 4.909401 15 H 3.361227 2.181277 2.754563 4.090314 4.809191 16 H 2.181277 3.361227 4.534887 4.809192 4.090314 17 O 2.987775 2.987775 3.867180 4.531048 4.531048 18 O 3.768933 3.768933 5.038676 6.026051 6.026052 19 S 2.508096 2.508096 3.743853 4.633911 4.633911 6 7 8 9 10 6 C 0.000000 7 C 2.564959 0.000000 8 C 3.732324 2.597374 0.000000 9 H 3.918211 4.589177 2.838610 0.000000 10 H 3.417831 5.338090 4.695683 2.487597 0.000000 11 H 2.158212 4.695683 5.338090 4.314119 2.481645 12 H 1.087980 2.838610 4.589177 5.006149 4.314119 13 H 3.212583 1.104863 2.966108 5.104814 5.994533 14 H 4.310119 2.966108 1.104863 3.384546 5.356768 15 H 4.534887 3.623080 1.103158 2.627885 4.802366 16 H 2.754564 1.103158 3.623080 5.464476 5.868715 17 O 3.867180 2.655518 2.655519 4.390127 5.392275 18 O 5.038676 2.690326 2.690325 5.452733 7.005852 19 S 3.743853 1.795246 1.795246 4.282259 5.615247 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 5.356768 3.384547 0.000000 14 H 5.994533 5.104814 2.917206 0.000000 15 H 5.868715 5.464476 4.052450 1.745300 0.000000 16 H 4.802366 2.627885 1.745300 4.052450 4.585305 17 O 5.392275 4.390126 3.602458 3.602458 2.939411 18 O 7.005852 5.452733 2.885164 2.885163 3.194841 19 S 5.615247 4.282259 2.448741 2.448741 2.465795 16 17 18 19 16 H 0.000000 17 O 2.939411 0.000000 18 O 3.194841 2.476853 0.000000 19 S 2.465795 1.445730 1.441511 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): 2.4060549 0.7473333 0.6717955 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 344.8854886368 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.856260490307E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000108240 -0.000029903 0.002377187 2 6 -0.000108240 0.000029904 0.002377189 3 6 0.000564023 -0.000045818 0.000262496 4 6 0.001736453 -0.000000900 -0.002692189 5 6 0.001736452 0.000000898 -0.002692189 6 6 0.000564021 0.000045817 0.000262494 7 6 0.000141811 -0.000748370 0.002652560 8 6 0.000141810 0.000748371 0.002652563 9 1 0.000041292 -0.000004036 0.000038319 10 1 0.000206755 -0.000008593 -0.000434828 11 1 0.000206755 0.000008592 -0.000434829 12 1 0.000041292 0.000004036 0.000038318 13 1 0.000103143 -0.000292179 0.000274980 14 1 0.000103143 0.000292179 0.000274980 15 1 0.000027777 -0.000053515 0.000415101 16 1 0.000027777 0.000053515 0.000415100 17 8 -0.003084431 0.000000007 -0.000233409 18 8 0.000002337 -0.000000008 -0.004326583 19 16 -0.002343928 0.000000002 -0.001227260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326583 RMS 0.001216245 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005222210 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83604 # 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 0.684512 -0.713177 -0.484407 2 6 0 0.684512 0.713177 -0.484407 3 6 0 1.824558 1.415037 -0.111744 4 6 0 2.949348 0.697559 0.325522 5 6 0 2.949348 -0.697559 0.325522 6 6 0 1.824557 -1.415037 -0.111745 7 6 0 -0.681738 -1.301302 -0.642790 8 6 0 -0.681738 1.301303 -0.642789 9 1 0 1.832692 2.503001 -0.111387 10 1 0 3.823809 1.240834 0.682406 11 1 0 3.823808 -1.240834 0.682405 12 1 0 1.832691 -2.503001 -0.111388 13 1 0 -0.960683 -1.471736 -1.698130 14 1 0 -0.960683 1.471738 -1.698129 15 1 0 -0.786543 2.291360 -0.166978 16 1 0 -0.786543 -2.291360 -0.166980 17 8 0 -1.374722 -0.000001 1.560086 18 8 0 -3.010459 0.000000 -0.303411 19 16 0 -1.638287 0.000000 0.138561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788483 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 C 1.495867 2.439232 3.733902 4.256508 3.806169 8 C 2.439232 1.495867 2.564461 3.806168 4.256508 9 H 3.435297 2.158919 1.087995 2.167356 3.417806 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390435 3.877472 3.417796 2.156250 1.089585 12 H 2.158919 3.435296 3.918047 3.417806 2.167356 13 H 2.180643 2.992263 4.313658 4.908091 4.470219 14 H 2.992264 2.180643 3.205838 4.470219 4.908091 15 H 3.360358 2.180694 2.754785 4.091410 4.809685 16 H 2.180694 3.360358 4.534123 4.809685 4.091410 17 O 2.988147 2.988147 3.877208 4.550639 4.550639 18 O 3.767519 3.767518 5.041473 6.033361 6.033361 19 S 2.508408 2.508408 3.749170 4.644129 4.644129 6 7 8 9 10 6 C 0.000000 7 C 2.564461 0.000000 8 C 3.733902 2.602605 0.000000 9 H 3.918047 4.591021 2.837045 0.000000 10 H 3.417796 5.340276 4.696781 2.487513 0.000000 11 H 2.158246 4.696781 5.340276 4.314042 2.481668 12 H 1.087995 2.837045 4.591021 5.006003 4.314042 13 H 3.205838 1.104808 2.980151 5.110698 5.993025 14 H 4.313658 2.980151 1.104808 3.374048 5.348984 15 H 4.534123 3.625549 1.103446 2.628359 4.804207 16 H 2.754785 1.103446 3.625549 5.463459 5.869684 17 O 3.877207 2.650712 2.650713 4.398448 5.416153 18 O 5.041473 2.689146 2.689146 5.455089 7.015605 19 S 3.749170 1.794124 1.794124 4.286628 5.627604 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 5.348984 3.374048 0.000000 14 H 5.993025 5.110699 2.943474 0.000000 15 H 5.869684 5.463459 4.066404 1.745431 0.000000 16 H 4.804207 2.628359 1.745431 4.066404 4.582719 17 O 5.416153 4.398448 3.599084 3.599085 2.929000 18 O 7.015605 5.455089 2.883198 2.883198 3.196051 19 S 5.627604 4.286628 2.449202 2.449202 2.463565 16 17 18 19 16 H 0.000000 17 O 2.928999 0.000000 18 O 3.196052 2.479568 0.000000 19 S 2.463565 1.445753 1.441594 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): 2.4123932 0.7457794 0.6696561 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 344.8173626031 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 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) = -0.862604718696E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 0.000007770 -0.000021211 0.002168723 2 6 0.000007770 0.000021211 0.002168724 3 6 0.000626786 -0.000051143 0.000203450 4 6 0.001699906 0.000002229 -0.002577705 5 6 0.001699905 -0.000002230 -0.002577706 6 6 0.000626784 0.000051142 0.000203448 7 6 0.000194070 -0.000564451 0.002415848 8 6 0.000194070 0.000564452 0.002415851 9 1 0.000046677 -0.000004541 0.000033783 10 1 0.000196262 -0.000008091 -0.000413113 11 1 0.000196262 0.000008091 -0.000413113 12 1 0.000046677 0.000004541 0.000033782 13 1 0.000095417 -0.000235096 0.000243074 14 1 0.000095417 0.000235096 0.000243075 15 1 0.000026674 -0.000046533 0.000358802 16 1 0.000026674 0.000046533 0.000358802 17 8 -0.003577212 0.000000006 0.000038901 18 8 0.000055423 -0.000000007 -0.004077844 19 16 -0.002265332 0.000000001 -0.000826784 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077844 RMS 0.001169163 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004581888 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08018 # 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 0.684642 -0.713193 -0.475394 2 6 0 0.684643 0.713193 -0.475393 3 6 0 1.827305 1.414926 -0.111022 4 6 0 2.956670 0.697503 0.314591 5 6 0 2.956670 -0.697503 0.314590 6 6 0 1.827305 -1.414926 -0.111023 7 6 0 -0.680773 -1.303395 -0.632657 8 6 0 -0.680773 1.303395 -0.632656 9 1 0 1.835167 2.502907 -0.109819 10 1 0 3.834852 1.240860 0.662066 11 1 0 3.834852 -1.240861 0.662065 12 1 0 1.835166 -2.502907 -0.109821 13 1 0 -0.956200 -1.482969 -1.687404 14 1 0 -0.956200 1.482970 -1.687403 15 1 0 -0.785187 2.290004 -0.149102 16 1 0 -0.785187 -2.290004 -0.149104 17 8 0 -1.386935 -0.000001 1.560578 18 8 0 -3.010272 0.000000 -0.316384 19 16 0 -1.641872 0.000000 0.137477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788592 2.405500 1.404032 0.000000 5 C 2.405500 2.788592 2.432893 1.395006 0.000000 6 C 1.389558 2.442813 2.829852 2.432893 1.404032 7 C 1.495804 2.440435 3.735215 4.258152 3.807279 8 C 2.440435 1.495804 2.564176 3.807279 4.258152 9 H 3.435207 2.158801 1.088010 2.167343 3.417677 10 H 3.877623 3.390585 2.158288 1.089578 2.156199 11 H 3.390585 3.877623 3.417764 2.156199 1.089578 12 H 2.158801 3.435207 3.917841 3.417677 2.167343 13 H 2.180341 2.997410 4.316327 4.906423 4.464918 14 H 2.997410 2.180341 3.199611 4.464918 4.906423 15 H 3.359473 2.180182 2.755417 4.092989 4.810582 16 H 2.180182 3.359473 4.533549 4.810582 4.092989 17 O 2.990862 2.990862 3.889422 4.572297 4.572297 18 O 3.766473 3.766473 5.044437 6.040615 6.040615 19 S 2.509367 2.509367 3.754858 4.654511 4.654510 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735215 2.606790 0.000000 9 H 3.917841 4.592521 2.835866 0.000000 10 H 3.417764 5.342323 4.697987 2.487430 0.000000 11 H 2.158288 4.697987 5.342323 4.313970 2.481721 12 H 1.088010 2.835866 4.592521 5.005813 4.313970 13 H 3.199611 1.104807 2.992019 5.115438 5.991113 14 H 4.316327 2.992019 1.104807 3.364635 5.341610 15 H 4.533549 3.627291 1.103686 2.629282 4.806605 16 H 2.755417 1.103686 3.627291 5.462580 5.871095 17 O 3.889422 2.647221 2.647222 4.408708 5.441885 18 O 5.044437 2.688017 2.688016 5.457608 7.025156 19 S 3.754858 1.793225 1.793225 4.291328 5.639985 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341610 3.364635 0.000000 14 H 5.991113 5.115438 2.965939 0.000000 15 H 5.871095 5.462580 4.078105 1.745542 0.000000 16 H 4.806605 2.629282 1.745542 4.078105 4.580007 17 O 5.441885 4.408708 3.596403 3.596403 2.920484 18 O 7.025156 5.457608 2.880644 2.880643 3.197359 19 S 5.639985 4.291328 2.449395 2.449394 2.461738 16 17 18 19 16 H 0.000000 17 O 2.920484 0.000000 18 O 3.197359 2.481573 0.000000 19 S 2.461738 1.445756 1.441703 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): 2.4182447 0.7439903 0.6674561 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 344.7327569853 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 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) = -0.868667212898E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088475 -0.000014479 0.002003801 2 6 0.000088475 0.000014479 0.002003803 3 6 0.000666049 -0.000052791 0.000144623 4 6 0.001646341 0.000004491 -0.002471729 5 6 0.001646340 -0.000004492 -0.002471729 6 6 0.000666048 0.000052790 0.000144621 7 6 0.000229563 -0.000436052 0.002244667 8 6 0.000229563 0.000436052 0.002244669 9 1 0.000050688 -0.000004685 0.000027283 10 1 0.000185824 -0.000007555 -0.000392812 11 1 0.000185823 0.000007555 -0.000392812 12 1 0.000050688 0.000004684 0.000027283 13 1 0.000088687 -0.000195066 0.000220222 14 1 0.000088687 0.000195066 0.000220223 15 1 0.000026336 -0.000041415 0.000318935 16 1 0.000026336 0.000041414 0.000318935 17 8 -0.003904994 0.000000005 0.000222225 18 8 0.000116536 -0.000000005 -0.003880270 19 16 -0.002175466 0.000000001 -0.000531937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904994 RMS 0.001134385 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004115891 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32440 # 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 0.685077 -0.713188 -0.466709 2 6 0 0.685077 0.713188 -0.466709 3 6 0 1.830293 1.414804 -0.110525 4 6 0 2.964000 0.697456 0.303706 5 6 0 2.964000 -0.697457 0.303706 6 6 0 1.830292 -1.414804 -0.110526 7 6 0 -0.679645 -1.305102 -0.622815 8 6 0 -0.679645 1.305103 -0.622814 9 1 0 1.837915 2.502799 -0.108555 10 1 0 3.845710 1.240896 0.641976 11 1 0 3.845710 -1.240896 0.641975 12 1 0 1.837915 -2.502799 -0.108557 13 1 0 -0.951817 -1.492804 -1.677033 14 1 0 -0.951817 1.492806 -1.677032 15 1 0 -0.783775 2.288605 -0.132452 16 1 0 -0.783775 -2.288605 -0.132454 17 8 0 -1.400484 -0.000001 1.561609 18 8 0 -3.009874 0.000000 -0.329248 19 16 0 -1.645434 0.000000 0.136770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442690 1.389478 0.000000 4 C 2.788718 2.405676 1.404090 0.000000 5 C 2.405676 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442690 2.829608 2.432802 1.404090 7 C 1.495727 2.441380 3.736324 4.259676 3.808389 8 C 2.441380 1.495727 2.564033 3.808389 4.259676 9 H 3.435096 2.158707 1.088024 2.167323 3.417552 10 H 3.877786 3.390760 2.158335 1.089571 2.156166 11 H 3.390760 3.877786 3.417734 2.156166 1.089571 12 H 2.158707 3.435096 3.917611 3.417552 2.167323 13 H 2.179932 3.001784 4.318364 4.904507 4.459767 14 H 3.001784 2.179932 3.193769 4.459767 4.904507 15 H 3.358574 2.179723 2.756331 4.094851 4.811717 16 H 2.179723 3.358574 4.533108 4.811717 4.094851 17 O 2.995375 2.995375 3.903283 4.595376 4.595376 18 O 3.765660 3.765660 5.047447 6.047665 6.047665 19 S 2.510798 2.510798 3.760785 4.664890 4.664890 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736324 2.610205 0.000000 9 H 3.917611 4.593766 2.834969 0.000000 10 H 3.417734 5.344216 4.699219 2.487355 0.000000 11 H 2.158335 4.699219 5.344216 4.313907 2.481792 12 H 1.088024 2.834969 4.593766 5.005598 4.313907 13 H 3.193769 1.104846 3.002289 5.119333 5.988921 14 H 4.318364 3.002289 1.104846 3.356011 5.334559 15 H 4.533108 3.628503 1.103891 2.630534 4.809321 16 H 2.756331 1.103891 3.628503 5.461812 5.872755 17 O 3.903283 2.644732 2.644732 4.420485 5.468830 18 O 5.047447 2.686902 2.686901 5.460199 7.034354 19 S 3.760784 1.792487 1.792487 4.296267 5.652231 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334559 3.356011 0.000000 14 H 5.988921 5.119333 2.985610 0.000000 15 H 5.872755 5.461812 4.088157 1.745641 0.000000 16 H 4.809321 2.630534 1.745641 4.088157 4.577211 17 O 5.468830 4.420484 3.594240 3.594240 2.913398 18 O 7.034354 5.460199 2.877602 2.877601 3.198743 19 S 5.652231 4.296267 2.449377 2.449377 2.460214 16 17 18 19 16 H 0.000000 17 O 2.913398 0.000000 18 O 3.198744 2.483037 0.000000 19 S 2.460214 1.445741 1.441828 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): 2.4236606 0.7420498 0.6652355 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 344.6368892977 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.874512217019E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143503 -0.000009347 0.001870011 2 6 0.000143503 0.000009347 0.001870012 3 6 0.000687091 -0.000052800 0.000090668 4 6 0.001583276 0.000006153 -0.002374137 5 6 0.001583275 -0.000006154 -0.002374137 6 6 0.000687090 0.000052799 0.000090667 7 6 0.000252476 -0.000348145 0.002120828 8 6 0.000252476 0.000348145 0.002120829 9 1 0.000053343 -0.000004654 0.000020410 10 1 0.000175643 -0.000007031 -0.000374136 11 1 0.000175643 0.000007031 -0.000374136 12 1 0.000053343 0.000004654 0.000020410 13 1 0.000082759 -0.000167519 0.000204390 14 1 0.000082759 0.000167519 0.000204390 15 1 0.000026508 -0.000038041 0.000291022 16 1 0.000026508 0.000038041 0.000291022 17 8 -0.004106308 0.000000005 0.000339365 18 8 0.000179963 -0.000000005 -0.003720580 19 16 -0.002082850 0.000000001 -0.000316897 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106308 RMS 0.001105171 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814191 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56866 # 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 0.685735 -0.713166 -0.458308 2 6 0 0.685735 0.713166 -0.458308 3 6 0 1.833446 1.414676 -0.110244 4 6 0 2.971261 0.697419 0.292903 5 6 0 2.971261 -0.697419 0.292902 6 6 0 1.833446 -1.414676 -0.110245 7 6 0 -0.678399 -1.306538 -0.613157 8 6 0 -0.678399 1.306539 -0.613156 9 1 0 1.840871 2.502684 -0.107619 10 1 0 3.856310 1.240937 0.622185 11 1 0 3.856310 -1.240937 0.622184 12 1 0 1.840871 -2.502684 -0.107621 13 1 0 -0.947554 -1.501673 -1.666871 14 1 0 -0.947554 1.501675 -1.666870 15 1 0 -0.782296 2.287168 -0.116623 16 1 0 -0.782296 -2.287168 -0.116625 17 8 0 -1.415000 -0.000001 1.563011 18 8 0 -3.009249 0.000000 -0.342024 19 16 0 -1.648948 0.000000 0.136353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788852 2.405866 1.404139 0.000000 5 C 2.405866 2.788852 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 C 1.495638 2.442140 3.737284 4.261080 3.809460 8 C 2.442140 1.495638 2.563977 3.809460 4.261080 9 H 3.434969 2.158633 1.088037 2.167298 3.417435 10 H 3.877954 3.390951 2.158383 1.089564 2.156146 11 H 3.390951 3.877954 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917368 3.417435 2.167298 13 H 2.179450 3.005623 4.319970 4.902431 4.454733 14 H 3.005624 2.179450 3.188199 4.454733 4.902431 15 H 3.357658 2.179300 2.757424 4.096853 4.812968 16 H 2.179300 3.357658 4.532747 4.812968 4.096853 17 O 3.001237 3.001237 3.918354 4.619400 4.619400 18 O 3.764975 3.764975 5.050418 6.054422 6.054422 19 S 2.512563 2.512563 3.766854 4.675172 4.675172 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737284 2.613077 0.000000 9 H 3.917368 4.594830 2.834264 0.000000 10 H 3.417706 5.345960 4.700421 2.487290 0.000000 11 H 2.158383 4.700421 5.345960 4.313851 2.481874 12 H 1.088037 2.834264 4.594830 5.005368 4.313851 13 H 3.188199 1.104914 3.011447 5.122642 5.986551 14 H 4.319970 3.011447 1.104914 3.347924 5.327745 15 H 4.532747 3.629334 1.104071 2.632021 4.812183 16 H 2.757424 1.104071 3.629334 5.461114 5.874524 17 O 3.918353 2.642977 2.642977 4.433411 5.496525 18 O 5.050418 2.685780 2.685780 5.462786 7.043119 19 S 3.766854 1.791863 1.791863 4.301371 5.664258 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327745 3.347924 0.000000 14 H 5.986551 5.122642 3.003348 0.000000 15 H 5.874524 5.461114 4.097060 1.745730 0.000000 16 H 4.812183 2.632021 1.745730 4.097060 4.574336 17 O 5.496525 4.433411 3.592445 3.592445 2.907340 18 O 7.043119 5.462787 2.874165 2.874165 3.200197 19 S 5.664258 4.301371 2.449202 2.449202 2.458907 16 17 18 19 16 H 0.000000 17 O 2.907340 0.000000 18 O 3.200197 2.484107 0.000000 19 S 2.458907 1.445712 1.441965 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): 2.4287015 0.7400191 0.6630197 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 344.5337055840 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 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) = -0.880174476199E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180262 -0.000005493 0.001758639 2 6 0.000180262 0.000005493 0.001758640 3 6 0.000694478 -0.000052162 0.000043536 4 6 0.001515530 0.000007380 -0.002284294 5 6 0.001515530 -0.000007380 -0.002284294 6 6 0.000694477 0.000052161 0.000043535 7 6 0.000266303 -0.000288651 0.002029778 8 6 0.000266303 0.000288651 0.002029780 9 1 0.000054822 -0.000004552 0.000013983 10 1 0.000165797 -0.000006556 -0.000357085 11 1 0.000165797 0.000006556 -0.000357085 12 1 0.000054822 0.000004552 0.000013983 13 1 0.000077476 -0.000148785 0.000193568 14 1 0.000077476 0.000148785 0.000193569 15 1 0.000026947 -0.000036000 0.000271507 16 1 0.000026947 0.000036000 0.000271507 17 8 -0.004214858 0.000000004 0.000408855 18 8 0.000242700 -0.000000004 -0.003587176 19 16 -0.001991071 0.000000001 -0.000160946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214858 RMS 0.001078101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630572 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81294 # 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 0.686557 -0.713129 -0.450147 2 6 0 0.686557 0.713130 -0.450146 3 6 0 1.836709 1.414544 -0.110160 4 6 0 2.978408 0.697389 0.282188 5 6 0 2.978407 -0.697390 0.282187 6 6 0 1.836709 -1.414544 -0.110161 7 6 0 -0.677067 -1.307790 -0.603594 8 6 0 -0.677067 1.307790 -0.603593 9 1 0 1.843977 2.502564 -0.106999 10 1 0 3.866619 1.240981 0.602695 11 1 0 3.866619 -1.240982 0.602694 12 1 0 1.843977 -2.502564 -0.107000 13 1 0 -0.943421 -1.509910 -1.656798 14 1 0 -0.943420 1.509912 -1.656796 15 1 0 -0.780742 2.285688 -0.101299 16 1 0 -0.780743 -2.285688 -0.101301 17 8 0 -1.430213 -0.000001 1.564654 18 8 0 -3.008389 0.000000 -0.354741 19 16 0 -1.652403 0.000000 0.136157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788989 2.406064 1.404181 0.000000 5 C 2.406064 2.788989 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829087 2.432627 1.404181 7 C 1.495539 2.442771 3.738134 4.262376 3.810471 8 C 2.442771 1.495539 2.563970 3.810471 4.262376 9 H 3.434830 2.158575 1.088049 2.167269 3.417323 10 H 3.878121 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878121 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917115 3.417323 2.167269 13 H 2.178920 3.009109 4.321301 4.900262 4.449785 14 H 3.009110 2.178920 3.182813 4.449785 4.900262 15 H 3.356719 2.178899 2.758627 4.098898 4.814252 16 H 2.178899 3.356719 4.532421 4.814252 4.098898 17 O 3.008104 3.008104 3.934301 4.644030 4.644030 18 O 3.764343 3.764343 5.053288 6.060838 6.060838 19 S 2.514565 2.514565 3.772997 4.685305 4.685305 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738134 2.615580 0.000000 9 H 3.917115 4.595766 2.833682 0.000000 10 H 3.417676 5.347565 4.701561 2.487235 0.000000 11 H 2.158430 4.701561 5.347565 4.313801 2.481963 12 H 1.088049 2.833682 4.595766 5.005128 4.313801 13 H 3.182813 1.105004 3.019871 5.125564 5.984078 14 H 4.321301 3.019871 1.105004 3.340182 5.321100 15 H 4.532421 3.629894 1.104233 2.633670 4.815079 16 H 2.758627 1.104233 3.629894 5.460452 5.876306 17 O 3.934300 2.641750 2.641750 4.447199 5.524657 18 O 5.053288 2.684642 2.684642 5.465313 7.051414 19 S 3.772997 1.791319 1.791319 4.306579 5.676028 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321100 3.340182 0.000000 14 H 5.984078 5.125564 3.019822 0.000000 15 H 5.876306 5.460452 4.105192 1.745814 0.000000 16 H 4.815079 2.633670 1.745814 4.105192 4.571376 17 O 5.524657 4.447198 3.590898 3.590898 2.901997 18 O 7.051414 5.465313 2.870414 2.870413 3.201720 19 S 5.676028 4.306579 2.448912 2.448912 2.457752 16 17 18 19 16 H 0.000000 17 O 2.901997 0.000000 18 O 3.201720 2.484898 0.000000 19 S 2.457752 1.445674 1.442109 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): 2.4334236 0.7379414 0.6608246 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 344.4260502384 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 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) = -0.885672660319E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204189 -0.000002626 0.001663682 2 6 0.000204189 0.000002626 0.001663683 3 6 0.000691919 -0.000051301 0.000003647 4 6 0.001446064 0.000008342 -0.002201303 5 6 0.001446063 -0.000008342 -0.002201304 6 6 0.000691918 0.000051301 0.000003645 7 6 0.000273660 -0.000248657 0.001960723 8 6 0.000273660 0.000248656 0.001960725 9 1 0.000055350 -0.000004438 0.000008333 10 1 0.000156338 -0.000006142 -0.000341555 11 1 0.000156338 0.000006142 -0.000341555 12 1 0.000055350 0.000004438 0.000008333 13 1 0.000072710 -0.000136085 0.000186161 14 1 0.000072711 0.000136086 0.000186161 15 1 0.000027498 -0.000034907 0.000257717 16 1 0.000027498 0.000034906 0.000257716 17 8 -0.004257085 0.000000004 0.000444667 18 8 0.000303262 -0.000000003 -0.003471196 19 16 -0.001901630 0.000000001 -0.000048280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257085 RMS 0.001051653 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529151 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05724 # 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 0.687496 -0.713082 -0.442185 2 6 0 0.687496 0.713083 -0.442184 3 6 0 1.840039 1.414408 -0.110250 4 6 0 2.985416 0.697366 0.271557 5 6 0 2.985416 -0.697366 0.271556 6 6 0 1.840039 -1.414409 -0.110251 7 6 0 -0.675673 -1.308920 -0.594063 8 6 0 -0.675673 1.308920 -0.594062 9 1 0 1.847185 2.502440 -0.106664 10 1 0 3.876628 1.241027 0.583481 11 1 0 3.876628 -1.241028 0.583481 12 1 0 1.847185 -2.502440 -0.106666 13 1 0 -0.939415 -1.517759 -1.646722 14 1 0 -0.939415 1.517761 -1.646721 15 1 0 -0.779112 2.284157 -0.086246 16 1 0 -0.779112 -2.284157 -0.086247 17 8 0 -1.445928 -0.000001 1.566444 18 8 0 -3.007290 0.000000 -0.367421 19 16 0 -1.655792 0.000000 0.136128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789127 2.406265 1.404214 0.000000 5 C 2.406265 2.789127 2.432541 1.394731 0.000000 6 C 1.389386 2.442284 2.828817 2.432541 1.404214 7 C 1.495433 2.443316 3.738904 4.263573 3.811413 8 C 2.443316 1.495433 2.563983 3.811413 4.263573 9 H 3.434681 2.158530 1.088061 2.167236 3.417218 10 H 3.878285 3.391354 2.158476 1.089552 2.156136 11 H 3.391354 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434681 3.916856 3.417218 2.167236 13 H 2.178360 3.012375 4.322467 4.898048 4.444900 14 H 3.012375 2.178360 3.177544 4.444900 4.898048 15 H 3.355753 2.178510 2.759890 4.100927 4.815514 16 H 2.178510 3.355753 4.532099 4.815514 4.100927 17 O 3.015721 3.015721 3.950878 4.669033 4.669033 18 O 3.763711 3.763711 5.056015 6.066889 6.066889 19 S 2.516730 2.516730 3.779165 4.695261 4.695261 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738904 2.617840 0.000000 9 H 3.916856 4.596611 2.833171 0.000000 10 H 3.417645 5.349045 4.702623 2.487188 0.000000 11 H 2.158476 4.702623 5.349045 4.313755 2.482055 12 H 1.088061 2.833171 4.596611 5.004879 4.313755 13 H 3.177544 1.105109 3.027833 5.128247 5.981553 14 H 4.322467 3.027833 1.105109 3.332643 5.314570 15 H 4.532099 3.630259 1.104384 2.635432 4.817943 16 H 2.759890 1.104384 3.630259 5.459795 5.878042 17 O 3.950878 2.640900 2.640900 4.461625 5.553015 18 O 5.056015 2.683482 2.683482 5.467735 7.059228 19 S 3.779165 1.790833 1.790833 4.311845 5.687526 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314570 3.332643 0.000000 14 H 5.981553 5.128247 3.035520 0.000000 15 H 5.878042 5.459795 4.112828 1.745893 0.000000 16 H 4.817943 2.635432 1.745893 4.112828 4.568315 17 O 5.553015 4.461625 3.589510 3.589510 2.897137 18 O 7.059228 5.467735 2.866411 2.866411 3.203313 19 S 5.687526 4.311844 2.448539 2.448539 2.456704 16 17 18 19 16 H 0.000000 17 O 2.897137 0.000000 18 O 3.203313 2.485495 0.000000 19 S 2.456704 1.445630 1.442258 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): 2.4378738 0.7358462 0.6586599 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 344.3159297219 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 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) = -0.891017148721E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 0.000219133 -0.000000525 0.001580993 2 6 0.000219133 0.000000524 0.001580994 3 6 0.000682221 -0.000050384 -0.000029414 4 6 0.001376733 0.000009098 -0.002124234 5 6 0.001376733 -0.000009098 -0.002124235 6 6 0.000682220 0.000050383 -0.000029415 7 6 0.000276490 -0.000221763 0.001905992 8 6 0.000276490 0.000221762 0.001905993 9 1 0.000055141 -0.000004325 0.000003560 10 1 0.000147283 -0.000005793 -0.000327369 11 1 0.000147283 0.000005793 -0.000327369 12 1 0.000055141 0.000004325 0.000003560 13 1 0.000068392 -0.000127441 0.000181003 14 1 0.000068392 0.000127441 0.000181003 15 1 0.000028041 -0.000034456 0.000247727 16 1 0.000028041 0.000034456 0.000247727 17 8 -0.004252595 0.000000003 0.000456982 18 8 0.000360772 -0.000000003 -0.003366428 19 16 -0.001815046 0.000000001 0.000032929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252595 RMS 0.001025253 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484120 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30155 # 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 0.688522 -0.713027 -0.434390 2 6 0 0.688522 0.713027 -0.434389 3 6 0 1.843406 1.414271 -0.110493 4 6 0 2.992275 0.697347 0.261000 5 6 0 2.992274 -0.697348 0.261000 6 6 0 1.843406 -1.414271 -0.110494 7 6 0 -0.674234 -1.309972 -0.584516 8 6 0 -0.674234 1.309973 -0.584515 9 1 0 1.850460 2.502313 -0.106581 10 1 0 3.886340 1.241074 0.564512 11 1 0 3.886340 -1.241075 0.564512 12 1 0 1.850459 -2.502313 -0.106583 13 1 0 -0.935532 -1.525392 -1.636578 14 1 0 -0.935532 1.525394 -1.636577 15 1 0 -0.777406 2.282570 -0.071299 16 1 0 -0.777406 -2.282569 -0.071301 17 8 0 -1.462006 -0.000001 1.568308 18 8 0 -3.005953 0.000000 -0.380081 19 16 0 -1.659114 0.000000 0.136226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789265 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828542 2.432455 1.404238 7 C 1.495321 2.443802 3.739613 4.264682 3.812281 8 C 2.443802 1.495321 2.563998 3.812281 4.264682 9 H 3.434526 2.158495 1.088072 2.167201 3.417116 10 H 3.878448 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878448 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916592 3.417116 2.167201 13 H 2.177785 3.015515 4.323547 4.895819 4.440059 14 H 3.015515 2.177785 3.172346 4.440059 4.895819 15 H 3.354754 2.178128 2.761183 4.102906 4.816723 16 H 2.178128 3.354754 4.531757 4.816723 4.102906 17 O 3.023901 3.023901 3.967907 4.694248 4.694248 18 O 3.763044 3.763044 5.058569 6.072562 6.072562 19 S 2.519008 2.519008 3.785324 4.705027 4.705027 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739613 2.619945 0.000000 9 H 3.916592 4.597392 2.832697 0.000000 10 H 3.417612 5.350414 4.703599 2.487147 0.000000 11 H 2.158520 4.703599 5.350414 4.313714 2.482149 12 H 1.088072 2.832697 4.597392 5.004626 4.313714 13 H 3.172346 1.105223 3.035525 5.130794 5.979012 14 H 4.323547 3.035525 1.105223 3.325208 5.308115 15 H 4.531757 3.630481 1.104527 2.637273 4.820736 16 H 2.761183 1.104527 3.630481 5.459123 5.879698 17 O 3.967907 2.640314 2.640315 4.476523 5.581458 18 O 5.058569 2.682300 2.682300 5.470019 7.066557 19 S 3.785324 1.790387 1.790387 4.317133 5.698750 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308115 3.325208 0.000000 14 H 5.979012 5.130795 3.050786 0.000000 15 H 5.879698 5.459123 4.120155 1.745971 0.000000 16 H 4.820736 2.637273 1.745971 4.120155 4.565139 17 O 5.581458 4.476523 3.588216 3.588216 2.892597 18 O 7.066557 5.470020 2.862211 2.862211 3.204979 19 S 5.698750 4.317132 2.448107 2.448107 2.455728 16 17 18 19 16 H 0.000000 17 O 2.892597 0.000000 18 O 3.204979 2.485959 0.000000 19 S 2.455728 1.445584 1.442410 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): 2.4420897 0.7337537 0.6565316 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 344.2047454008 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 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) = -0.896214149860E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 0.000227806 0.000000984 0.001507665 2 6 0.000227806 -0.000000985 0.001507666 3 6 0.000667502 -0.000049459 -0.000056389 4 6 0.001308649 0.000009693 -0.002052195 5 6 0.001308649 -0.000009693 -0.002052196 6 6 0.000667502 0.000049459 -0.000056390 7 6 0.000276165 -0.000203535 0.001860311 8 6 0.000276165 0.000203535 0.001860311 9 1 0.000054380 -0.000004221 -0.000000373 10 1 0.000138643 -0.000005503 -0.000314344 11 1 0.000138643 0.000005503 -0.000314345 12 1 0.000054380 0.000004221 -0.000000373 13 1 0.000064466 -0.000121457 0.000177287 14 1 0.000064466 0.000121457 0.000177287 15 1 0.000028511 -0.000034438 0.000240191 16 1 0.000028511 0.000034438 0.000240191 17 8 -0.004215517 0.000000003 0.000453069 18 8 0.000414787 -0.000000002 -0.003268673 19 16 -0.001731513 0.000000001 0.000091300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215517 RMS 0.000998756 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479775 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54585 # 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 0.689610 -0.712964 -0.426734 2 6 0 0.689611 0.712964 -0.426734 3 6 0 1.846786 1.414132 -0.110866 4 6 0 2.998976 0.697333 0.250507 5 6 0 2.998976 -0.697334 0.250506 6 6 0 1.846786 -1.414132 -0.110867 7 6 0 -0.672762 -1.310977 -0.574922 8 6 0 -0.672762 1.310977 -0.574921 9 1 0 1.853770 2.502184 -0.106715 10 1 0 3.895761 1.241121 0.545755 11 1 0 3.895761 -1.241122 0.545755 12 1 0 1.853770 -2.502184 -0.106716 13 1 0 -0.931765 -1.532928 -1.626322 14 1 0 -0.931765 1.532930 -1.626321 15 1 0 -0.775627 2.280918 -0.056347 16 1 0 -0.775627 -2.280918 -0.056349 17 8 0 -1.478349 -0.000001 1.570196 18 8 0 -3.004378 0.000000 -0.392731 19 16 0 -1.662369 0.000000 0.136421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 C 1.495205 2.444249 3.740279 4.265712 3.813076 8 C 2.444249 1.495205 2.564002 3.813076 4.265712 9 H 3.434364 2.158469 1.088083 2.167162 3.417019 10 H 3.878607 3.391768 2.158561 1.089541 2.156155 11 H 3.391768 3.878607 3.417576 2.156155 1.089541 12 H 2.158469 3.434364 3.916324 3.417019 2.167162 13 H 2.177202 3.018593 4.324594 4.893596 4.435249 14 H 3.018593 2.177202 3.167185 4.435249 4.893596 15 H 3.353720 2.177748 2.762488 4.104818 4.817860 16 H 2.177748 3.353720 4.531381 4.817860 4.104818 17 O 3.032506 3.032506 3.985255 4.719565 4.719565 18 O 3.762317 3.762317 5.060930 6.077853 6.077853 19 S 2.521362 2.521362 3.791449 4.714597 4.714597 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740279 2.621954 0.000000 9 H 3.916324 4.598128 2.832235 0.000000 10 H 3.417576 5.351684 4.704487 2.487111 0.000000 11 H 2.158561 4.704487 5.351684 4.313674 2.482244 12 H 1.088083 2.832235 4.598128 5.004368 4.313674 13 H 3.167185 1.105345 3.043078 5.133278 5.976478 14 H 4.324594 3.043078 1.105345 3.317810 5.301705 15 H 4.531381 3.630593 1.104665 2.639171 4.823440 16 H 2.762488 1.104665 3.630593 5.458418 5.881255 17 O 3.985255 2.639916 2.639916 4.491767 5.609895 18 O 5.060930 2.681099 2.681098 5.472142 7.073405 19 S 3.791449 1.789969 1.789969 4.322415 5.709706 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301705 3.317810 0.000000 14 H 5.976478 5.133278 3.065858 0.000000 15 H 5.881255 5.458418 4.127302 1.746048 0.000000 16 H 4.823440 2.639171 1.746048 4.127302 4.561835 17 O 5.609894 4.491767 3.586969 3.586969 2.888260 18 O 7.073405 5.472142 2.857856 2.857856 3.206723 19 S 5.709706 4.322415 2.447634 2.447634 2.454803 16 17 18 19 16 H 0.000000 17 O 2.888260 0.000000 18 O 3.206723 2.486332 0.000000 19 S 2.454803 1.445536 1.442564 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): 2.4461010 0.7316773 0.6544430 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 344.0934717501 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 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) = -0.901267788418E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232094 0.000002050 0.001441616 2 6 0.000232094 -0.000002051 0.001441617 3 6 0.000649356 -0.000048543 -0.000078119 4 6 0.001242446 0.000010177 -0.001984401 5 6 0.001242446 -0.000010177 -0.001984401 6 6 0.000649355 0.000048543 -0.000078120 7 6 0.000273645 -0.000190943 0.001820137 8 6 0.000273644 0.000190943 0.001820138 9 1 0.000053217 -0.000004125 -0.000003554 10 1 0.000130412 -0.000005263 -0.000302308 11 1 0.000130412 0.000005263 -0.000302308 12 1 0.000053217 0.000004125 -0.000003554 13 1 0.000060887 -0.000117175 0.000174469 14 1 0.000060887 0.000117175 0.000174469 15 1 0.000028872 -0.000034706 0.000234186 16 1 0.000028872 0.000034706 0.000234186 17 8 -0.004155871 0.000000003 0.000438065 18 8 0.000465098 -0.000000002 -0.003175205 19 16 -0.001651083 0.000000001 0.000133087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155871 RMS 0.000972188 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506602 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79016 # 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 0.690745 -0.712896 -0.419197 2 6 0 0.690745 0.712896 -0.419197 3 6 0 1.850162 1.413991 -0.111353 4 6 0 3.005520 0.697323 0.240066 5 6 0 3.005520 -0.697324 0.240066 6 6 0 1.850162 -1.413991 -0.111354 7 6 0 -0.671265 -1.311954 -0.565261 8 6 0 -0.671265 1.311955 -0.565260 9 1 0 1.857095 2.502054 -0.107033 10 1 0 3.904902 1.241169 0.527180 11 1 0 3.904902 -1.241170 0.527179 12 1 0 1.857095 -2.502054 -0.107034 13 1 0 -0.928106 -1.540445 -1.615924 14 1 0 -0.928106 1.540447 -1.615922 15 1 0 -0.773781 2.279196 -0.041316 16 1 0 -0.773781 -2.279196 -0.041318 17 8 0 -1.494885 -0.000001 1.572069 18 8 0 -3.002568 0.000000 -0.405375 19 16 0 -1.665556 0.000000 0.136690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406876 1.404265 0.000000 5 C 2.406876 2.789539 2.432282 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432282 1.404265 7 C 1.495085 2.444673 3.740910 4.266673 3.813800 8 C 2.444673 1.495085 2.563989 3.813800 4.266673 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.176619 3.021653 4.325645 4.891393 4.430459 14 H 3.021653 2.176619 3.162039 4.430459 4.891393 15 H 3.352648 2.177367 2.763794 4.106655 4.818917 16 H 2.177367 3.352648 4.530962 4.818917 4.106655 17 O 3.041437 3.041437 4.002827 4.744907 4.744906 18 O 3.761512 3.761512 5.063082 6.082760 6.082760 19 S 2.523765 2.523765 3.797521 4.723970 4.723970 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740910 2.623909 0.000000 9 H 3.916054 4.598830 2.831769 0.000000 10 H 3.417537 5.352866 4.705289 2.487080 0.000000 11 H 2.158599 4.705289 5.352866 4.313636 2.482339 12 H 1.088093 2.831769 4.598830 5.004108 4.313636 13 H 3.162039 1.105471 3.050581 5.135747 5.973963 14 H 4.325645 3.050581 1.105471 3.310405 5.295321 15 H 4.530962 3.630618 1.104800 2.641116 4.826050 16 H 2.763795 1.104800 3.630618 5.457672 5.882706 17 O 4.002827 2.639650 2.639650 4.507264 5.638262 18 O 5.063082 2.679880 2.679880 5.474085 7.079781 19 S 3.797521 1.789573 1.789573 4.327672 5.720401 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295321 3.310405 0.000000 14 H 5.973963 5.135747 3.080892 0.000000 15 H 5.882706 5.457672 4.134352 1.746125 0.000000 16 H 4.826050 2.641116 1.746125 4.134352 4.558393 17 O 5.638262 4.507264 3.585736 3.585736 2.884049 18 O 7.079781 5.474085 2.853382 2.853382 3.208546 19 S 5.720400 4.327672 2.447133 2.447133 2.453912 16 17 18 19 16 H 0.000000 17 O 2.884049 0.000000 18 O 3.208546 2.486642 0.000000 19 S 2.453912 1.445489 1.442718 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): 2.4499308 0.7296261 0.6523962 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 343.9827844248 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 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) = -0.906181140415E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233328 0.000002764 0.001381330 2 6 0.000233328 -0.000002764 0.001381331 3 6 0.000628919 -0.000047636 -0.000095431 4 6 0.001178476 0.000010560 -0.001920167 5 6 0.001178476 -0.000010559 -0.001920167 6 6 0.000628918 0.000047636 -0.000095432 7 6 0.000269607 -0.000181947 0.001783149 8 6 0.000269606 0.000181946 0.001783149 9 1 0.000051769 -0.000004035 -0.000006091 10 1 0.000122577 -0.000005065 -0.000291107 11 1 0.000122577 0.000005065 -0.000291108 12 1 0.000051769 0.000004035 -0.000006091 13 1 0.000057614 -0.000113950 0.000172184 14 1 0.000057614 0.000113950 0.000172184 15 1 0.000029112 -0.000035159 0.000229095 16 1 0.000029112 0.000035159 0.000229095 17 8 -0.004080708 0.000000002 0.000415589 18 8 0.000511640 -0.000000001 -0.003084314 19 16 -0.001573735 0.000000000 0.000162800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080708 RMS 0.000945632 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556241 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03447 # 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 0.691915 -0.712824 -0.411761 2 6 0 0.691915 0.712824 -0.411760 3 6 0 1.853521 1.413850 -0.111937 4 6 0 3.011906 0.697316 0.229669 5 6 0 3.011906 -0.697317 0.229669 6 6 0 1.853521 -1.413850 -0.111938 7 6 0 -0.669751 -1.312917 -0.555522 8 6 0 -0.669751 1.312917 -0.555521 9 1 0 1.860417 2.501922 -0.107507 10 1 0 3.913772 1.241216 0.508759 11 1 0 3.913772 -1.241217 0.508758 12 1 0 1.860417 -2.501923 -0.107509 13 1 0 -0.924547 -1.547995 -1.605365 14 1 0 -0.924546 1.547997 -1.605364 15 1 0 -0.771872 2.277400 -0.026160 16 1 0 -0.771872 -2.277400 -0.026162 17 8 0 -1.511566 -0.000001 1.573898 18 8 0 -3.000524 0.000000 -0.418015 19 16 0 -1.668676 0.000000 0.137018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827699 2.432195 1.404268 7 C 1.494963 2.445082 3.741514 4.267571 3.814457 8 C 2.445082 1.494963 2.563953 3.814457 4.267571 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915781 3.416833 2.167076 13 H 2.176040 3.024722 4.326721 4.889216 4.425682 14 H 3.024722 2.176040 3.156894 4.425682 4.889216 15 H 3.351537 2.176984 2.765098 4.108417 4.819892 16 H 2.176984 3.351537 4.530494 4.819893 4.108417 17 O 3.050620 3.050620 4.020550 4.770220 4.770219 18 O 3.760620 3.760620 5.065018 6.087286 6.087286 19 S 2.526196 2.526196 3.803528 4.733147 4.733147 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741514 2.625834 0.000000 9 H 3.915781 4.599507 2.831289 0.000000 10 H 3.417495 5.353968 4.706009 2.487053 0.000000 11 H 2.158634 4.706009 5.353968 4.313600 2.482433 12 H 1.088104 2.831289 4.599507 5.003845 4.313600 13 H 3.156894 1.105601 3.058090 5.138233 5.971478 14 H 4.326721 3.058090 1.105601 3.302964 5.288946 15 H 4.530494 3.630569 1.104934 2.643099 4.828569 16 H 2.765098 1.104934 3.630569 5.456875 5.884052 17 O 4.020550 2.639476 2.639476 4.522942 5.666518 18 O 5.065018 2.678649 2.678649 5.475836 7.085691 19 S 3.803528 1.789194 1.789194 4.332887 5.730841 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288946 3.302964 0.000000 14 H 5.971478 5.138233 3.095992 0.000000 15 H 5.884052 5.456875 4.141358 1.746202 0.000000 16 H 4.828569 2.643099 1.746202 4.141358 4.554800 17 O 5.666518 4.522942 3.584493 3.584493 2.879911 18 O 7.085691 5.475836 2.848819 2.848819 3.210450 19 S 5.730841 4.332887 2.446613 2.446613 2.453046 16 17 18 19 16 H 0.000000 17 O 2.879911 0.000000 18 O 3.210450 2.486909 0.000000 19 S 2.453046 1.445444 1.442872 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): 2.4535973 0.7276060 0.6503922 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 343.8731503403 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 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) = -0.910956745269E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232424 0.000003212 0.001325673 2 6 0.000232424 -0.000003213 0.001325674 3 6 0.000607039 -0.000046737 -0.000109064 4 6 0.001116892 0.000010870 -0.001858929 5 6 0.001116892 -0.000010870 -0.001858929 6 6 0.000607039 0.000046737 -0.000109065 7 6 0.000264516 -0.000175187 0.001747857 8 6 0.000264516 0.000175186 0.001747857 9 1 0.000050127 -0.000003951 -0.000008087 10 1 0.000115119 -0.000004900 -0.000280609 11 1 0.000115119 0.000004900 -0.000280609 12 1 0.000050127 0.000003951 -0.000008088 13 1 0.000054611 -0.000111352 0.000170196 14 1 0.000054611 0.000111352 0.000170196 15 1 0.000029229 -0.000035729 0.000224516 16 1 0.000029229 0.000035729 0.000224516 17 8 -0.003994965 0.000000002 0.000388181 18 8 0.000554454 -0.000000001 -0.002994973 19 16 -0.001499402 0.000000000 0.000183686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994965 RMS 0.000919176 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628245 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27878 # 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 0.693109 -0.712748 -0.404411 2 6 0 0.693110 0.712748 -0.404410 3 6 0 1.856854 1.413707 -0.112605 4 6 0 3.018135 0.697313 0.219308 5 6 0 3.018135 -0.697313 0.219308 6 6 0 1.856854 -1.413708 -0.112606 7 6 0 -0.668224 -1.313874 -0.545696 8 6 0 -0.668224 1.313874 -0.545695 9 1 0 1.863723 2.501790 -0.108114 10 1 0 3.922381 1.241263 0.490469 11 1 0 3.922381 -1.241264 0.490468 12 1 0 1.863722 -2.501790 -0.108116 13 1 0 -0.921079 -1.555610 -1.594634 14 1 0 -0.921079 1.555612 -1.594633 15 1 0 -0.769906 2.275526 -0.010850 16 1 0 -0.769906 -2.275525 -0.010852 17 8 0 -1.528353 -0.000001 1.575664 18 8 0 -2.998250 0.000000 -0.430650 19 16 0 -1.671731 0.000000 0.137392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 C 1.494838 2.445483 3.742096 4.268412 3.815052 8 C 2.445483 1.494838 2.563894 3.815052 4.268412 9 H 3.433858 2.158425 1.088114 2.167029 3.416743 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915507 3.416743 2.167029 13 H 2.175466 3.027819 4.327837 4.887070 4.420912 14 H 3.027819 2.175466 3.151738 4.420912 4.887070 15 H 3.350385 2.176598 2.766398 4.110108 4.820788 16 H 2.176598 3.350385 4.529974 4.820788 4.110108 17 O 3.060000 3.060000 4.038372 4.795466 4.795466 18 O 3.759632 3.759632 5.066730 6.091435 6.091435 19 S 2.528642 2.528642 3.809460 4.742130 4.742130 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742096 2.627748 0.000000 9 H 3.915507 4.600165 2.830790 0.000000 10 H 3.417451 5.354999 4.706651 2.487028 0.000000 11 H 2.158666 4.706651 5.354999 4.313563 2.482526 12 H 1.088114 2.830790 4.600165 5.003581 4.313563 13 H 3.151738 1.105732 3.065640 5.140755 5.969025 14 H 4.327837 3.065640 1.105732 3.295468 5.282572 15 H 4.529974 3.630453 1.105066 2.645119 4.831002 16 H 2.766398 1.105066 3.630453 5.456025 5.885294 17 O 4.038372 2.639366 2.639366 4.538749 5.694637 18 O 5.066730 2.677410 2.677410 5.477386 7.091144 19 S 3.809460 1.788827 1.788827 4.338048 5.741036 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282572 3.295468 0.000000 14 H 5.969025 5.140755 3.111222 0.000000 15 H 5.885294 5.456025 4.148352 1.746281 0.000000 16 H 4.831002 2.645119 1.746281 4.148352 4.551051 17 O 5.694637 4.538749 3.583224 3.583224 2.875811 18 O 7.091144 5.477386 2.844191 2.844191 3.212439 19 S 5.741036 4.338048 2.446082 2.446082 2.452199 16 17 18 19 16 H 0.000000 17 O 2.875811 0.000000 18 O 3.212439 2.487145 0.000000 19 S 2.452199 1.445401 1.443025 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): 2.4571148 0.7256209 0.6484315 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 343.7648914040 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 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) = -0.915596860349E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 0.000230022 0.000003454 0.001273789 2 6 0.000230022 -0.000003455 0.001273789 3 6 0.000584316 -0.000045844 -0.000119672 4 6 0.001057734 0.000011116 -0.001800215 5 6 0.001057734 -0.000011115 -0.001800215 6 6 0.000584316 0.000045844 -0.000119673 7 6 0.000258703 -0.000169778 0.001713340 8 6 0.000258703 0.000169777 0.001713340 9 1 0.000048356 -0.000003871 -0.000009639 10 1 0.000108019 -0.000004763 -0.000270702 11 1 0.000108019 0.000004763 -0.000270702 12 1 0.000048356 0.000003871 -0.000009639 13 1 0.000051845 -0.000109104 0.000168352 14 1 0.000051845 0.000109104 0.000168352 15 1 0.000029231 -0.000036365 0.000220190 16 1 0.000029231 0.000036365 0.000220190 17 8 -0.003902094 0.000000002 0.000357641 18 8 0.000593632 -0.000000001 -0.002906607 19 16 -0.001427991 0.000000000 0.000198080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902094 RMS 0.000892896 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717464 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52309 # 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 0.694323 -0.712669 -0.397136 2 6 0 0.694324 0.712669 -0.397135 3 6 0 1.860154 1.413565 -0.113347 4 6 0 3.024210 0.697311 0.208976 5 6 0 3.024210 -0.697311 0.208976 6 6 0 1.860154 -1.413565 -0.113348 7 6 0 -0.666686 -1.314829 -0.535781 8 6 0 -0.666686 1.314830 -0.535780 9 1 0 1.867002 2.501658 -0.108833 10 1 0 3.930739 1.241309 0.472291 11 1 0 3.930739 -1.241310 0.472290 12 1 0 1.867002 -2.501658 -0.108835 13 1 0 -0.917696 -1.563310 -1.583726 14 1 0 -0.917696 1.563311 -1.583724 15 1 0 -0.767888 2.273569 0.004629 16 1 0 -0.767889 -2.273569 0.004627 17 8 0 -1.545220 -0.000001 1.577349 18 8 0 -2.995748 0.000000 -0.443276 19 16 0 -1.674721 0.000000 0.137801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407484 1.404257 0.000000 5 C 2.407484 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 C 1.494713 2.445878 3.742661 4.269202 3.815587 8 C 2.445878 1.494713 2.563810 3.815587 4.269202 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392602 2.158695 1.089524 2.156242 11 H 3.392602 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915231 3.416656 2.166980 13 H 2.174900 3.030954 4.329001 4.884957 4.416147 14 H 3.030955 2.174900 3.146567 4.416147 4.884957 15 H 3.349193 2.176209 2.767695 4.111734 4.821607 16 H 2.176209 3.349193 4.529402 4.821607 4.111734 17 O 3.069534 3.069534 4.056254 4.820620 4.820620 18 O 3.758544 3.758544 5.068215 6.095208 6.095208 19 S 2.531092 2.531092 3.815310 4.750923 4.750923 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742661 2.629659 0.000000 9 H 3.915231 4.600808 2.830268 0.000000 10 H 3.417404 5.355966 4.707221 2.487005 0.000000 11 H 2.158695 4.707221 5.355966 4.313528 2.482619 12 H 1.088124 2.830268 4.600808 5.003316 4.313528 13 H 3.146567 1.105864 3.073253 5.143327 5.966608 14 H 4.329001 3.073253 1.105864 3.287908 5.276192 15 H 4.529402 3.630273 1.105199 2.647177 4.833360 16 H 2.767695 1.105199 3.630273 5.455118 5.886440 17 O 4.056254 2.639302 2.639302 4.554642 5.722598 18 O 5.068215 2.676166 2.676166 5.478729 7.096149 19 S 3.815310 1.788470 1.788470 4.343147 5.750993 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276192 3.287908 0.000000 14 H 5.966608 5.143327 3.126621 0.000000 15 H 5.886440 5.455118 4.155352 1.746360 0.000000 16 H 4.833360 2.647177 1.746360 4.155352 4.547137 17 O 5.722598 4.554642 3.581915 3.581915 2.871726 18 O 7.096149 5.478729 2.839518 2.839518 3.214512 19 S 5.750993 4.343147 2.445543 2.445543 2.451366 16 17 18 19 16 H 0.000000 17 O 2.871726 0.000000 18 O 3.214512 2.487359 0.000000 19 S 2.451366 1.445361 1.443177 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): 2.4604949 0.7236732 0.6465141 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 343.6582286107 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 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) = -0.920103590958E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226553 0.000003558 0.001225013 2 6 0.000226553 -0.000003558 0.001225013 3 6 0.000561206 -0.000044960 -0.000127797 4 6 0.001000956 0.000011333 -0.001743644 5 6 0.001000956 -0.000011333 -0.001743645 6 6 0.000561206 0.000044960 -0.000127798 7 6 0.000252401 -0.000165145 0.001679046 8 6 0.000252401 0.000165144 0.001679046 9 1 0.000046508 -0.000003794 -0.000010829 10 1 0.000101255 -0.000004648 -0.000261293 11 1 0.000101255 0.000004648 -0.000261293 12 1 0.000046508 0.000003794 -0.000010829 13 1 0.000049285 -0.000107029 0.000166557 14 1 0.000049285 0.000107029 0.000166557 15 1 0.000029129 -0.000037036 0.000215961 16 1 0.000029129 0.000037036 0.000215961 17 8 -0.003804509 0.000000002 0.000325236 18 8 0.000629315 -0.000000001 -0.002818924 19 16 -0.001359392 0.000000000 0.000207661 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804509 RMS 0.000866853 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822217 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76740 # 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 0.695552 -0.712588 -0.389926 2 6 0 0.695552 0.712589 -0.389926 3 6 0 1.863416 1.413422 -0.114152 4 6 0 3.030133 0.697312 0.198668 5 6 0 3.030133 -0.697312 0.198668 6 6 0 1.863416 -1.413422 -0.114153 7 6 0 -0.665141 -1.315787 -0.525775 8 6 0 -0.665141 1.315787 -0.525774 9 1 0 1.870247 2.501525 -0.109648 10 1 0 3.938852 1.241355 0.454210 11 1 0 3.938852 -1.241355 0.454209 12 1 0 1.870247 -2.501525 -0.109650 13 1 0 -0.914391 -1.571105 -1.572636 14 1 0 -0.914391 1.571106 -1.572635 15 1 0 -0.765824 2.271526 0.020286 16 1 0 -0.765824 -2.271526 0.020284 17 8 0 -1.562147 -0.000001 1.578942 18 8 0 -2.993020 0.000000 -0.455891 19 16 0 -1.677648 0.000000 0.138240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826844 2.431930 1.404243 7 C 1.494586 2.446272 3.743209 4.269945 3.816068 8 C 2.446272 1.494586 2.563701 3.816068 4.269945 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879363 3.417355 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.174343 3.034135 4.330218 4.882878 4.411383 14 H 3.034135 2.174343 3.141376 4.411383 4.882878 15 H 3.347959 2.175817 2.768992 4.113303 4.822355 16 H 2.175817 3.347959 4.528777 4.822355 4.113303 17 O 3.079193 3.079193 4.074164 4.845662 4.845662 18 O 3.757353 3.757353 5.069469 6.098612 6.098612 19 S 2.533539 2.533539 3.821073 4.759527 4.759527 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743209 2.631574 0.000000 9 H 3.914956 4.601438 2.829723 0.000000 10 H 3.417355 5.356874 4.707723 2.486984 0.000000 11 H 2.158721 4.707724 5.356874 4.313492 2.482710 12 H 1.088134 2.829723 4.601438 5.003051 4.313492 13 H 3.141376 1.105997 3.080940 5.145956 5.964227 14 H 4.330218 3.080940 1.105997 3.280277 5.269801 15 H 4.528777 3.630032 1.105331 2.649274 4.835651 16 H 2.768992 1.105331 3.630032 5.454152 5.887495 17 O 4.074164 2.639270 2.639270 4.570591 5.750389 18 O 5.069469 2.674921 2.674921 5.479862 7.100711 19 S 3.821073 1.788122 1.788122 4.348177 5.760718 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269801 3.280277 0.000000 14 H 5.964227 5.145956 3.142211 0.000000 15 H 5.887495 5.454152 4.162365 1.746441 0.000000 16 H 4.835651 2.649274 1.746441 4.162365 4.543052 17 O 5.750389 4.570591 3.580558 3.580558 2.867643 18 O 7.100711 5.479862 2.834818 2.834818 3.216672 19 S 5.760718 4.348177 2.445001 2.445001 2.450544 16 17 18 19 16 H 0.000000 17 O 2.867642 0.000000 18 O 3.216672 2.487557 0.000000 19 S 2.450544 1.445324 1.443328 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): 2.4637471 0.7217644 0.6446397 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 343.5533136083 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000125 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) = -0.924478958599E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222385 0.000003461 0.001178840 2 6 0.000222385 -0.000003462 0.001178840 3 6 0.000537905 -0.000044081 -0.000133920 4 6 0.000946548 0.000011431 -0.001688903 5 6 0.000946548 -0.000011430 -0.001688903 6 6 0.000537905 0.000044080 -0.000133921 7 6 0.000245761 -0.000160929 0.001644668 8 6 0.000245761 0.000160928 0.001644668 9 1 0.000044618 -0.000003719 -0.000011723 10 1 0.000094804 -0.000004551 -0.000252302 11 1 0.000094804 0.000004551 -0.000252302 12 1 0.000044618 0.000003719 -0.000011723 13 1 0.000046905 -0.000105017 0.000164753 14 1 0.000046905 0.000105017 0.000164753 15 1 0.000028934 -0.000037718 0.000211731 16 1 0.000028934 0.000037717 0.000211731 17 8 -0.003703905 0.000000002 0.000291859 18 8 0.000661660 0.000000000 -0.002731820 19 16 -0.001293477 0.000000000 0.000213673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703905 RMS 0.000841095 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940586 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01171 # 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 0.696791 -0.712506 -0.382776 2 6 0 0.696791 0.712506 -0.382775 3 6 0 1.866634 1.413279 -0.115013 4 6 0 3.035905 0.697314 0.188380 5 6 0 3.035905 -0.697314 0.188379 6 6 0 1.866634 -1.413279 -0.115014 7 6 0 -0.663590 -1.316747 -0.515679 8 6 0 -0.663590 1.316748 -0.515678 9 1 0 1.873453 2.501393 -0.110545 10 1 0 3.946728 1.241399 0.436212 11 1 0 3.946728 -1.241400 0.436211 12 1 0 1.873453 -2.501393 -0.110547 13 1 0 -0.911159 -1.579001 -1.561364 14 1 0 -0.911159 1.579002 -1.561362 15 1 0 -0.763716 2.269396 0.036123 16 1 0 -0.763717 -2.269396 0.036121 17 8 0 -1.579120 -0.000001 1.580432 18 8 0 -2.990070 0.000000 -0.468490 19 16 0 -1.680512 0.000000 0.138702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431840 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431840 1.404225 7 C 1.494459 2.446665 3.743743 4.270645 3.816499 8 C 2.446665 1.494459 2.563569 3.816499 4.270645 9 H 3.433334 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433334 3.914681 3.416486 2.166876 13 H 2.173795 3.037363 4.331490 4.880833 4.406619 14 H 3.037363 2.173795 3.136164 4.406619 4.880833 15 H 3.346684 2.175422 2.770293 4.114821 4.823036 16 H 2.175423 3.346684 4.528099 4.823036 4.114821 17 O 3.088951 3.088951 4.092079 4.870576 4.870576 18 O 3.756056 3.756056 5.070491 6.101648 6.101648 19 S 2.535976 2.535976 3.826745 4.767946 4.767946 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743743 2.633495 0.000000 9 H 3.914681 4.602055 2.829153 0.000000 10 H 3.417303 5.357728 4.708164 2.486965 0.000000 11 H 2.158745 4.708164 5.357728 4.313456 2.482799 12 H 1.088144 2.829153 4.602055 5.002785 4.313456 13 H 3.136164 1.106130 3.088706 5.148645 5.961881 14 H 4.331490 3.088706 1.106130 3.272574 5.263397 15 H 4.528099 3.629729 1.105462 2.651414 4.837885 16 H 2.770293 1.105462 3.629729 5.453127 5.888467 17 O 4.092079 2.639260 2.639260 4.586570 5.778002 18 O 5.070491 2.673679 2.673679 5.480779 7.104838 19 S 3.826745 1.787783 1.787783 4.353132 5.770218 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263397 3.272574 0.000000 14 H 5.961881 5.148645 3.158002 0.000000 15 H 5.888467 5.453127 4.169395 1.746523 0.000000 16 H 4.837885 2.651414 1.746523 4.169395 4.538791 17 O 5.778002 4.586570 3.579147 3.579147 2.863552 18 O 7.104838 5.480779 2.830104 2.830104 3.218919 19 S 5.770218 4.353132 2.444457 2.444457 2.449733 16 17 18 19 16 H 0.000000 17 O 2.863552 0.000000 18 O 3.218919 2.487742 0.000000 19 S 2.449733 1.445290 1.443476 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): 2.4668789 0.7198953 0.6428080 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 343.4502500139 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 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) = -0.928724938303E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 0.000217653 0.000003330 0.001134857 2 6 0.000217653 -0.000003330 0.001134857 3 6 0.000514779 -0.000043210 -0.000138383 4 6 0.000894338 0.000011555 -0.001635755 5 6 0.000894339 -0.000011554 -0.001635756 6 6 0.000514779 0.000043210 -0.000138384 7 6 0.000238902 -0.000156906 0.001610045 8 6 0.000238902 0.000156905 0.001610045 9 1 0.000042714 -0.000003646 -0.000012382 10 1 0.000088650 -0.000004467 -0.000243672 11 1 0.000088651 0.000004468 -0.000243672 12 1 0.000042714 0.000003646 -0.000012382 13 1 0.000044682 -0.000103006 0.000162909 14 1 0.000044682 0.000103006 0.000162909 15 1 0.000028662 -0.000038395 0.000207451 16 1 0.000028662 0.000038395 0.000207451 17 8 -0.003601471 0.000000001 0.000258156 18 8 0.000690835 0.000000000 -0.002645288 19 16 -0.001230127 0.000000000 0.000216994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601471 RMS 0.000815654 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072444 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25603 # 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 0.698038 -0.712422 -0.375678 2 6 0 0.698038 0.712422 -0.375677 3 6 0 1.869807 1.413137 -0.115924 4 6 0 3.041530 0.697318 0.178108 5 6 0 3.041530 -0.697319 0.178107 6 6 0 1.869807 -1.413137 -0.115925 7 6 0 -0.662036 -1.317711 -0.505492 8 6 0 -0.662036 1.317712 -0.505491 9 1 0 1.876614 2.501260 -0.111512 10 1 0 3.954373 1.241443 0.418287 11 1 0 3.954373 -1.241444 0.418286 12 1 0 1.876614 -2.501260 -0.111513 13 1 0 -0.907995 -1.586999 -1.549909 14 1 0 -0.907995 1.587000 -1.549908 15 1 0 -0.761570 2.267174 0.052141 16 1 0 -0.761570 -2.267174 0.052139 17 8 0 -1.596125 -0.000001 1.581812 18 8 0 -2.986899 0.000000 -0.481070 19 16 0 -1.683314 0.000000 0.139184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 C 1.494332 2.447058 3.744265 4.271306 3.816883 8 C 2.447058 1.494332 2.563415 3.816883 4.271306 9 H 3.433158 2.158418 1.088154 2.166822 3.416404 10 H 3.879650 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879650 3.417250 2.156331 1.089514 12 H 2.158418 3.433158 3.914406 3.416404 2.166822 13 H 2.173257 3.040641 4.332818 4.878821 4.401854 14 H 3.040641 2.173257 3.130930 4.401854 4.878821 15 H 3.345366 2.175026 2.771600 4.116295 4.823655 16 H 2.175026 3.345366 4.527370 4.823656 4.116295 17 O 3.098789 3.098790 4.109981 4.895353 4.895353 18 O 3.754652 3.754652 5.071279 6.104320 6.104320 19 S 2.538399 2.538399 3.832324 4.776183 4.776183 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744265 2.635423 0.000000 9 H 3.914406 4.602663 2.828560 0.000000 10 H 3.417250 5.358532 4.708546 2.486947 0.000000 11 H 2.158767 4.708546 5.358532 4.313421 2.482887 12 H 1.088154 2.828560 4.602663 5.002521 4.313421 13 H 3.130930 1.106263 3.096554 5.151398 5.959572 14 H 4.332818 3.096554 1.106263 3.264797 5.256978 15 H 4.527370 3.629361 1.105594 2.653600 4.840072 16 H 2.771600 1.105594 3.629361 5.452042 5.889361 17 O 4.109981 2.639265 2.639265 4.602561 5.805428 18 O 5.071279 2.672442 2.672442 5.481481 7.108535 19 S 3.832324 1.787451 1.787451 4.358009 5.779498 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256978 3.264797 0.000000 14 H 5.959572 5.151398 3.173999 0.000000 15 H 5.889361 5.452042 4.176440 1.746607 0.000000 16 H 4.840072 2.653600 1.746607 4.176440 4.534348 17 O 5.805428 4.602561 3.577676 3.577676 2.859450 18 O 7.108535 5.481481 2.825389 2.825389 3.221254 19 S 5.779498 4.358009 2.443915 2.443915 2.448932 16 17 18 19 16 H 0.000000 17 O 2.859450 0.000000 18 O 3.221254 2.487917 0.000000 19 S 2.448932 1.445260 1.443623 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): 2.4698967 0.7180664 0.6410186 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 343.3491094017 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 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) = -0.932843480180E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 0.000212535 0.000003141 0.001092749 2 6 0.000212534 -0.000003141 0.001092749 3 6 0.000491933 -0.000042346 -0.000141509 4 6 0.000844258 0.000011678 -0.001583998 5 6 0.000844258 -0.000011678 -0.001583998 6 6 0.000491933 0.000042346 -0.000141510 7 6 0.000231906 -0.000152948 0.001575119 8 6 0.000231906 0.000152947 0.001575119 9 1 0.000040814 -0.000003575 -0.000012851 10 1 0.000082775 -0.000004395 -0.000235351 11 1 0.000082775 0.000004395 -0.000235351 12 1 0.000040814 0.000003575 -0.000012851 13 1 0.000042596 -0.000100956 0.000161005 14 1 0.000042596 0.000100956 0.000161005 15 1 0.000028321 -0.000039057 0.000203091 16 1 0.000028321 0.000039057 0.000203091 17 8 -0.003498054 0.000000001 0.000224597 18 8 0.000716998 0.000000000 -0.002559386 19 16 -0.001169223 0.000000000 0.000218281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498054 RMS 0.000790556 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216828 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50034 # 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 0.699291 -0.712337 -0.368628 2 6 0 0.699291 0.712337 -0.368627 3 6 0 1.872931 1.412995 -0.116880 4 6 0 3.047008 0.697324 0.167849 5 6 0 3.047008 -0.697324 0.167848 6 6 0 1.872931 -1.412995 -0.116881 7 6 0 -0.660478 -1.318679 -0.495216 8 6 0 -0.660478 1.318679 -0.495215 9 1 0 1.879727 2.501128 -0.112539 10 1 0 3.961791 1.241486 0.400426 11 1 0 3.961791 -1.241487 0.400426 12 1 0 1.879727 -2.501128 -0.112541 13 1 0 -0.904895 -1.595099 -1.538271 14 1 0 -0.904895 1.595101 -1.538270 15 1 0 -0.759388 2.264859 0.068337 16 1 0 -0.759388 -2.264859 0.068335 17 8 0 -1.613154 -0.000001 1.583076 18 8 0 -2.983508 0.000000 -0.493626 19 16 0 -1.686055 0.000000 0.139682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447452 3.744775 4.271929 3.817223 8 C 2.447452 1.494205 2.563239 3.817223 4.271929 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914132 3.416323 2.166766 13 H 2.172729 3.043969 4.334202 4.876843 4.397089 14 H 3.043969 2.172729 3.125673 4.397089 4.876843 15 H 3.344006 2.174628 2.772919 4.117732 4.824218 16 H 2.174628 3.344006 4.526590 4.824218 4.117732 17 O 3.108693 3.108693 4.127856 4.919984 4.919984 18 O 3.753141 3.753141 5.071833 6.106631 6.106631 19 S 2.540803 2.540803 3.837807 4.784239 4.784239 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744775 2.637358 0.000000 9 H 3.914132 4.603261 2.827944 0.000000 10 H 3.417194 5.359291 4.708875 2.486930 0.000000 11 H 2.158786 4.708875 5.359291 4.313385 2.482973 12 H 1.088163 2.827944 4.603261 5.002257 4.313385 13 H 3.125673 1.106396 3.104482 5.154213 5.957299 14 H 4.334202 3.104482 1.106396 3.256949 5.250545 15 H 4.526589 3.628927 1.105726 2.655836 4.842221 16 H 2.772919 1.105726 3.628927 5.450897 5.890184 17 O 4.127856 2.639281 2.639281 4.618547 5.832664 18 O 5.071833 2.671214 2.671214 5.481964 7.111807 19 S 3.837807 1.787125 1.787125 4.362804 5.788562 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250545 3.256949 0.000000 14 H 5.957299 5.154213 3.190200 0.000000 15 H 5.890184 5.450897 4.183496 1.746692 0.000000 16 H 4.842221 2.655836 1.746692 4.183496 4.529717 17 O 5.832664 4.618547 3.576140 3.576140 2.855335 18 O 7.111807 5.481964 2.820685 2.820684 3.223678 19 S 5.788562 4.362804 2.443375 2.443375 2.448139 16 17 18 19 16 H 0.000000 17 O 2.855335 0.000000 18 O 3.223678 2.488084 0.000000 19 S 2.448139 1.445234 1.443767 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): 2.4728057 0.7162778 0.6392711 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 343.2499405417 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 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) = -0.936836521918E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 0.000207124 0.000002934 0.001052264 2 6 0.000207124 -0.000002935 0.001052265 3 6 0.000469496 -0.000041490 -0.000143540 4 6 0.000796200 0.000011805 -0.001533481 5 6 0.000796200 -0.000011804 -0.001533482 6 6 0.000469496 0.000041490 -0.000143540 7 6 0.000224833 -0.000148989 0.001539879 8 6 0.000224833 0.000148987 0.001539879 9 1 0.000038934 -0.000003504 -0.000013169 10 1 0.000077164 -0.000004332 -0.000227298 11 1 0.000077164 0.000004332 -0.000227298 12 1 0.000038934 0.000003504 -0.000013169 13 1 0.000040631 -0.000098847 0.000159034 14 1 0.000040631 0.000098846 0.000159034 15 1 0.000027925 -0.000039697 0.000198642 16 1 0.000027925 0.000039697 0.000198642 17 8 -0.003394264 0.000000001 0.000191521 18 8 0.000740307 0.000000000 -0.002474204 19 16 -0.001110653 0.000000000 0.000218021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394264 RMS 0.000765819 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004373290 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74465 # 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 0.700548 -0.712251 -0.361622 2 6 0 0.700549 0.712251 -0.361621 3 6 0 1.876004 1.412853 -0.117876 4 6 0 3.052342 0.697331 0.157602 5 6 0 3.052342 -0.697331 0.157602 6 6 0 1.876004 -1.412854 -0.117877 7 6 0 -0.658919 -1.319649 -0.484854 8 6 0 -0.658919 1.319649 -0.484853 9 1 0 1.882789 2.500997 -0.113620 10 1 0 3.968988 1.241529 0.382624 11 1 0 3.968988 -1.241529 0.382623 12 1 0 1.882789 -2.500997 -0.113622 13 1 0 -0.901856 -1.603301 -1.526452 14 1 0 -0.901856 1.603302 -1.526451 15 1 0 -0.757173 2.262447 0.084708 16 1 0 -0.757173 -2.262447 0.084706 17 8 0 -1.630199 -0.000001 1.584218 18 8 0 -2.979901 0.000000 -0.506154 19 16 0 -1.688735 0.000000 0.140193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790600 2.408474 1.404148 0.000000 5 C 2.408474 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825707 2.431571 1.404148 7 C 1.494078 2.447847 3.745274 4.272518 3.817523 8 C 2.447847 1.494078 2.563044 3.817523 4.272518 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913858 3.416243 2.166709 13 H 2.172211 3.047345 4.335641 4.874898 4.392323 14 H 3.047345 2.172211 3.120395 4.392323 4.874898 15 H 3.342602 2.174229 2.774251 4.119139 4.824728 16 H 2.174229 3.342602 4.525759 4.824729 4.119139 17 O 3.118650 3.118650 4.145690 4.944462 4.944461 18 O 3.751520 3.751520 5.072152 6.108584 6.108584 19 S 2.543186 2.543186 3.843192 4.792117 4.792117 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745274 2.639298 0.000000 9 H 3.913858 4.603849 2.827308 0.000000 10 H 3.417137 5.360006 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360006 4.313350 2.483058 12 H 1.088173 2.827308 4.603849 5.001994 4.313350 13 H 3.120395 1.106528 3.112488 5.157092 5.955061 14 H 4.335641 3.112488 1.106528 3.249030 5.244098 15 H 4.525759 3.628425 1.105858 2.658127 4.844339 16 H 2.774251 1.105858 3.628425 5.449691 5.890942 17 O 4.145690 2.639302 2.639302 4.634515 5.859703 18 O 5.072152 2.669997 2.669997 5.482227 7.114659 19 S 3.843192 1.786807 1.786807 4.367515 5.797413 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244098 3.249030 0.000000 14 H 5.955061 5.157092 3.206603 0.000000 15 H 5.890942 5.449691 4.190558 1.746779 0.000000 16 H 4.844339 2.658127 1.746779 4.190558 4.524894 17 O 5.859703 4.634515 3.574538 3.574538 2.851206 18 O 7.114659 5.482227 2.815999 2.815999 3.226190 19 S 5.797413 4.367515 2.442838 2.442838 2.447357 16 17 18 19 16 H 0.000000 17 O 2.851206 0.000000 18 O 3.226190 2.488243 0.000000 19 S 2.447357 1.445211 1.443909 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): 2.4756104 0.7145297 0.6375649 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 343.1527772297 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 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) = -0.940705996469E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 0.000201569 0.000002586 0.001013226 2 6 0.000201569 -0.000002587 0.001013227 3 6 0.000447392 -0.000040641 -0.000144713 4 6 0.000750152 0.000011814 -0.001484062 5 6 0.000750152 -0.000011813 -0.001484062 6 6 0.000447392 0.000040641 -0.000144714 7 6 0.000217719 -0.000144972 0.001504347 8 6 0.000217719 0.000144971 0.001504347 9 1 0.000037081 -0.000003435 -0.000013366 10 1 0.000071803 -0.000004275 -0.000219484 11 1 0.000071803 0.000004275 -0.000219484 12 1 0.000037081 0.000003435 -0.000013366 13 1 0.000038770 -0.000096675 0.000156997 14 1 0.000038770 0.000096674 0.000156998 15 1 0.000027482 -0.000040311 0.000194104 16 1 0.000027482 0.000040311 0.000194104 17 8 -0.003290538 0.000000001 0.000159164 18 8 0.000760916 0.000000000 -0.002389830 19 16 -0.001054315 0.000000000 0.000216566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290538 RMS 0.000741457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542069 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98896 # 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 0.701808 -0.712164 -0.354657 2 6 0 0.701808 0.712164 -0.354657 3 6 0 1.879025 1.412713 -0.118909 4 6 0 3.057532 0.697339 0.147365 5 6 0 3.057532 -0.697340 0.147365 6 6 0 1.879025 -1.412713 -0.118910 7 6 0 -0.657358 -1.320621 -0.474405 8 6 0 -0.657358 1.320622 -0.474404 9 1 0 1.885797 2.500866 -0.114748 10 1 0 3.975966 1.241570 0.364875 11 1 0 3.975966 -1.241571 0.364874 12 1 0 1.885797 -2.500866 -0.114750 13 1 0 -0.898875 -1.611600 -1.514451 14 1 0 -0.898875 1.611601 -1.514450 15 1 0 -0.754928 2.259937 0.101251 16 1 0 -0.754928 -2.259937 0.101249 17 8 0 -1.647255 -0.000001 1.585235 18 8 0 -2.976077 0.000000 -0.518652 19 16 0 -1.691356 0.000000 0.140716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 C 1.493952 2.448242 3.745762 4.273075 3.817785 8 C 2.448242 1.493952 2.562830 3.817785 4.273075 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880067 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.171703 3.050769 4.337135 4.872986 4.387558 14 H 3.050769 2.171703 3.115096 4.387558 4.872986 15 H 3.341155 2.173829 2.775602 4.120520 4.825190 16 H 2.173829 3.341155 4.524880 4.825190 4.120520 17 O 3.128650 3.128650 4.163474 4.968779 4.968779 18 O 3.749788 3.749788 5.072235 6.110180 6.110180 19 S 2.545546 2.545546 3.848478 4.799819 4.799819 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745762 2.641243 0.000000 9 H 3.913587 4.604428 2.826653 0.000000 10 H 3.417079 5.360682 4.709388 2.486900 0.000000 11 H 2.158819 4.709388 5.360682 4.313314 2.483141 12 H 1.088182 2.826653 4.604428 5.001732 4.313314 13 H 3.115096 1.106659 3.120569 5.160034 5.952859 14 H 4.337135 3.120569 1.106659 3.241043 5.237639 15 H 4.524880 3.627850 1.105989 2.660475 4.846434 16 H 2.775602 1.105989 3.627850 5.448425 5.891639 17 O 4.163474 2.639328 2.639328 4.650455 5.886543 18 O 5.072235 2.668793 2.668793 5.482271 7.117094 19 S 3.848478 1.786495 1.786495 4.372141 5.806055 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237639 3.241043 0.000000 14 H 5.952859 5.160034 3.223201 0.000000 15 H 5.891639 5.448424 4.197620 1.746868 0.000000 16 H 4.846434 2.660475 1.746868 4.197620 4.519874 17 O 5.886543 4.650455 3.572867 3.572867 2.847064 18 O 7.117094 5.482271 2.811341 2.811341 3.228792 19 S 5.806055 4.372141 2.442306 2.442306 2.446584 16 17 18 19 16 H 0.000000 17 O 2.847064 0.000000 18 O 3.228792 2.488394 0.000000 19 S 2.446584 1.445191 1.444048 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): 2.4783145 0.7128219 0.6358998 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 343.0576433873 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 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) = -0.944453836391E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 0.000195853 0.000002241 0.000975461 2 6 0.000195853 -0.000002242 0.000975461 3 6 0.000425822 -0.000039801 -0.000145151 4 6 0.000705958 0.000011845 -0.001435671 5 6 0.000705958 -0.000011844 -0.001435671 6 6 0.000425822 0.000039801 -0.000145152 7 6 0.000210599 -0.000140895 0.001468570 8 6 0.000210599 0.000140894 0.001468570 9 1 0.000035265 -0.000003368 -0.000013465 10 1 0.000066680 -0.000004224 -0.000211881 11 1 0.000066680 0.000004224 -0.000211881 12 1 0.000035265 0.000003368 -0.000013465 13 1 0.000037003 -0.000094432 0.000154895 14 1 0.000037004 0.000094432 0.000154895 15 1 0.000027000 -0.000040895 0.000189477 16 1 0.000027000 0.000040894 0.000189478 17 8 -0.003187204 0.000000001 0.000127710 18 8 0.000778965 0.000000000 -0.002306360 19 16 -0.001000121 0.000000000 0.000214180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187204 RMS 0.000717481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723632 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23327 # 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 0.703069 -0.712077 -0.347731 2 6 0 0.703069 0.712077 -0.347731 3 6 0 1.881992 1.412573 -0.119977 4 6 0 3.062580 0.697349 0.137138 5 6 0 3.062580 -0.697349 0.137138 6 6 0 1.881992 -1.412573 -0.119978 7 6 0 -0.655797 -1.321595 -0.463873 8 6 0 -0.655797 1.321595 -0.463872 9 1 0 1.888750 2.500736 -0.115919 10 1 0 3.982729 1.241611 0.347175 11 1 0 3.982729 -1.241612 0.347174 12 1 0 1.888750 -2.500736 -0.115920 13 1 0 -0.895951 -1.619994 -1.502269 14 1 0 -0.895950 1.619996 -1.502268 15 1 0 -0.752654 2.257326 0.117961 16 1 0 -0.752654 -2.257326 0.117959 17 8 0 -1.664314 -0.000001 1.586121 18 8 0 -2.972039 0.000000 -0.531114 19 16 0 -1.693916 0.000000 0.141249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825146 2.431391 1.404080 7 C 1.493826 2.448638 3.746240 4.273602 3.818013 8 C 2.448638 1.493826 2.562599 3.818013 4.273602 9 H 3.432455 2.158443 1.088192 2.166592 3.416088 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913317 3.416088 2.166592 13 H 2.171205 3.054240 4.338682 4.871108 4.382795 14 H 3.054240 2.171205 3.109778 4.382795 4.871108 15 H 3.339664 2.173428 2.776974 4.121881 4.825607 16 H 2.173428 3.339664 4.523951 4.825607 4.121881 17 O 3.138685 3.138685 4.181199 4.992933 4.992932 18 O 3.747946 3.747946 5.072082 6.111422 6.111422 19 S 2.547880 2.547880 3.853663 4.807345 4.807345 6 7 8 9 10 6 C 0.000000 7 C 2.562599 0.000000 8 C 3.746240 2.643190 0.000000 9 H 3.913317 4.604998 2.825980 0.000000 10 H 3.417019 5.361320 4.709578 2.486886 0.000000 11 H 2.158832 4.709578 5.361320 4.313278 2.483222 12 H 1.088192 2.825980 4.604998 5.001472 4.313278 13 H 3.109778 1.106790 3.128721 5.163036 5.950693 14 H 4.338682 3.128721 1.106790 3.232990 5.231169 15 H 4.523951 3.627201 1.106120 2.662886 4.848512 16 H 2.776974 1.106120 3.627201 5.447097 5.892280 17 O 4.181199 2.639355 2.639355 4.666357 5.913179 18 O 5.072082 2.667604 2.667604 5.482092 7.119114 19 S 3.853663 1.786190 1.786190 4.376678 5.814491 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231169 3.232990 0.000000 14 H 5.950693 5.163036 3.239990 0.000000 15 H 5.892280 5.447097 4.204675 1.746959 0.000000 16 H 4.848512 2.662886 1.746959 4.204675 4.514652 17 O 5.913179 4.666357 3.571123 3.571123 2.842911 18 O 7.119114 5.482092 2.806718 2.806718 3.231484 19 S 5.814491 4.376678 2.441778 2.441778 2.445820 16 17 18 19 16 H 0.000000 17 O 2.842911 0.000000 18 O 3.231484 2.488540 0.000000 19 S 2.445820 1.445176 1.444185 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): 2.4809213 0.7111545 0.6342754 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 342.9645569946 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 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) = -0.948081976885E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 0.000190057 0.000001838 0.000938859 2 6 0.000190057 -0.000001839 0.000938859 3 6 0.000404735 -0.000038967 -0.000145004 4 6 0.000663588 0.000011823 -0.001388221 5 6 0.000663588 -0.000011822 -0.001388221 6 6 0.000404735 0.000038967 -0.000145005 7 6 0.000203495 -0.000136755 0.001432581 8 6 0.000203495 0.000136754 0.001432581 9 1 0.000033490 -0.000003300 -0.000013486 10 1 0.000061786 -0.000004177 -0.000204473 11 1 0.000061786 0.000004177 -0.000204473 12 1 0.000033490 0.000003300 -0.000013486 13 1 0.000035325 -0.000092127 0.000152728 14 1 0.000035326 0.000092127 0.000152728 15 1 0.000026487 -0.000041446 0.000184771 16 1 0.000026487 0.000041446 0.000184771 17 8 -0.003084507 0.000000001 0.000097296 18 8 0.000794549 0.000000000 -0.002223905 19 16 -0.000947970 0.000000000 0.000211103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084507 RMS 0.000693896 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004917250 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47758 # 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 0.704329 -0.711990 -0.340843 2 6 0 0.704329 0.711990 -0.340842 3 6 0 1.884904 1.412434 -0.121076 4 6 0 3.067486 0.697359 0.126920 5 6 0 3.067486 -0.697359 0.126919 6 6 0 1.884904 -1.412434 -0.121077 7 6 0 -0.654236 -1.322569 -0.453257 8 6 0 -0.654236 1.322569 -0.453256 9 1 0 1.891646 2.500607 -0.117127 10 1 0 3.989280 1.241651 0.329522 11 1 0 3.989280 -1.241651 0.329521 12 1 0 1.891646 -2.500607 -0.117129 13 1 0 -0.893080 -1.628481 -1.489906 14 1 0 -0.893080 1.628482 -1.489905 15 1 0 -0.750354 2.254612 0.134834 16 1 0 -0.750354 -2.254612 0.134832 17 8 0 -1.681374 -0.000001 1.586875 18 8 0 -2.967786 0.000000 -0.543539 19 16 0 -1.696417 0.000000 0.141790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824868 2.431302 1.404042 7 C 1.493701 2.449034 3.746708 4.274100 3.818207 8 C 2.449034 1.493701 2.562353 3.818207 4.274100 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880336 3.416959 2.156505 1.089498 12 H 2.158453 3.432280 3.913049 3.416013 2.166532 13 H 2.170718 3.057755 4.340283 4.869264 4.378035 14 H 3.057755 2.170718 3.104442 4.378035 4.869264 15 H 3.338127 2.173028 2.778370 4.123227 4.825981 16 H 2.173028 3.338128 4.522975 4.825981 4.123227 17 O 3.148746 3.148746 4.198858 5.016916 5.016916 18 O 3.745991 3.745991 5.071691 6.112310 6.112310 19 S 2.550185 2.550185 3.858747 4.814696 4.814696 6 7 8 9 10 6 C 0.000000 7 C 2.562353 0.000000 8 C 3.746708 2.645138 0.000000 9 H 3.913049 4.605559 2.825292 0.000000 10 H 3.416959 5.361922 4.709728 2.486873 0.000000 11 H 2.158843 4.709728 5.361922 4.313242 2.483302 12 H 1.088201 2.825292 4.605559 5.001214 4.313242 13 H 3.104442 1.106919 3.136939 5.166100 5.948564 14 H 4.340283 3.136939 1.106919 3.224875 5.224690 15 H 4.522975 3.626473 1.106251 2.665363 4.850580 16 H 2.778370 1.106251 3.626473 5.445710 5.892868 17 O 4.198858 2.639382 2.639382 4.682214 5.939609 18 O 5.071691 2.666431 2.666431 5.481692 7.120724 19 S 3.858747 1.785892 1.785892 4.381126 5.822722 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224690 3.224875 0.000000 14 H 5.948564 5.166100 3.256963 0.000000 15 H 5.892868 5.445709 4.211717 1.747051 0.000000 16 H 4.850580 2.665363 1.747051 4.211717 4.509223 17 O 5.939608 4.682214 3.569305 3.569305 2.838749 18 O 7.120724 5.481692 2.802137 2.802137 3.234265 19 S 5.822722 4.381126 2.441257 2.441257 2.445068 16 17 18 19 16 H 0.000000 17 O 2.838749 0.000000 18 O 3.234265 2.488679 0.000000 19 S 2.445068 1.445163 1.444319 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): 2.4834337 0.7095272 0.6326912 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 342.8735299282 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 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) = -0.951592356279E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184175 0.000001445 0.000903312 2 6 0.000184175 -0.000001445 0.000903312 3 6 0.000384238 -0.000038141 -0.000144355 4 6 0.000622936 0.000011824 -0.001341678 5 6 0.000622936 -0.000011823 -0.001341678 6 6 0.000384238 0.000038141 -0.000144356 7 6 0.000196422 -0.000132542 0.001396441 8 6 0.000196422 0.000132541 0.001396441 9 1 0.000031758 -0.000003234 -0.000013442 10 1 0.000057111 -0.000004134 -0.000197238 11 1 0.000057111 0.000004134 -0.000197238 12 1 0.000031758 0.000003234 -0.000013442 13 1 0.000033724 -0.000089759 0.000150503 14 1 0.000033725 0.000089759 0.000150503 15 1 0.000025948 -0.000041965 0.000179990 16 1 0.000025948 0.000041965 0.000179990 17 8 -0.002982639 0.000000001 0.000068006 18 8 0.000807818 0.000000000 -0.002142522 19 16 -0.000897804 0.000000000 0.000207452 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982639 RMS 0.000670710 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005125377 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72190 # 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 0.705588 -0.711903 -0.333989 2 6 0 0.705588 0.711903 -0.333989 3 6 0 1.887760 1.412296 -0.122206 4 6 0 3.072251 0.697370 0.116709 5 6 0 3.072251 -0.697371 0.116709 6 6 0 1.887759 -1.412297 -0.122207 7 6 0 -0.652677 -1.323542 -0.442560 8 6 0 -0.652677 1.323543 -0.442559 9 1 0 1.894483 2.500479 -0.118370 10 1 0 3.995621 1.241690 0.311913 11 1 0 3.995621 -1.241690 0.311912 12 1 0 1.894483 -2.500479 -0.118372 13 1 0 -0.890261 -1.637056 -1.477363 14 1 0 -0.890261 1.637057 -1.477362 15 1 0 -0.748029 2.251791 0.151867 16 1 0 -0.748029 -2.251791 0.151866 17 8 0 -1.698428 -0.000001 1.587493 18 8 0 -2.963321 0.000000 -0.555923 19 16 0 -1.698858 0.000000 0.142338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824593 2.431213 1.404001 7 C 1.493578 2.449430 3.747166 4.274571 3.818371 8 C 2.449430 1.493578 2.562093 3.818371 4.274571 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880468 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912783 3.415939 2.166472 13 H 2.170241 3.061315 4.341935 4.867455 4.373280 14 H 3.061315 2.170241 3.099091 4.373280 4.867455 15 H 3.336546 2.172629 2.779793 4.124560 4.826316 16 H 2.172629 3.336546 4.521950 4.826316 4.124560 17 O 3.158828 3.158828 4.216443 5.040725 5.040725 18 O 3.743923 3.743923 5.071062 6.112846 6.112846 19 S 2.552461 2.552461 3.863728 4.821874 4.821874 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747166 2.647085 0.000000 9 H 3.912783 4.606111 2.824589 0.000000 10 H 3.416897 5.362492 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362492 4.313207 2.483380 12 H 1.088210 2.824589 4.606111 5.000958 4.313207 13 H 3.099091 1.107047 3.145220 5.169222 5.946472 14 H 4.341935 3.145220 1.107047 3.216700 5.218205 15 H 4.521950 3.625665 1.106382 2.667911 4.852642 16 H 2.779793 1.106382 3.625665 5.444260 5.893407 17 O 4.216443 2.639408 2.639408 4.698019 5.965827 18 O 5.071062 2.665276 2.665276 5.481068 7.121924 19 S 3.863728 1.785600 1.785600 4.385484 5.830750 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218205 3.216700 0.000000 14 H 5.946472 5.169222 3.274113 0.000000 15 H 5.893406 5.444260 4.218738 1.747145 0.000000 16 H 4.852642 2.667910 1.747145 4.218738 4.503582 17 O 5.965827 4.698019 3.567412 3.567412 2.834580 18 O 7.121924 5.481068 2.797603 2.797603 3.237136 19 S 5.830750 4.385484 2.440741 2.440741 2.444326 16 17 18 19 16 H 0.000000 17 O 2.834580 0.000000 18 O 3.237136 2.488813 0.000000 19 S 2.444326 1.445155 1.444450 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): 2.4858542 0.7079399 0.6311470 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 342.7845727312 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 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) = -0.954986916892E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178220 0.000001091 0.000868748 2 6 0.000178220 -0.000001091 0.000868748 3 6 0.000364366 -0.000037324 -0.000143282 4 6 0.000583933 0.000011865 -0.001295996 5 6 0.000583933 -0.000011864 -0.001295996 6 6 0.000364366 0.000037324 -0.000143283 7 6 0.000189406 -0.000128288 0.001360187 8 6 0.000189406 0.000128287 0.001360187 9 1 0.000030074 -0.000003168 -0.000013348 10 1 0.000052648 -0.000004093 -0.000190170 11 1 0.000052648 0.000004093 -0.000190170 12 1 0.000030074 0.000003168 -0.000013348 13 1 0.000032195 -0.000087330 0.000148223 14 1 0.000032195 0.000087330 0.000148223 15 1 0.000025387 -0.000042448 0.000175144 16 1 0.000025387 0.000042448 0.000175144 17 8 -0.002881746 0.000000001 0.000039931 18 8 0.000818848 0.000000000 -0.002062303 19 16 -0.000849563 0.000000000 0.000203364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881746 RMS 0.000647926 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005347124 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96621 # 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 0.706845 -0.711815 -0.327171 2 6 0 0.706845 0.711816 -0.327170 3 6 0 1.890557 1.412160 -0.123364 4 6 0 3.076876 0.697383 0.106507 5 6 0 3.076876 -0.697383 0.106507 6 6 0 1.890557 -1.412160 -0.123365 7 6 0 -0.651118 -1.324514 -0.431784 8 6 0 -0.651118 1.324514 -0.431783 9 1 0 1.897261 2.500352 -0.119646 10 1 0 4.001754 1.241728 0.294348 11 1 0 4.001753 -1.241728 0.294347 12 1 0 1.897261 -2.500352 -0.119648 13 1 0 -0.887494 -1.645717 -1.464639 14 1 0 -0.887494 1.645718 -1.464638 15 1 0 -0.745681 2.248862 0.169056 16 1 0 -0.745681 -2.248862 0.169054 17 8 0 -1.715473 -0.000001 1.587973 18 8 0 -2.958643 0.000000 -0.568263 19 16 0 -1.701241 0.000000 0.142893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824320 2.431124 1.403959 7 C 1.493455 2.449826 3.747615 4.275016 3.818506 8 C 2.449826 1.493455 2.561819 3.818506 4.275016 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.169775 3.064916 4.343639 4.865680 4.368531 14 H 3.064916 2.169775 3.093725 4.368531 4.865680 15 H 3.334919 2.172230 2.781246 4.125886 4.826615 16 H 2.172230 3.334919 4.520879 4.826615 4.125886 17 O 3.168924 3.168924 4.233949 5.064355 5.064355 18 O 3.741739 3.741739 5.070195 6.113031 6.113031 19 S 2.554705 2.554705 3.868605 4.828878 4.828878 6 7 8 9 10 6 C 0.000000 7 C 2.561819 0.000000 8 C 3.747615 2.649028 0.000000 9 H 3.912520 4.606655 2.823873 0.000000 10 H 3.416834 5.363029 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363029 4.313171 2.483456 12 H 1.088219 2.823873 4.606655 5.000704 4.313171 13 H 3.093725 1.107174 3.153559 5.172403 5.944419 14 H 4.343639 3.153559 1.107174 3.208467 5.211716 15 H 4.520878 3.624771 1.106511 2.670531 4.854704 16 H 2.781246 1.106511 3.624771 5.442750 5.893899 17 O 4.233949 2.639432 2.639432 4.713764 5.991831 18 O 5.070195 2.664139 2.664139 5.480221 7.122718 19 S 3.868605 1.785315 1.785315 4.389750 5.838576 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211716 3.208467 0.000000 14 H 5.944419 5.172403 3.291434 0.000000 15 H 5.893899 5.442750 4.225732 1.747240 0.000000 16 H 4.854704 2.670531 1.747240 4.225732 4.497724 17 O 5.991831 4.713764 3.565441 3.565441 2.830407 18 O 7.122718 5.480221 2.793123 2.793123 3.240096 19 S 5.838576 4.389750 2.440231 2.440231 2.443596 16 17 18 19 16 H 0.000000 17 O 2.830407 0.000000 18 O 3.240096 2.488940 0.000000 19 S 2.443596 1.445149 1.444578 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): 2.4881852 0.7063925 0.6296424 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 342.6976925232 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 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) = -0.958267604147E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 0.000172302 0.000000615 0.000835129 2 6 0.000172302 -0.000000616 0.000835129 3 6 0.000344950 -0.000036513 -0.000141888 4 6 0.000546620 0.000011789 -0.001251127 5 6 0.000546620 -0.000011788 -0.001251128 6 6 0.000344951 0.000036513 -0.000141889 7 6 0.000182449 -0.000123978 0.001323864 8 6 0.000182449 0.000123977 0.001323864 9 1 0.000028439 -0.000003103 -0.000013212 10 1 0.000048389 -0.000004054 -0.000183261 11 1 0.000048389 0.000004054 -0.000183261 12 1 0.000028439 0.000003103 -0.000013213 13 1 0.000030733 -0.000084851 0.000145893 14 1 0.000030733 0.000084851 0.000145893 15 1 0.000024809 -0.000042896 0.000170239 16 1 0.000024809 0.000042896 0.000170240 17 8 -0.002781948 0.000000001 0.000013102 18 8 0.000827749 0.000000000 -0.001983298 19 16 -0.000803184 0.000000000 0.000198926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781948 RMS 0.000625546 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005584205 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21052 # 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 0.708099 -0.711728 -0.320385 2 6 0 0.708099 0.711728 -0.320385 3 6 0 1.893296 1.412025 -0.124550 4 6 0 3.081361 0.697396 0.096314 5 6 0 3.081361 -0.697396 0.096313 6 6 0 1.893296 -1.412025 -0.124551 7 6 0 -0.649562 -1.325483 -0.420928 8 6 0 -0.649561 1.325483 -0.420927 9 1 0 1.899978 2.500227 -0.120951 10 1 0 4.007680 1.241765 0.276825 11 1 0 4.007680 -1.241766 0.276824 12 1 0 1.899977 -2.500227 -0.120953 13 1 0 -0.884777 -1.654459 -1.451734 14 1 0 -0.884777 1.654460 -1.451733 15 1 0 -0.743310 2.245822 0.186396 16 1 0 -0.743310 -2.245822 0.186394 17 8 0 -1.732505 -0.000001 1.588312 18 8 0 -2.953754 0.000000 -0.580556 19 16 0 -1.703564 0.000000 0.143454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791352 2.409609 1.403914 0.000000 5 C 2.409609 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824050 2.431036 1.403914 7 C 1.493334 2.450221 3.748055 4.275437 3.818614 8 C 2.450221 1.493334 2.561534 3.818614 4.275437 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880726 3.394825 2.158867 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166350 13 H 2.169319 3.068558 4.345393 4.863942 4.363792 14 H 3.068558 2.169319 3.088346 4.363792 4.863942 15 H 3.333244 2.171833 2.782732 4.127208 4.826879 16 H 2.171833 3.333244 4.519759 4.826879 4.127208 17 O 3.179029 3.179029 4.251370 5.087802 5.087802 18 O 3.739440 3.739440 5.069088 6.112866 6.112866 19 S 2.556916 2.556916 3.873376 4.835710 4.835710 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748055 2.650966 0.000000 9 H 3.912259 4.607189 2.823147 0.000000 10 H 3.416771 5.363536 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363536 4.313136 2.483531 12 H 1.088228 2.823147 4.607189 5.000453 4.313136 13 H 3.088346 1.107300 3.161953 5.175641 5.942404 14 H 4.345393 3.161953 1.107300 3.200181 5.205225 15 H 4.519759 3.623789 1.106640 2.673229 4.856770 16 H 2.782732 1.106640 3.623789 5.441177 5.894349 17 O 4.251370 2.639454 2.639454 4.729445 6.017616 18 O 5.069088 2.663023 2.663023 5.479150 7.123107 19 S 3.873376 1.785036 1.785036 4.393923 5.846202 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205225 3.200181 0.000000 14 H 5.942405 5.175641 3.308919 0.000000 15 H 5.894349 5.441177 4.232691 1.747337 0.000000 16 H 4.856770 2.673229 1.747337 4.232691 4.491644 17 O 6.017616 4.729445 3.563391 3.563391 2.826233 18 O 7.123107 5.479150 2.788701 2.788701 3.243145 19 S 5.846202 4.393922 2.439728 2.439728 2.442877 16 17 18 19 16 H 0.000000 17 O 2.826233 0.000000 18 O 3.243145 2.489063 0.000000 19 S 2.442877 1.445147 1.444703 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): 2.4904286 0.7048848 0.6281772 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 342.6128957557 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 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) = -0.961436365569E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 0.000166356 0.000000174 0.000802392 2 6 0.000166355 -0.000000174 0.000802392 3 6 0.000326166 -0.000035712 -0.000140188 4 6 0.000510862 0.000011745 -0.001207075 5 6 0.000510862 -0.000011744 -0.001207075 6 6 0.000326166 0.000035712 -0.000140189 7 6 0.000175565 -0.000119637 0.001287512 8 6 0.000175565 0.000119636 0.001287512 9 1 0.000026854 -0.000003039 -0.000013042 10 1 0.000044328 -0.000004017 -0.000176501 11 1 0.000044328 0.000004017 -0.000176501 12 1 0.000026854 0.000003039 -0.000013042 13 1 0.000029333 -0.000082322 0.000143514 14 1 0.000029333 0.000082322 0.000143514 15 1 0.000024217 -0.000043306 0.000165284 16 1 0.000024217 0.000043305 0.000165284 17 8 -0.002683342 0.000000001 -0.000012437 18 8 0.000834597 0.000000000 -0.001905569 19 16 -0.000758615 0.000000000 0.000194214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683342 RMS 0.000603573 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005837155 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45483 # 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 0.709348 -0.711642 -0.313633 2 6 0 0.709348 0.711642 -0.313632 3 6 0 1.895976 1.411892 -0.125761 4 6 0 3.085707 0.697409 0.086128 5 6 0 3.085707 -0.697410 0.086128 6 6 0 1.895975 -1.411892 -0.125762 7 6 0 -0.648007 -1.326448 -0.409996 8 6 0 -0.648007 1.326448 -0.409995 9 1 0 1.902632 2.500102 -0.122285 10 1 0 4.013402 1.241801 0.259343 11 1 0 4.013402 -1.241802 0.259342 12 1 0 1.902632 -2.500103 -0.122286 13 1 0 -0.882110 -1.663280 -1.438649 14 1 0 -0.882110 1.663281 -1.438648 15 1 0 -0.740918 2.242669 0.203883 16 1 0 -0.740919 -2.242669 0.203881 17 8 0 -1.749521 -0.000001 1.588508 18 8 0 -2.948654 0.000000 -0.592799 19 16 0 -1.705828 0.000000 0.144019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823783 2.430949 1.403868 7 C 1.493214 2.450614 3.748485 4.275835 3.818698 8 C 2.450614 1.493214 2.561237 3.818698 4.275835 9 H 3.431595 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431595 3.912001 3.415726 2.166288 13 H 2.168875 3.072240 4.347196 4.862240 4.359062 14 H 3.072240 2.168875 3.082957 4.359062 4.862240 15 H 3.331523 2.171437 2.784253 4.128530 4.827110 16 H 2.171437 3.331523 4.518593 4.827110 4.128530 17 O 3.189139 3.189139 4.268700 5.111062 5.111062 18 O 3.737024 3.737024 5.067741 6.112351 6.112351 19 S 2.559093 2.559093 3.878042 4.842370 4.842370 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748485 2.652897 0.000000 9 H 3.912001 4.607714 2.822411 0.000000 10 H 3.416707 5.364015 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364015 4.313100 2.483604 12 H 1.088237 2.822411 4.607714 5.000205 4.313100 13 H 3.082957 1.107424 3.170396 5.178934 5.940430 14 H 4.347196 3.170396 1.107424 3.191845 5.198736 15 H 4.518593 3.622716 1.106769 2.676008 4.858845 16 H 2.784253 1.106769 3.622716 5.439543 5.894758 17 O 4.268700 2.639472 2.639472 4.745055 6.043181 18 O 5.067741 2.661927 2.661927 5.477853 7.123092 19 S 3.878042 1.784764 1.784764 4.398001 5.853628 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198736 3.191845 0.000000 14 H 5.940431 5.178934 3.326561 0.000000 15 H 5.894758 5.439543 4.239609 1.747436 0.000000 16 H 4.858845 2.676008 1.747436 4.239609 4.485338 17 O 6.043180 4.745055 3.561261 3.561261 2.822062 18 O 7.123092 5.477853 2.784343 2.784343 3.246284 19 S 5.853628 4.398001 2.439232 2.439232 2.442171 16 17 18 19 16 H 0.000000 17 O 2.822062 0.000000 18 O 3.246284 2.489180 0.000000 19 S 2.442171 1.445149 1.444824 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): 2.4925866 0.7034167 0.6267511 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 342.5301876556 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 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) = -0.964495149628E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000160423 -0.000000281 0.000770509 2 6 0.000160423 0.000000281 0.000770509 3 6 0.000307962 -0.000034921 -0.000138234 4 6 0.000476643 0.000011686 -0.001163816 5 6 0.000476644 -0.000011685 -0.001163817 6 6 0.000307962 0.000034921 -0.000138234 7 6 0.000168762 -0.000115271 0.001251166 8 6 0.000168762 0.000115270 0.001251166 9 1 0.000025320 -0.000002976 -0.000012844 10 1 0.000040458 -0.000003981 -0.000169887 11 1 0.000040458 0.000003981 -0.000169887 12 1 0.000025320 0.000002976 -0.000012844 13 1 0.000027994 -0.000079750 0.000141092 14 1 0.000027994 0.000079749 0.000141092 15 1 0.000023612 -0.000043677 0.000160285 16 1 0.000023612 0.000043676 0.000160285 17 8 -0.002586010 0.000000001 -0.000036662 18 8 0.000839474 0.000000000 -0.001829163 19 16 -0.000715812 0.000000000 0.000189285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586010 RMS 0.000582008 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006107258 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69914 # 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 0.710592 -0.711555 -0.306913 2 6 0 0.710592 0.711555 -0.306912 3 6 0 1.898594 1.411760 -0.126998 4 6 0 3.089915 0.697424 0.075952 5 6 0 3.089914 -0.697424 0.075952 6 6 0 1.898594 -1.411760 -0.126999 7 6 0 -0.646456 -1.327408 -0.398987 8 6 0 -0.646456 1.327409 -0.398986 9 1 0 1.905224 2.499980 -0.123645 10 1 0 4.018921 1.241837 0.241903 11 1 0 4.018921 -1.241837 0.241902 12 1 0 1.905224 -2.499980 -0.123646 13 1 0 -0.879491 -1.672176 -1.425383 14 1 0 -0.879491 1.672177 -1.425382 15 1 0 -0.738507 2.239400 0.221513 16 1 0 -0.738507 -2.239400 0.221511 17 8 0 -1.766516 -0.000001 1.588559 18 8 0 -2.943343 0.000000 -0.604989 19 16 0 -1.708033 0.000000 0.144589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409971 1.403820 0.000000 5 C 2.409971 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 C 1.493095 2.451006 3.748907 4.276211 3.818758 8 C 2.451006 1.493095 2.560932 3.818758 4.276211 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415658 2.166227 13 H 2.168441 3.075958 4.349048 4.860576 4.354346 14 H 3.075958 2.168441 3.077560 4.354346 4.860576 15 H 3.329753 2.171043 2.785812 4.129853 4.827311 16 H 2.171043 3.329753 4.517381 4.827311 4.129853 17 O 3.199249 3.199249 4.285935 5.134131 5.134131 18 O 3.734489 3.734489 5.066152 6.111487 6.111487 19 S 2.561233 2.561233 3.882600 4.848857 4.848857 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748907 2.654817 0.000000 9 H 3.911747 4.608230 2.821667 0.000000 10 H 3.416643 5.364467 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364467 4.313065 2.483674 12 H 1.088245 2.821667 4.608230 4.999960 4.313065 13 H 3.077560 1.107547 3.178884 5.182282 5.938498 14 H 4.349048 3.178884 1.107547 3.183460 5.192251 15 H 4.517381 3.621549 1.106896 2.678871 4.860932 16 H 2.785812 1.106896 3.621549 5.437846 5.895129 17 O 4.285935 2.639486 2.639486 4.760591 6.068519 18 O 5.066152 2.660854 2.660854 5.476330 7.122675 19 S 3.882600 1.784498 1.784498 4.401986 5.860856 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192251 3.183460 0.000000 14 H 5.938498 5.182282 3.344353 0.000000 15 H 5.895129 5.437846 4.246477 1.747536 0.000000 16 H 4.860932 2.678871 1.747536 4.246477 4.478800 17 O 6.068519 4.760590 3.559049 3.559049 2.817895 18 O 7.122675 5.476330 2.780055 2.780055 3.249511 19 S 5.860856 4.401986 2.438743 2.438743 2.441477 16 17 18 19 16 H 0.000000 17 O 2.817895 0.000000 18 O 3.249511 2.489292 0.000000 19 S 2.441477 1.445154 1.444942 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): 2.4946610 0.7019882 0.6253638 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 342.4495727097 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 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) = -0.967445903601E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000154513 -0.000000741 0.000739451 2 6 0.000154513 0.000000740 0.000739451 3 6 0.000290349 -0.000034140 -0.000136057 4 6 0.000443919 0.000011620 -0.001121346 5 6 0.000443919 -0.000011620 -0.001121346 6 6 0.000290349 0.000034140 -0.000136057 7 6 0.000162047 -0.000110892 0.001214860 8 6 0.000162047 0.000110891 0.001214860 9 1 0.000023836 -0.000002914 -0.000012621 10 1 0.000036774 -0.000003946 -0.000163415 11 1 0.000036774 0.000003946 -0.000163415 12 1 0.000023836 0.000002914 -0.000012621 13 1 0.000026712 -0.000077137 0.000138627 14 1 0.000026712 0.000077137 0.000138627 15 1 0.000022998 -0.000044008 0.000155247 16 1 0.000022998 0.000044008 0.000155247 17 8 -0.002490023 0.000000001 -0.000059559 18 8 0.000842455 0.000000000 -0.001754119 19 16 -0.000674729 0.000000000 0.000184185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490023 RMS 0.000560850 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006395564 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94345 # 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 0.711830 -0.711470 -0.300225 2 6 0 0.711831 0.711470 -0.300224 3 6 0 1.901151 1.411630 -0.128260 4 6 0 3.093983 0.697439 0.065785 5 6 0 3.093983 -0.697439 0.065784 6 6 0 1.901151 -1.411630 -0.128261 7 6 0 -0.644908 -1.328363 -0.387904 8 6 0 -0.644908 1.328363 -0.387903 9 1 0 1.907752 2.499859 -0.125029 10 1 0 4.024238 1.241872 0.224504 11 1 0 4.024238 -1.241872 0.224503 12 1 0 1.907752 -2.499859 -0.125031 13 1 0 -0.876921 -1.681143 -1.411937 14 1 0 -0.876921 1.681144 -1.411935 15 1 0 -0.736076 2.236013 0.239281 16 1 0 -0.736076 -2.236013 0.239280 17 8 0 -1.783488 -0.000001 1.588464 18 8 0 -2.937823 0.000000 -0.617125 19 16 0 -1.710179 0.000000 0.145163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410147 1.403770 0.000000 5 C 2.410147 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823260 2.430776 1.403770 7 C 1.492978 2.451396 3.749319 4.276565 3.818796 8 C 2.451396 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.168018 3.079713 4.350948 4.858949 4.349645 14 H 3.079713 2.168018 3.072156 4.349645 4.858949 15 H 3.327935 2.170652 2.787411 4.131182 4.827483 16 H 2.170652 3.327935 4.516121 4.827483 4.131182 17 O 3.209353 3.209353 4.303070 5.157005 5.157005 18 O 3.731834 3.731834 5.064322 6.110275 6.110275 19 S 2.563336 2.563336 3.887051 4.855173 4.855172 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749319 2.656726 0.000000 9 H 3.911496 4.608737 2.820918 0.000000 10 H 3.416579 5.364892 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364892 4.313031 2.483744 12 H 1.088254 2.820918 4.608737 4.999718 4.313031 13 H 3.072156 1.107667 3.187413 5.185683 5.936607 14 H 4.350948 3.187413 1.107667 3.175031 5.185774 15 H 4.516121 3.620283 1.107023 2.681821 4.863036 16 H 2.787411 1.107023 3.620283 5.436086 5.895463 17 O 4.303069 2.639496 2.639496 4.776046 6.093629 18 O 5.064322 2.659803 2.659803 5.474582 7.121858 19 S 3.887051 1.784240 1.784240 4.405874 5.867886 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185774 3.175031 0.000000 14 H 5.936607 5.185683 3.362287 0.000000 15 H 5.895463 5.436086 4.253289 1.747637 0.000000 16 H 4.863036 2.681821 1.747637 4.253289 4.472026 17 O 6.093629 4.776046 3.556755 3.556755 2.813738 18 O 7.121858 5.474582 2.775839 2.775839 3.252825 19 S 5.867886 4.405874 2.438262 2.438262 2.440797 16 17 18 19 16 H 0.000000 17 O 2.813738 0.000000 18 O 3.252825 2.489399 0.000000 19 S 2.440797 1.445161 1.445057 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): 2.4966536 0.7005989 0.6240153 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 342.3710547170 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 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) = -0.970290571792E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 0.000148642 -0.000001207 0.000709197 2 6 0.000148642 0.000001206 0.000709197 3 6 0.000273321 -0.000033370 -0.000133684 4 6 0.000412652 0.000011543 -0.001079655 5 6 0.000412653 -0.000011543 -0.001079657 6 6 0.000273321 0.000033370 -0.000133684 7 6 0.000155426 -0.000106509 0.001178623 8 6 0.000155426 0.000106508 0.001178623 9 1 0.000022404 -0.000002852 -0.000012378 10 1 0.000033270 -0.000003912 -0.000157081 11 1 0.000033270 0.000003912 -0.000157081 12 1 0.000022405 0.000002852 -0.000012378 13 1 0.000025485 -0.000074489 0.000136123 14 1 0.000025485 0.000074489 0.000136123 15 1 0.000022376 -0.000044298 0.000150178 16 1 0.000022376 0.000044298 0.000150179 17 8 -0.002395436 0.000000001 -0.000081124 18 8 0.000843610 0.000000000 -0.001680471 19 16 -0.000635328 0.000000000 0.000178951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395436 RMS 0.000540100 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006703419 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18777 # 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 0.713062 -0.711384 -0.293568 2 6 0 0.713062 0.711385 -0.293567 3 6 0 1.903646 1.411502 -0.129545 4 6 0 3.097914 0.697454 0.055627 5 6 0 3.097913 -0.697455 0.055627 6 6 0 1.903645 -1.411502 -0.129546 7 6 0 -0.643363 -1.329310 -0.376747 8 6 0 -0.643363 1.329311 -0.376746 9 1 0 1.910216 2.499740 -0.126438 10 1 0 4.029355 1.241905 0.207147 11 1 0 4.029354 -1.241906 0.207146 12 1 0 1.910215 -2.499740 -0.126440 13 1 0 -0.874397 -1.690177 -1.398309 14 1 0 -0.874397 1.690178 -1.398308 15 1 0 -0.733627 2.232506 0.257185 16 1 0 -0.733627 -2.232506 0.257183 17 8 0 -1.800433 -0.000001 1.588220 18 8 0 -2.932093 0.000000 -0.629202 19 16 0 -1.712266 0.000000 0.145740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451784 3.749722 4.276900 3.818814 8 C 2.451784 1.492863 2.560296 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.167606 3.083501 4.352895 4.857362 4.344961 14 H 3.083501 2.167606 3.066748 4.344961 4.857362 15 H 3.326068 2.170264 2.789053 4.132519 4.827628 16 H 2.170264 3.326068 4.514815 4.827628 4.132519 17 O 3.219449 3.219449 4.320099 5.179680 5.179680 18 O 3.729057 3.729057 5.062248 6.108716 6.108716 19 S 2.565400 2.565400 3.891393 4.861316 4.861316 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749722 2.658621 0.000000 9 H 3.911248 4.609235 2.820164 0.000000 10 H 3.416514 5.365293 4.709869 2.486800 0.000000 11 H 2.158880 4.709869 5.365293 4.312996 2.483811 12 H 1.088262 2.820164 4.609235 4.999479 4.312996 13 H 3.066748 1.107787 3.195978 5.189136 5.934760 14 H 4.352895 3.195978 1.107787 3.166562 5.179307 15 H 4.514815 3.618916 1.107148 2.684862 4.865160 16 H 2.789053 1.107148 3.618916 5.434263 5.895764 17 O 4.320099 2.639502 2.639502 4.791416 6.118506 18 O 5.062248 2.658775 2.658775 5.472606 7.120643 19 S 3.891393 1.783988 1.783988 4.409666 5.874718 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179307 3.166562 0.000000 14 H 5.934760 5.189136 3.380355 0.000000 15 H 5.895764 5.434263 4.260037 1.747739 0.000000 16 H 4.865160 2.684862 1.747739 4.260037 4.465012 17 O 6.118506 4.791416 3.554377 3.554377 2.809594 18 O 7.120643 5.472606 2.771703 2.771703 3.256227 19 S 5.874718 4.409666 2.437788 2.437788 2.440131 16 17 18 19 16 H 0.000000 17 O 2.809593 0.000000 18 O 3.256227 2.489501 0.000000 19 S 2.440131 1.445172 1.445168 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): 2.4985662 0.6992489 0.6227052 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 342.2946374222 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 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) = -0.973031093166E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 0.000142830 -0.000001696 0.000679726 2 6 0.000142830 0.000001695 0.000679727 3 6 0.000256853 -0.000032607 -0.000131140 4 6 0.000382820 0.000011432 -0.001038744 5 6 0.000382819 -0.000011431 -0.001038742 6 6 0.000256853 0.000032607 -0.000131140 7 6 0.000148910 -0.000102134 0.001142486 8 6 0.000148910 0.000102133 0.001142485 9 1 0.000021022 -0.000002792 -0.000012117 10 1 0.000029947 -0.000003877 -0.000150884 11 1 0.000029946 0.000003878 -0.000150883 12 1 0.000021022 0.000002792 -0.000012116 13 1 0.000024313 -0.000071810 0.000133581 14 1 0.000024313 0.000071810 0.000133582 15 1 0.000021747 -0.000044546 0.000145082 16 1 0.000021747 0.000044545 0.000145082 17 8 -0.002302300 0.000000001 -0.000101349 18 8 0.000843023 0.000000000 -0.001608238 19 16 -0.000597604 0.000000000 0.000173603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302300 RMS 0.000519757 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031959 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43208 # 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 0.714285 -0.711300 -0.286942 2 6 0 0.714285 0.711300 -0.286941 3 6 0 1.906077 1.411375 -0.130852 4 6 0 3.101706 0.697470 0.045479 5 6 0 3.101706 -0.697471 0.045479 6 6 0 1.906077 -1.411376 -0.130853 7 6 0 -0.641823 -1.330250 -0.365518 8 6 0 -0.641823 1.330250 -0.365517 9 1 0 1.912614 2.499622 -0.127870 10 1 0 4.034272 1.241938 0.189831 11 1 0 4.034272 -1.241938 0.189831 12 1 0 1.912613 -2.499622 -0.127871 13 1 0 -0.871921 -1.699275 -1.384501 14 1 0 -0.871921 1.699276 -1.384500 15 1 0 -0.731161 2.228876 0.275218 16 1 0 -0.731161 -2.228876 0.275217 17 8 0 -1.817348 -0.000001 1.587827 18 8 0 -2.926154 0.000000 -0.641220 19 16 0 -1.714295 0.000000 0.146320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403668 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403668 7 C 1.492749 2.452168 3.750116 4.277216 3.818813 8 C 2.452168 1.492749 2.559969 3.818813 4.277216 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911004 3.415464 2.166043 13 H 2.167205 3.087322 4.354888 4.855815 4.340295 14 H 3.087322 2.167205 3.061338 4.340295 4.855815 15 H 3.324150 2.169879 2.790739 4.133867 4.827748 16 H 2.169879 3.324150 4.513463 4.827748 4.133867 17 O 3.229531 3.229531 4.337019 5.202153 5.202152 18 O 3.726159 3.726159 5.059932 6.106809 6.106809 19 S 2.567423 2.567423 3.895625 4.867288 4.867288 6 7 8 9 10 6 C 0.000000 7 C 2.559969 0.000000 8 C 3.750116 2.660500 0.000000 9 H 3.911004 4.609723 2.819406 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312962 2.483876 12 H 1.088271 2.819406 4.609723 4.999245 4.312962 13 H 3.061338 1.107904 3.204574 5.192638 5.932958 14 H 4.354888 3.204574 1.107904 3.158054 5.172853 15 H 4.513463 3.617444 1.107273 2.687997 4.867308 16 H 2.790739 1.107273 3.617444 5.432377 5.896032 17 O 4.337019 2.639504 2.639504 4.806698 6.143147 18 O 5.059932 2.657771 2.657771 5.470403 7.119030 19 S 3.895625 1.783743 1.783743 4.413361 5.881354 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172853 3.158054 0.000000 14 H 5.932958 5.192638 3.398551 0.000000 15 H 5.896032 5.432377 4.266715 1.747843 0.000000 16 H 4.867308 2.687997 1.747843 4.266715 4.457753 17 O 6.143147 4.806697 3.551915 3.551915 2.805465 18 O 7.119030 5.470403 2.767649 2.767648 3.259715 19 S 5.881354 4.413361 2.437322 2.437322 2.439479 16 17 18 19 16 H 0.000000 17 O 2.805465 0.000000 18 O 3.259715 2.489599 0.000000 19 S 2.439479 1.445186 1.445276 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): 2.5004005 0.6979380 0.6214334 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 342.2203231454 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 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) = -0.975669399092E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000137063 -0.000002167 0.000651030 2 6 0.000137064 0.000002167 0.000651028 3 6 0.000240998 -0.000031861 -0.000128435 4 6 0.000354353 0.000011339 -0.000998604 5 6 0.000354354 -0.000011338 -0.000998607 6 6 0.000240998 0.000031861 -0.000128436 7 6 0.000142494 -0.000097772 0.001106467 8 6 0.000142494 0.000097771 0.001106467 9 1 0.000019693 -0.000002733 -0.000011841 10 1 0.000026786 -0.000003845 -0.000144821 11 1 0.000026787 0.000003845 -0.000144822 12 1 0.000019693 0.000002733 -0.000011842 13 1 0.000023190 -0.000069103 0.000131004 14 1 0.000023190 0.000069103 0.000131003 15 1 0.000021114 -0.000044749 0.000139966 16 1 0.000021114 0.000044749 0.000139967 17 8 -0.002210661 0.000000001 -0.000120248 18 8 0.000840723 0.000000000 -0.001537460 19 16 -0.000561446 0.000000000 0.000168184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210661 RMS 0.000499818 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007383535 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67639 # 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 0.715499 -0.711217 -0.280347 2 6 0 0.715499 0.711217 -0.280346 3 6 0 1.908444 1.411251 -0.132182 4 6 0 3.105361 0.697487 0.035342 5 6 0 3.105361 -0.697487 0.035342 6 6 0 1.908444 -1.411252 -0.132183 7 6 0 -0.640287 -1.331180 -0.354219 8 6 0 -0.640287 1.331180 -0.354218 9 1 0 1.914945 2.499507 -0.129323 10 1 0 4.038992 1.241970 0.172557 11 1 0 4.038992 -1.241970 0.172556 12 1 0 1.914945 -2.499507 -0.129325 13 1 0 -0.869490 -1.708432 -1.370512 14 1 0 -0.869490 1.708433 -1.370511 15 1 0 -0.728679 2.225122 0.293377 16 1 0 -0.728679 -2.225122 0.293376 17 8 0 -1.834228 -0.000001 1.587283 18 8 0 -2.920008 0.000000 -0.653175 19 16 0 -1.716264 0.000000 0.146902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750501 4.277513 3.818796 8 C 2.452549 1.492638 2.559636 3.818796 4.277513 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910765 3.415402 2.165982 13 H 2.166816 3.091174 4.356926 4.854309 4.335652 14 H 3.091174 2.166816 3.055927 4.335652 4.854309 15 H 3.322182 2.169497 2.792472 4.135228 4.827845 16 H 2.169497 3.322182 4.512065 4.827845 4.135228 17 O 3.239596 3.239596 4.353824 5.224418 5.224418 18 O 3.723136 3.723136 5.057372 6.104556 6.104556 19 S 2.569405 2.569405 3.899746 4.873089 4.873089 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750501 2.662360 0.000000 9 H 3.910765 4.610201 2.818648 0.000000 10 H 3.416385 5.366027 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366027 4.312929 2.483940 12 H 1.088279 2.818648 4.610201 4.999014 4.312929 13 H 3.055927 1.108019 3.213196 5.196190 5.931200 14 H 4.356926 3.213196 1.108019 3.149512 5.166415 15 H 4.512065 3.615865 1.107396 2.691229 4.869484 16 H 2.792472 1.107396 3.615865 5.430428 5.896271 17 O 4.353824 2.639501 2.639501 4.821885 6.167549 18 O 5.057372 2.656792 2.656792 5.467973 7.117022 19 S 3.899746 1.783504 1.783504 4.416958 5.887794 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166415 3.149512 0.000000 14 H 5.931200 5.196190 3.416866 0.000000 15 H 5.896271 5.430428 4.273313 1.747947 0.000000 16 H 4.869484 2.691229 1.747947 4.273313 4.450244 17 O 6.167549 4.821885 3.549368 3.549368 2.801357 18 O 7.117022 5.467973 2.763682 2.763682 3.263288 19 S 5.887794 4.416958 2.436865 2.436865 2.438841 16 17 18 19 16 H 0.000000 17 O 2.801357 0.000000 18 O 3.263288 2.489692 0.000000 19 S 2.438841 1.445203 1.445380 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): 2.5021582 0.6966661 0.6201996 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 342.1481148305 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 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) = -0.978207410451E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131366 -0.000002636 0.000623085 2 6 0.000131366 0.000002635 0.000623088 3 6 0.000225726 -0.000031129 -0.000125588 4 6 0.000327235 0.000011243 -0.000959244 5 6 0.000327234 -0.000011242 -0.000959239 6 6 0.000225726 0.000031129 -0.000125588 7 6 0.000136189 -0.000093435 0.001070597 8 6 0.000136189 0.000093434 0.001070596 9 1 0.000018415 -0.000002674 -0.000011554 10 1 0.000023790 -0.000003813 -0.000138895 11 1 0.000023790 0.000003813 -0.000138894 12 1 0.000018415 0.000002674 -0.000011553 13 1 0.000022116 -0.000066372 0.000128390 14 1 0.000022116 0.000066373 0.000128390 15 1 0.000020475 -0.000044908 0.000134836 16 1 0.000020475 0.000044908 0.000134835 17 8 -0.002120556 0.000000000 -0.000137823 18 8 0.000836788 0.000000001 -0.001468151 19 16 -0.000526853 0.000000000 0.000162712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120556 RMS 0.000480281 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007759406 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92070 # 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 0.716704 -0.711134 -0.273782 2 6 0 0.716704 0.711135 -0.273781 3 6 0 1.910746 1.411130 -0.133534 4 6 0 3.108878 0.697503 0.025216 5 6 0 3.108878 -0.697504 0.025215 6 6 0 1.910745 -1.411130 -0.133535 7 6 0 -0.638756 -1.332099 -0.342851 8 6 0 -0.638756 1.332100 -0.342850 9 1 0 1.917211 2.499394 -0.130797 10 1 0 4.043515 1.242001 0.155325 11 1 0 4.043515 -1.242001 0.155324 12 1 0 1.917210 -2.499394 -0.130799 13 1 0 -0.867105 -1.717645 -1.356343 14 1 0 -0.867105 1.717646 -1.356342 15 1 0 -0.726181 2.221241 0.311657 16 1 0 -0.726181 -2.221241 0.311655 17 8 0 -1.851072 -0.000001 1.586586 18 8 0 -2.913654 0.000000 -0.665065 19 16 0 -1.718174 0.000000 0.147486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822259 2.430444 1.403562 7 C 1.492528 2.452926 3.750877 4.277794 3.818762 8 C 2.452926 1.492528 2.559300 3.818762 4.277794 9 H 3.430619 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430619 3.910530 3.415342 2.165922 13 H 2.166439 3.095055 4.359008 4.852844 4.331032 14 H 3.095055 2.166439 3.050519 4.331032 4.852844 15 H 3.320163 2.169119 2.794254 4.136605 4.827919 16 H 2.169119 3.320163 4.510620 4.827919 4.136605 17 O 3.249639 3.249639 4.370512 5.246474 5.246474 18 O 3.719989 3.719989 5.054567 6.101958 6.101958 19 S 2.571344 2.571344 3.903756 4.878718 4.878718 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750877 2.664199 0.000000 9 H 3.910530 4.610669 2.817890 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817890 4.610669 4.998787 4.312896 13 H 3.050519 1.108132 3.221840 5.199788 5.929489 14 H 4.359008 3.221841 1.108132 3.140940 5.159997 15 H 4.510620 3.614174 1.107517 2.694560 4.871689 16 H 2.794254 1.107517 3.614174 5.428414 5.896481 17 O 4.370512 2.639493 2.639493 4.836975 6.191707 18 O 5.054567 2.655838 2.655838 5.465314 7.114620 19 S 3.903756 1.783273 1.783273 4.420456 5.894038 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159997 3.140940 0.000000 14 H 5.929489 5.199788 3.435291 0.000000 15 H 5.896481 5.428414 4.279826 1.748052 0.000000 16 H 4.871689 2.694560 1.748052 4.279826 4.442482 17 O 6.191707 4.836975 3.546734 3.546734 2.797273 18 O 7.114620 5.465314 2.759807 2.759807 3.266945 19 S 5.894038 4.420456 2.436416 2.436416 2.438219 16 17 18 19 16 H 0.000000 17 O 2.797273 0.000000 18 O 3.266945 2.489781 0.000000 19 S 2.438219 1.445223 1.445480 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): 2.5038412 0.6954330 0.6190037 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 342.0780146915 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 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) = -0.980647035099E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 0.000125746 -0.000003109 0.000595888 2 6 0.000125747 0.000003109 0.000595885 3 6 0.000211027 -0.000030411 -0.000122611 4 6 0.000301428 0.000011135 -0.000920646 5 6 0.000301429 -0.000011134 -0.000920652 6 6 0.000211027 0.000030411 -0.000122611 7 6 0.000129995 -0.000089130 0.001034892 8 6 0.000129995 0.000089130 0.001034893 9 1 0.000017187 -0.000002617 -0.000011254 10 1 0.000020953 -0.000003781 -0.000133097 11 1 0.000020953 0.000003781 -0.000133100 12 1 0.000017187 0.000002617 -0.000011255 13 1 0.000021091 -0.000063623 0.000125744 14 1 0.000021091 0.000063621 0.000125743 15 1 0.000019834 -0.000045019 0.000129694 16 1 0.000019834 0.000045020 0.000129695 17 8 -0.002032015 0.000000001 -0.000154085 18 8 0.000831281 0.000000000 -0.001400322 19 16 -0.000493790 0.000000000 0.000157199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032015 RMS 0.000461143 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008161561 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16501 # 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 0.717899 -0.711053 -0.267246 2 6 0 0.717899 0.711053 -0.267246 3 6 0 1.912982 1.411010 -0.134906 4 6 0 3.112258 0.697520 0.015101 5 6 0 3.112258 -0.697521 0.015100 6 6 0 1.912982 -1.411010 -0.134907 7 6 0 -0.637230 -1.333008 -0.331414 8 6 0 -0.637230 1.333008 -0.331413 9 1 0 1.919408 2.499283 -0.132291 10 1 0 4.047843 1.242031 0.138135 11 1 0 4.047843 -1.242031 0.138134 12 1 0 1.919408 -2.499283 -0.132293 13 1 0 -0.864765 -1.726909 -1.341994 14 1 0 -0.864765 1.726910 -1.341993 15 1 0 -0.723669 2.217231 0.330052 16 1 0 -0.723670 -2.217232 0.330051 17 8 0 -1.867875 -0.000001 1.585735 18 8 0 -2.907094 0.000000 -0.676887 19 16 0 -1.720024 0.000000 0.148072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453299 3.751244 4.278058 3.818714 8 C 2.453299 1.492421 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089472 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089472 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.166073 3.098963 4.361133 4.851420 4.326437 14 H 3.098963 2.166073 3.045116 4.326437 4.851420 15 H 3.318092 2.168746 2.796088 4.138001 4.827972 16 H 2.168746 3.318092 4.509130 4.827972 4.138001 17 O 3.259657 3.259657 4.387076 5.268316 5.268316 18 O 3.716716 3.716716 5.051517 6.099015 6.099015 19 S 2.573239 2.573239 3.907654 4.884175 4.884175 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666015 0.000000 9 H 3.910299 4.611127 2.817134 0.000000 10 H 3.416257 5.366676 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366676 4.312864 2.484062 12 H 1.088294 2.817134 4.611127 4.998565 4.312864 13 H 3.045116 1.108243 3.230501 5.203431 5.927825 14 H 4.361133 3.230501 1.108243 3.132341 5.153601 15 H 4.509130 3.612369 1.107637 2.697994 4.873929 16 H 2.796088 1.107637 3.612369 5.426336 5.896665 17 O 4.387076 2.639481 2.639481 4.851963 6.215618 18 O 5.051517 2.654909 2.654909 5.462428 7.111824 19 S 3.907654 1.783048 1.783048 4.423854 5.900088 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153601 3.132341 0.000000 14 H 5.927825 5.203431 3.453819 0.000000 15 H 5.896665 5.426336 4.286244 1.748158 0.000000 16 H 4.873929 2.697994 1.748158 4.286244 4.434463 17 O 6.215618 4.851963 3.544015 3.544015 2.793217 18 O 7.111824 5.462428 2.756028 2.756028 3.270685 19 S 5.900088 4.423854 2.435976 2.435976 2.437612 16 17 18 19 16 H 0.000000 17 O 2.793217 0.000000 18 O 3.270685 2.489866 0.000000 19 S 2.437612 1.445246 1.445577 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): 2.5054510 0.6942387 0.6178455 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 342.0100246763 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 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) = -0.982990165228E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 0.000120212 -0.000003576 0.000569416 2 6 0.000120211 0.000003575 0.000569419 3 6 0.000196904 -0.000029708 -0.000119516 4 6 0.000276897 0.000011026 -0.000882827 5 6 0.000276897 -0.000011026 -0.000882822 6 6 0.000196904 0.000029708 -0.000119518 7 6 0.000123918 -0.000084868 0.000999376 8 6 0.000123918 0.000084866 0.000999374 9 1 0.000016009 -0.000002561 -0.000010946 10 1 0.000018270 -0.000003750 -0.000127435 11 1 0.000018269 0.000003751 -0.000127433 12 1 0.000016009 0.000002561 -0.000010944 13 1 0.000020113 -0.000060854 0.000123064 14 1 0.000020113 0.000060856 0.000123065 15 1 0.000019190 -0.000045084 0.000124549 16 1 0.000019189 0.000045083 0.000124548 17 8 -0.001945063 0.000000000 -0.000169047 18 8 0.000824259 0.000000001 -0.001333985 19 16 -0.000462218 0.000000000 0.000151662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945063 RMS 0.000442400 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 49 Maximum DWI gradient std dev = 0.008589311 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40933 # 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 0.719082 -0.710973 -0.260741 2 6 0 0.719082 0.710973 -0.260740 3 6 0 1.915151 1.410893 -0.136298 4 6 0 3.115501 0.697538 0.004998 5 6 0 3.115501 -0.697538 0.004997 6 6 0 1.915151 -1.410893 -0.136299 7 6 0 -0.635710 -1.333903 -0.319912 8 6 0 -0.635710 1.333903 -0.319911 9 1 0 1.921538 2.499174 -0.133805 10 1 0 4.051976 1.242060 0.120987 11 1 0 4.051976 -1.242060 0.120986 12 1 0 1.921537 -2.499174 -0.133806 13 1 0 -0.862470 -1.736220 -1.327465 14 1 0 -0.862469 1.736221 -1.327463 15 1 0 -0.721144 2.213091 0.348559 16 1 0 -0.721145 -2.213091 0.348557 17 8 0 -1.884635 -0.000001 1.584730 18 8 0 -2.900328 0.000000 -0.688639 19 16 0 -1.721816 0.000000 0.148660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453667 3.751601 4.278306 3.818653 8 C 2.453667 1.492315 2.558619 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415228 2.165804 13 H 2.165719 3.102896 4.363299 4.850040 4.321871 14 H 3.102896 2.165719 3.039719 4.321871 4.850040 15 H 3.315969 2.168377 2.797975 4.139419 4.828006 16 H 2.168377 3.315969 4.507594 4.828006 4.139419 17 O 3.269646 3.269646 4.403514 5.289941 5.289941 18 O 3.713315 3.713315 5.048221 6.095727 6.095727 19 S 2.575088 2.575088 3.911439 4.889462 4.889462 6 7 8 9 10 6 C 0.000000 7 C 2.558619 0.000000 8 C 3.751601 2.667806 0.000000 9 H 3.910073 4.611575 2.816381 0.000000 10 H 3.416194 5.366971 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816381 4.611575 4.998347 4.312832 13 H 3.039719 1.108351 3.239173 5.207118 5.926208 14 H 4.363299 3.239173 1.108351 3.123718 5.147231 15 H 4.507594 3.610446 1.107755 2.701534 4.876205 16 H 2.797975 1.107755 3.610446 5.424194 5.896825 17 O 4.403514 2.639464 2.639464 4.866845 6.239280 18 O 5.048221 2.654007 2.654007 5.459313 7.108638 19 S 3.911439 1.782830 1.782830 4.427153 5.905943 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147231 3.123718 0.000000 14 H 5.926208 5.207118 3.472441 0.000000 15 H 5.896825 5.424194 4.292562 1.748264 0.000000 16 H 4.876205 2.701534 1.748264 4.292562 4.426182 17 O 6.239280 4.866845 3.541208 3.541208 2.789194 18 O 7.108638 5.459313 2.752349 2.752349 3.274506 19 S 5.905943 4.427153 2.435545 2.435545 2.437022 16 17 18 19 16 H 0.000000 17 O 2.789194 0.000000 18 O 3.274506 2.489947 0.000000 19 S 2.437022 1.445271 1.445669 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): 2.5069894 0.6930830 0.6167250 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 341.9441489307 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 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) = -0.985238674599E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 0.000114767 -0.000004029 0.000543673 2 6 0.000114768 0.000004030 0.000543672 3 6 0.000183346 -0.000029022 -0.000116320 4 6 0.000253607 0.000010908 -0.000845766 5 6 0.000253608 -0.000010908 -0.000845771 6 6 0.000183345 0.000029022 -0.000116319 7 6 0.000117981 -0.000080698 0.000964060 8 6 0.000117982 0.000080699 0.000964062 9 1 0.000014883 -0.000002504 -0.000010625 10 1 0.000015736 -0.000003720 -0.000121895 11 1 0.000015736 0.000003720 -0.000121897 12 1 0.000014884 0.000002504 -0.000010627 13 1 0.000019178 -0.000058067 0.000120327 14 1 0.000019179 0.000058064 0.000120327 15 1 0.000018541 -0.000045097 0.000119414 16 1 0.000018542 0.000045098 0.000119416 17 8 -0.001859738 0.000000000 -0.000182664 18 8 0.000815761 0.000000000 -0.001269166 19 16 -0.000432105 0.000000000 0.000146101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859738 RMS 0.000424050 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009041952 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65364 # 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 0.720254 -0.710894 -0.254264 2 6 0 0.720254 0.710894 -0.254263 3 6 0 1.917253 1.410779 -0.137710 4 6 0 3.118608 0.697555 -0.005093 5 6 0 3.118608 -0.697555 -0.005094 6 6 0 1.917253 -1.410779 -0.137711 7 6 0 -0.634195 -1.334784 -0.308345 8 6 0 -0.634195 1.334785 -0.308344 9 1 0 1.923598 2.499067 -0.135336 10 1 0 4.055917 1.242088 0.103881 11 1 0 4.055916 -1.242088 0.103881 12 1 0 1.923598 -2.499067 -0.135338 13 1 0 -0.860217 -1.745573 -1.312756 14 1 0 -0.860217 1.745574 -1.312755 15 1 0 -0.718607 2.208819 0.367171 16 1 0 -0.718607 -2.208819 0.367169 17 8 0 -1.901349 -0.000001 1.583568 18 8 0 -2.893356 0.000000 -0.700319 19 16 0 -1.723549 0.000000 0.149248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454029 3.751950 4.278539 3.818580 8 C 2.454029 1.492212 2.558277 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.165377 3.106852 4.365505 4.848702 4.317334 14 H 3.106852 2.165377 3.034331 4.317334 4.848702 15 H 3.313793 2.168012 2.799916 4.140859 4.828023 16 H 2.168012 3.313793 4.506013 4.828023 4.140859 17 O 3.279603 3.279603 4.419821 5.311345 5.311345 18 O 3.709787 3.709787 5.044680 6.092096 6.092096 19 S 2.576890 2.576890 3.915110 4.894577 4.894577 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751950 2.669569 0.000000 9 H 3.909852 4.612013 2.815634 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815634 4.612013 4.998135 4.312801 13 H 3.034331 1.108457 3.247851 5.210847 5.924640 14 H 4.365505 3.247851 1.108457 3.115076 5.140888 15 H 4.506013 3.608403 1.107872 2.705181 4.878521 16 H 2.799916 1.107872 3.608403 5.421988 5.896961 17 O 4.419821 2.639443 2.639443 4.881618 6.262688 18 O 5.044680 2.653131 2.653131 5.455969 7.105063 19 S 3.915110 1.782619 1.782619 4.430351 5.911604 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140888 3.115076 0.000000 14 H 5.924640 5.210847 3.491148 0.000000 15 H 5.896961 5.421988 4.298770 1.748371 0.000000 16 H 4.878521 2.705181 1.748371 4.298770 4.417638 17 O 6.262688 4.881618 3.538315 3.538315 2.785208 18 O 7.105063 5.455969 2.748775 2.748775 3.278407 19 S 5.911604 4.430351 2.435123 2.435123 2.436448 16 17 18 19 16 H 0.000000 17 O 2.785208 0.000000 18 O 3.278407 2.490024 0.000000 19 S 2.436448 1.445298 1.445757 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): 2.5084580 0.6919657 0.6156417 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 341.8803838252 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 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) = -0.987394414549E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109431 -0.000004502 0.000518625 2 6 0.000109431 0.000004500 0.000518625 3 6 0.000170349 -0.000028353 -0.000113020 4 6 0.000231528 0.000010787 -0.000809469 5 6 0.000231528 -0.000010786 -0.000809465 6 6 0.000170349 0.000028352 -0.000113022 7 6 0.000112133 -0.000076539 0.000928970 8 6 0.000112133 0.000076537 0.000928969 9 1 0.000013805 -0.000002451 -0.000010301 10 1 0.000013345 -0.000003689 -0.000116489 11 1 0.000013345 0.000003690 -0.000116488 12 1 0.000013805 0.000002451 -0.000010300 13 1 0.000018288 -0.000055278 0.000117583 14 1 0.000018287 0.000055280 0.000117583 15 1 0.000017895 -0.000045061 0.000114274 16 1 0.000017895 0.000045060 0.000114272 17 8 -0.001776025 0.000000001 -0.000195078 18 8 0.000805881 0.000000001 -0.001205834 19 16 -0.000403404 0.000000000 0.000140564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776025 RMS 0.000406084 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009535626 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89795 # 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 0.721413 -0.710817 -0.247815 2 6 0 0.721413 0.710817 -0.247814 3 6 0 1.919288 1.410667 -0.139140 4 6 0 3.121578 0.697572 -0.015172 5 6 0 3.121578 -0.697573 -0.015173 6 6 0 1.919287 -1.410667 -0.139141 7 6 0 -0.632687 -1.335651 -0.296714 8 6 0 -0.632687 1.335651 -0.296713 9 1 0 1.925590 2.498963 -0.136885 10 1 0 4.059665 1.242115 0.086818 11 1 0 4.059665 -1.242115 0.086817 12 1 0 1.925590 -2.498963 -0.136887 13 1 0 -0.858008 -1.754964 -1.297870 14 1 0 -0.858008 1.754965 -1.297869 15 1 0 -0.716058 2.204412 0.385883 16 1 0 -0.716058 -2.204413 0.385882 17 8 0 -1.918012 -0.000001 1.582249 18 8 0 -2.886181 0.000000 -0.711925 19 16 0 -1.725222 0.000000 0.149837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454386 3.752289 4.278758 3.818497 8 C 2.454386 1.492111 2.557935 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.165047 3.110830 4.367751 4.847407 4.312829 14 H 3.110830 2.165047 3.028954 4.312829 4.847407 15 H 3.311564 2.167654 2.801915 4.142326 4.828024 16 H 2.167654 3.311564 4.504387 4.828024 4.142326 17 O 3.289522 3.289522 4.435993 5.332525 5.332525 18 O 3.706129 3.706129 5.040892 6.088123 6.088123 19 S 2.578645 2.578645 3.918666 4.899521 4.899521 6 7 8 9 10 6 C 0.000000 7 C 2.557935 0.000000 8 C 3.752289 2.671302 0.000000 9 H 3.909636 4.612439 2.814893 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814893 4.612439 4.997927 4.312770 13 H 3.028954 1.108560 3.256530 5.214614 5.923120 14 H 4.367751 3.256530 1.108560 3.106418 5.134576 15 H 4.504387 3.606236 1.107987 2.708939 4.880880 16 H 2.801915 1.107987 3.606236 5.419718 5.897078 17 O 4.435993 2.639418 2.639418 4.896276 6.285840 18 O 5.040892 2.652282 2.652282 5.452397 7.101099 19 S 3.918666 1.782415 1.782415 4.433448 5.917072 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134576 3.106418 0.000000 14 H 5.923120 5.214614 3.509929 0.000000 15 H 5.897077 5.419718 4.304862 1.748477 0.000000 16 H 4.880880 2.708939 1.748477 4.304862 4.408825 17 O 6.285840 4.896276 3.535335 3.535335 2.781262 18 O 7.101099 5.452397 2.745309 2.745309 3.282385 19 S 5.917072 4.433448 2.434711 2.434711 2.435891 16 17 18 19 16 H 0.000000 17 O 2.781262 0.000000 18 O 3.282385 2.490098 0.000000 19 S 2.435891 1.445328 1.445842 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): 2.5098586 0.6908869 0.6145958 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 341.8187329784 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 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) = -0.989459204141E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000104198 -0.000004958 0.000494266 2 6 0.000104198 0.000004959 0.000494266 3 6 0.000157907 -0.000027701 -0.000109632 4 6 0.000210618 0.000010663 -0.000773918 5 6 0.000210619 -0.000010663 -0.000773922 6 6 0.000157906 0.000027701 -0.000109631 7 6 0.000106415 -0.000072450 0.000894113 8 6 0.000106416 0.000072449 0.000894113 9 1 0.000012774 -0.000002399 -0.000009967 10 1 0.000011093 -0.000003660 -0.000111206 11 1 0.000011093 0.000003660 -0.000111207 12 1 0.000012774 0.000002399 -0.000009969 13 1 0.000017440 -0.000052486 0.000114811 14 1 0.000017440 0.000052484 0.000114811 15 1 0.000017246 -0.000044973 0.000109139 16 1 0.000017247 0.000044973 0.000109141 17 8 -0.001693954 0.000000000 -0.000206244 18 8 0.000794647 0.000000000 -0.001144009 19 16 -0.000376077 0.000000000 0.000135046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693954 RMS 0.000388499 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 49 Maximum DWI gradient std dev = 0.010066239 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14226 # 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 0.722558 -0.710741 -0.241394 2 6 0 0.722558 0.710741 -0.241394 3 6 0 1.921253 1.410558 -0.140589 4 6 0 3.124412 0.697590 -0.025238 5 6 0 3.124412 -0.697590 -0.025238 6 6 0 1.921253 -1.410558 -0.140590 7 6 0 -0.631186 -1.336501 -0.285023 8 6 0 -0.631186 1.336501 -0.285022 9 1 0 1.927512 2.498862 -0.138451 10 1 0 4.063222 1.242141 0.069796 11 1 0 4.063222 -1.242142 0.069795 12 1 0 1.927512 -2.498862 -0.138453 13 1 0 -0.855841 -1.764388 -1.282806 14 1 0 -0.855840 1.764389 -1.282805 15 1 0 -0.713499 2.199871 0.404690 16 1 0 -0.713500 -2.199871 0.404689 17 8 0 -1.934622 -0.000001 1.580773 18 8 0 -2.878803 0.000000 -0.723453 19 16 0 -1.726837 0.000000 0.150426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411597 1.403290 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454736 3.752618 4.278964 3.818404 8 C 2.454736 1.492013 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.164729 3.114827 4.370034 4.846156 4.308357 14 H 3.114827 2.164729 3.023591 4.308357 4.846155 15 H 3.309282 2.167301 2.803973 4.143821 4.828010 16 H 2.167301 3.309282 4.502716 4.828010 4.143821 17 O 3.299402 3.299402 4.452026 5.353478 5.353478 18 O 3.702342 3.702342 5.036858 6.083808 6.083808 19 S 2.580351 2.580351 3.922107 4.904294 4.904294 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752618 2.673003 0.000000 9 H 3.909426 4.612855 2.814160 0.000000 10 H 3.416008 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312741 2.484283 12 H 1.088324 2.814160 4.612855 4.997724 4.312741 13 H 3.023591 1.108661 3.265204 5.218419 5.921649 14 H 4.370034 3.265204 1.108661 3.097748 5.128298 15 H 4.502716 3.603943 1.108100 2.712810 4.883284 16 H 2.803973 1.108100 3.603943 5.417383 5.897175 17 O 4.452026 2.639389 2.639389 4.910817 6.308732 18 O 5.036858 2.651460 2.651460 5.448596 7.096750 19 S 3.922107 1.782218 1.782218 4.436443 5.922347 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128298 3.097748 0.000000 14 H 5.921649 5.218419 3.528777 0.000000 15 H 5.897175 5.417383 4.310830 1.748584 0.000000 16 H 4.883284 2.712810 1.748584 4.310830 4.399742 17 O 6.308732 4.910817 3.532268 3.532268 2.777363 18 O 7.096750 5.448596 2.741955 2.741955 3.286438 19 S 5.922347 4.436443 2.434308 2.434308 2.435351 16 17 18 19 16 H 0.000000 17 O 2.777363 0.000000 18 O 3.286438 2.490168 0.000000 19 S 2.435351 1.445360 1.445922 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): 2.5111928 0.6898463 0.6135869 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 341.7591970251 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 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) = -0.991434852135E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000099080 -0.000005413 0.000470581 2 6 0.000099080 0.000005412 0.000470582 3 6 0.000146008 -0.000027067 -0.000106161 4 6 0.000190850 0.000010533 -0.000739119 5 6 0.000190849 -0.000010533 -0.000739116 6 6 0.000146008 0.000027067 -0.000106162 7 6 0.000100821 -0.000068435 0.000859503 8 6 0.000100821 0.000068434 0.000859503 9 1 0.000011790 -0.000002349 -0.000009631 10 1 0.000008976 -0.000003632 -0.000106048 11 1 0.000008975 0.000003632 -0.000106048 12 1 0.000011790 0.000002349 -0.000009630 13 1 0.000016634 -0.000049689 0.000112009 14 1 0.000016633 0.000049691 0.000112009 15 1 0.000016599 -0.000044834 0.000104021 16 1 0.000016598 0.000044833 0.000104019 17 8 -0.001613528 0.000000000 -0.000216193 18 8 0.000782119 0.000000001 -0.001083683 19 16 -0.000350104 0.000000000 0.000129563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613528 RMS 0.000371287 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010637475 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38657 # 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 0.723689 -0.710667 -0.235000 2 6 0 0.723689 0.710667 -0.235000 3 6 0 1.923149 1.410452 -0.142055 4 6 0 3.127110 0.697607 -0.035290 5 6 0 3.127110 -0.697608 -0.035291 6 6 0 1.923149 -1.410452 -0.142056 7 6 0 -0.629692 -1.337334 -0.273271 8 6 0 -0.629691 1.337334 -0.273270 9 1 0 1.929363 2.498763 -0.140033 10 1 0 4.066589 1.242166 0.052816 11 1 0 4.066589 -1.242167 0.052816 12 1 0 1.929363 -2.498763 -0.140034 13 1 0 -0.853715 -1.773840 -1.267566 14 1 0 -0.853714 1.773841 -1.267564 15 1 0 -0.710932 2.195193 0.423587 16 1 0 -0.710932 -2.195193 0.423585 17 8 0 -1.951176 -0.000001 1.579138 18 8 0 -2.871222 0.000000 -0.734902 19 16 0 -1.728392 0.000000 0.151016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279157 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.164424 3.118841 4.372352 4.844948 4.303922 14 H 3.118841 2.164424 3.018243 4.303922 4.844948 15 H 3.306946 2.166954 2.806091 4.145346 4.827984 16 H 2.166954 3.306946 4.501001 4.827984 4.145346 17 O 3.309237 3.309237 4.467916 5.374200 5.374200 18 O 3.698424 3.698424 5.032578 6.079153 6.079153 19 S 2.582007 2.582007 3.925432 4.908897 4.908897 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674668 0.000000 9 H 3.909221 4.613259 2.813438 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813438 4.613259 4.997527 4.312712 13 H 3.018243 1.108759 3.273869 5.222259 5.920227 14 H 4.372352 3.273869 1.108759 3.089071 5.122057 15 H 4.501001 3.601521 1.108210 2.716796 4.885737 16 H 2.806091 1.108210 3.601521 5.414984 5.897255 17 O 4.467916 2.639356 2.639356 4.925236 6.331361 18 O 5.032578 2.650665 2.650665 5.444567 7.092017 19 S 3.925432 1.782028 1.782028 4.439336 5.927430 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122057 3.089071 0.000000 14 H 5.920227 5.222260 3.547681 0.000000 15 H 5.897254 5.414984 4.316666 1.748690 0.000000 16 H 4.885737 2.716796 1.748690 4.316666 4.390386 17 O 6.331361 4.925236 3.529114 3.529114 2.773514 18 O 7.092017 5.444567 2.738718 2.738718 3.290565 19 S 5.927430 4.439336 2.433915 2.433915 2.434829 16 17 18 19 16 H 0.000000 17 O 2.773514 0.000000 18 O 3.290565 2.490234 0.000000 19 S 2.434829 1.445395 1.445998 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): 2.5124622 0.6888438 0.6126150 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 341.7017761328 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 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) = -0.993323127632E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 0.000094092 -0.000005881 0.000447556 2 6 0.000094092 0.000005881 0.000447555 3 6 0.000134630 -0.000026452 -0.000102621 4 6 0.000172195 0.000010381 -0.000705044 5 6 0.000172196 -0.000010381 -0.000705050 6 6 0.000134630 0.000026452 -0.000102623 7 6 0.000095344 -0.000064491 0.000825155 8 6 0.000095344 0.000064491 0.000825156 9 1 0.000010853 -0.000002300 -0.000009286 10 1 0.000006986 -0.000003604 -0.000101012 11 1 0.000006986 0.000003604 -0.000101014 12 1 0.000010853 0.000002300 -0.000009289 13 1 0.000015866 -0.000046899 0.000109180 14 1 0.000015867 0.000046896 0.000109179 15 1 0.000015951 -0.000044640 0.000098916 16 1 0.000015952 0.000044641 0.000098918 17 8 -0.001534751 0.000000001 -0.000224959 18 8 0.000768363 0.000000000 -0.001024837 19 16 -0.000325449 0.000000000 0.000124119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534751 RMS 0.000354442 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011254914 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63088 # 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 0.724805 -0.710595 -0.228633 2 6 0 0.724805 0.710595 -0.228633 3 6 0 1.924975 1.410349 -0.143537 4 6 0 3.129673 0.697625 -0.045330 5 6 0 3.129673 -0.697625 -0.045330 6 6 0 1.924975 -1.410349 -0.143539 7 6 0 -0.628205 -1.338148 -0.261461 8 6 0 -0.628204 1.338149 -0.261460 9 1 0 1.931144 2.498668 -0.141629 10 1 0 4.069767 1.242191 0.035878 11 1 0 4.069767 -1.242191 0.035877 12 1 0 1.931144 -2.498668 -0.141631 13 1 0 -0.851629 -1.783316 -1.252150 14 1 0 -0.851629 1.783316 -1.252148 15 1 0 -0.708356 2.190377 0.442566 16 1 0 -0.708356 -2.190377 0.442565 17 8 0 -1.967671 0.000000 1.577343 18 8 0 -2.863441 0.000000 -0.746270 19 16 0 -1.729888 0.000000 0.151605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403181 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403181 7 C 1.491823 2.455415 3.753248 4.279337 3.818197 8 C 2.455415 1.491823 2.556921 3.818197 4.279337 9 H 3.429604 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414972 2.165525 13 H 2.164131 3.122871 4.374705 4.843784 4.299524 14 H 3.122871 2.164131 3.012914 4.299524 4.843784 15 H 3.304557 2.166613 2.808272 4.146904 4.827946 16 H 2.166613 3.304556 4.499242 4.827946 4.146904 17 O 3.319024 3.319024 4.483660 5.394688 5.394688 18 O 3.694374 3.694374 5.028051 6.074159 6.074159 19 S 2.583611 2.583611 3.928641 4.913329 4.913329 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676297 0.000000 9 H 3.909022 4.613652 2.812726 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312684 2.484382 12 H 1.088337 2.812726 4.613652 4.997335 4.312684 13 H 3.012914 1.108853 3.282518 5.226133 5.918855 14 H 4.374705 3.282518 1.108853 3.080391 5.115855 15 H 4.499242 3.598967 1.108319 2.720898 4.888242 16 H 2.808272 1.108319 3.598967 5.412521 5.897319 17 O 4.483660 2.639320 2.639320 4.939531 6.353724 18 O 5.028051 2.649898 2.649898 5.440310 7.086901 19 S 3.928641 1.781845 1.781845 4.442126 5.932321 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115855 3.080390 0.000000 14 H 5.918855 5.226133 3.566632 0.000000 15 H 5.897319 5.412521 4.322363 1.748795 0.000000 16 H 4.888242 2.720898 1.748795 4.322363 4.380753 17 O 6.353724 4.939531 3.525874 3.525875 2.769719 18 O 7.086901 5.440310 2.735602 2.735601 3.294764 19 S 5.932321 4.442126 2.433532 2.433532 2.434325 16 17 18 19 16 H 0.000000 17 O 2.769719 0.000000 18 O 3.294764 2.490297 0.000000 19 S 2.434325 1.445431 1.446070 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): 2.5136687 0.6878793 0.6116800 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 341.6464709030 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 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) = -0.995125766238E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 0.000089204 -0.000006290 0.000425162 2 6 0.000089203 0.000006287 0.000425165 3 6 0.000123837 -0.000025859 -0.000099007 4 6 0.000154587 0.000010280 -0.000671714 5 6 0.000154586 -0.000010280 -0.000671704 6 6 0.000123836 0.000025859 -0.000099003 7 6 0.000090001 -0.000060651 0.000791081 8 6 0.000090000 0.000060649 0.000791079 9 1 0.000009961 -0.000002252 -0.000008942 10 1 0.000005123 -0.000003577 -0.000096096 11 1 0.000005123 0.000003577 -0.000096092 12 1 0.000009961 0.000002252 -0.000008938 13 1 0.000015136 -0.000044105 0.000106316 14 1 0.000015135 0.000044111 0.000106318 15 1 0.000015305 -0.000044393 0.000093839 16 1 0.000015303 0.000044391 0.000093833 17 8 -0.001457620 -0.000000001 -0.000232526 18 8 0.000753426 0.000000001 -0.000967470 19 16 -0.000302105 0.000000000 0.000118700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457620 RMS 0.000337959 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 49 Maximum DWI gradient std dev = 0.011919691 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87519 # 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 0.725906 -0.710524 -0.222292 2 6 0 0.725906 0.710524 -0.222291 3 6 0 1.926730 1.410249 -0.145036 4 6 0 3.132100 0.697642 -0.055355 5 6 0 3.132100 -0.697642 -0.055356 6 6 0 1.926730 -1.410250 -0.145037 7 6 0 -0.626725 -1.338943 -0.249595 8 6 0 -0.626725 1.338943 -0.249594 9 1 0 1.932854 2.498575 -0.143240 10 1 0 4.072757 1.242214 0.018981 11 1 0 4.072757 -1.242214 0.018981 12 1 0 1.932854 -2.498575 -0.143242 13 1 0 -0.849584 -1.792809 -1.236560 14 1 0 -0.849584 1.792810 -1.236558 15 1 0 -0.705773 2.185422 0.461624 16 1 0 -0.705773 -2.185422 0.461622 17 8 0 -1.984103 -0.000001 1.575388 18 8 0 -2.855459 0.000000 -0.757554 19 16 0 -1.731325 0.000000 0.152194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753548 4.279506 3.818084 8 C 2.455743 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.163851 3.126913 4.377091 4.842664 4.295165 14 H 3.126913 2.163851 3.007606 4.295165 4.842665 15 H 3.302112 2.166280 2.810516 4.148497 4.827898 16 H 2.166280 3.302113 4.497440 4.827898 4.148497 17 O 3.328761 3.328761 4.499254 5.414939 5.414939 18 O 3.690193 3.690193 5.023277 6.068826 6.068826 19 S 2.585163 2.585163 3.931732 4.917590 4.917590 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677886 0.000000 9 H 3.908829 4.614032 2.812028 0.000000 10 H 3.415830 5.368393 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812028 4.614032 4.997149 4.312656 13 H 3.007606 1.108945 3.291145 5.230036 5.917532 14 H 4.377092 3.291146 1.108945 3.071711 5.109694 15 H 4.497439 3.596279 1.108425 2.725120 4.890800 16 H 2.810516 1.108425 3.596279 5.409994 5.897370 17 O 4.499254 2.639282 2.639282 4.953697 6.375818 18 O 5.023277 2.649159 2.649159 5.435825 7.081404 19 S 3.931732 1.781669 1.781669 4.444813 5.937021 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109694 3.071711 0.000000 14 H 5.917533 5.230037 3.585619 0.000000 15 H 5.897370 5.409994 4.327913 1.748899 0.000000 16 H 4.890800 2.725120 1.748899 4.327913 4.370843 17 O 6.375818 4.953697 3.522549 3.522549 2.765984 18 O 7.081404 5.435825 2.732608 2.732608 3.299031 19 S 5.937021 4.444813 2.433160 2.433160 2.433839 16 17 18 19 16 H 0.000000 17 O 2.765984 0.000000 18 O 3.299031 2.490357 0.000000 19 S 2.433839 1.445469 1.446138 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): 2.5148137 0.6869527 0.6107816 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 341.5932813717 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 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) = -0.996844467158E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084436 -0.000006685 0.000403385 2 6 0.000084437 0.000006687 0.000403380 3 6 0.000113555 -0.000025285 -0.000095332 4 6 0.000138012 0.000010176 -0.000639079 5 6 0.000138012 -0.000010176 -0.000639084 6 6 0.000113557 0.000025285 -0.000095331 7 6 0.000084779 -0.000056908 0.000757283 8 6 0.000084780 0.000056910 0.000757287 9 1 0.000009115 -0.000002206 -0.000008589 10 1 0.000003379 -0.000003550 -0.000091292 11 1 0.000003380 0.000003550 -0.000091295 12 1 0.000009115 0.000002206 -0.000008592 13 1 0.000014464 -0.000041325 0.000103429 14 1 0.000014466 0.000041321 0.000103429 15 1 0.000014659 -0.000044088 0.000088780 16 1 0.000014660 0.000044089 0.000088784 17 8 -0.001382137 0.000000000 -0.000238889 18 8 0.000737335 0.000000000 -0.000911581 19 16 -0.000280004 0.000000000 0.000113309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382137 RMS 0.000321826 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 49 Maximum DWI gradient std dev = 0.012637546 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11951 # 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 0.726991 -0.710455 -0.215975 2 6 0 0.726991 0.710455 -0.215975 3 6 0 1.928414 1.410153 -0.146549 4 6 0 3.134393 0.697659 -0.065367 5 6 0 3.134393 -0.697659 -0.065367 6 6 0 1.928414 -1.410153 -0.146550 7 6 0 -0.625254 -1.339716 -0.237675 8 6 0 -0.625253 1.339717 -0.237674 9 1 0 1.934492 2.498485 -0.144864 10 1 0 4.075561 1.242236 0.002126 11 1 0 4.075560 -1.242237 0.002125 12 1 0 1.934492 -2.498485 -0.144866 13 1 0 -0.847577 -1.802316 -1.220797 14 1 0 -0.847577 1.802317 -1.220796 15 1 0 -0.703185 2.180327 0.480753 16 1 0 -0.703185 -2.180327 0.480751 17 8 0 -2.000470 -0.000001 1.573273 18 8 0 -2.847278 0.000000 -0.768752 19 16 0 -1.732703 0.000000 0.152781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456062 3.753839 4.279665 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279665 9 H 3.429346 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165422 13 H 2.163583 3.130967 4.379508 4.841588 4.290847 14 H 3.130967 2.163583 3.002320 4.290847 4.841588 15 H 3.299614 2.165953 2.812826 4.150127 4.827842 16 H 2.165953 3.299614 4.495594 4.827842 4.150127 17 O 3.338442 3.338442 4.514693 5.434950 5.434950 18 O 3.685879 3.685879 5.018257 6.063156 6.063156 19 S 2.586662 2.586662 3.934706 4.921681 4.921681 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753839 2.679433 0.000000 9 H 3.908643 4.614401 2.811344 0.000000 10 H 3.415774 5.368579 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368579 4.312630 2.484473 12 H 1.088350 2.811344 4.614401 4.996969 4.312630 13 H 3.002320 1.109034 3.299747 5.233968 5.916259 14 H 4.379508 3.299747 1.109034 3.063035 5.103578 15 H 4.495594 3.593455 1.108528 2.729462 4.893415 16 H 2.812826 1.108528 3.593455 5.407404 5.897409 17 O 4.514693 2.639240 2.639241 4.967731 6.397640 18 O 5.018257 2.648448 2.648448 5.431112 7.075528 19 S 3.934706 1.781500 1.781500 4.447397 5.941530 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103578 3.063035 0.000000 14 H 5.916259 5.233968 3.604633 0.000000 15 H 5.897409 5.407404 4.333309 1.749002 0.000000 16 H 4.893415 2.729462 1.749002 4.333309 4.360654 17 O 6.397640 4.967731 3.519138 3.519138 2.762314 18 O 7.075528 5.431112 2.729742 2.729742 3.303365 19 S 5.941530 4.447397 2.432799 2.432799 2.433372 16 17 18 19 16 H 0.000000 17 O 2.762314 0.000000 18 O 3.303365 2.490414 0.000000 19 S 2.433372 1.445509 1.446202 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): 2.5158989 0.6860639 0.6099198 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 341.5422077799 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 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) = -0.998480890304E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079844 -0.000007156 0.000382219 2 6 0.000079843 0.000007154 0.000382225 3 6 0.000103720 -0.000024731 -0.000091617 4 6 0.000122487 0.000010002 -0.000607146 5 6 0.000122487 -0.000010001 -0.000607136 6 6 0.000103719 0.000024731 -0.000091614 7 6 0.000079672 -0.000053237 0.000723775 8 6 0.000079672 0.000053235 0.000723775 9 1 0.000008314 -0.000002163 -0.000008240 10 1 0.000001752 -0.000003524 -0.000086612 11 1 0.000001751 0.000003525 -0.000086608 12 1 0.000008314 0.000002163 -0.000008236 13 1 0.000013808 -0.000038556 0.000100512 14 1 0.000013807 0.000038561 0.000100513 15 1 0.000014017 -0.000043730 0.000083755 16 1 0.000014016 0.000043728 0.000083750 17 8 -0.001308293 -0.000000001 -0.000244142 18 8 0.000720136 0.000000001 -0.000857143 19 16 -0.000259065 0.000000000 0.000107970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308293 RMS 0.000306036 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013419110 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36382 # 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 0.728058 -0.710389 -0.209683 2 6 0 0.728059 0.710389 -0.209683 3 6 0 1.930027 1.410059 -0.148077 4 6 0 3.136550 0.697676 -0.075365 5 6 0 3.136550 -0.697676 -0.075365 6 6 0 1.930027 -1.410059 -0.148078 7 6 0 -0.623790 -1.340468 -0.225702 8 6 0 -0.623790 1.340468 -0.225700 9 1 0 1.936058 2.498398 -0.146501 10 1 0 4.078178 1.242258 -0.014690 11 1 0 4.078178 -1.242258 -0.014690 12 1 0 1.936058 -2.498398 -0.146503 13 1 0 -0.845608 -1.811831 -1.204864 14 1 0 -0.845608 1.811832 -1.204862 15 1 0 -0.700593 2.175091 0.499947 16 1 0 -0.700593 -2.175092 0.499945 17 8 0 -2.016769 -0.000001 1.570996 18 8 0 -2.838899 0.000000 -0.779862 19 16 0 -1.734022 0.000000 0.153368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279812 3.817845 8 C 2.456373 1.491560 2.555944 3.817845 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.163328 3.135029 4.381954 4.840556 4.286572 14 H 3.135029 2.163328 2.997060 4.286572 4.840556 15 H 3.297062 2.165634 2.815203 4.151796 4.827778 16 H 2.165634 3.297062 4.493707 4.827779 4.151796 17 O 3.348066 3.348066 4.529975 5.454718 5.454718 18 O 3.681432 3.681432 5.012991 6.057150 6.057150 19 S 2.588107 2.588107 3.937561 4.925601 4.925601 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754119 2.680936 0.000000 9 H 3.908462 4.614757 2.810675 0.000000 10 H 3.415719 5.368753 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368753 4.312605 2.484516 12 H 1.088356 2.810675 4.614757 4.996795 4.312605 13 H 2.997060 1.109119 3.308316 5.237926 5.915035 14 H 4.381955 3.308316 1.109119 3.054369 5.097509 15 H 4.493707 3.590491 1.108629 2.733926 4.896088 16 H 2.815203 1.108629 3.590491 5.404750 5.897438 17 O 4.529975 2.639198 2.639198 4.981629 6.419188 18 O 5.012991 2.647765 2.647765 5.426173 7.069275 19 S 3.937561 1.781337 1.781337 4.449876 5.945849 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097509 3.054369 0.000000 14 H 5.915036 5.237926 3.623663 0.000000 15 H 5.897438 5.404750 4.338544 1.749104 0.000000 16 H 4.896088 2.733925 1.749104 4.338544 4.350183 17 O 6.419188 4.981629 3.515643 3.515643 2.758711 18 O 7.069275 5.426173 2.727007 2.727007 3.307762 19 S 5.945849 4.449876 2.432448 2.432448 2.432923 16 17 18 19 16 H 0.000000 17 O 2.758712 0.000000 18 O 3.307762 2.490468 0.000000 19 S 2.432923 1.445550 1.446261 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): 2.5169259 0.6852127 0.6090944 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 341.4932490548 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 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) = -0.100003665294 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 0.000075341 -0.000007506 0.000361633 2 6 0.000075343 0.000007508 0.000361626 3 6 0.000094491 -0.000024199 -0.000087830 4 6 0.000107882 0.000009922 -0.000575886 5 6 0.000107882 -0.000009922 -0.000575892 6 6 0.000094492 0.000024199 -0.000087830 7 6 0.000074702 -0.000049704 0.000690549 8 6 0.000074702 0.000049706 0.000690553 9 1 0.000007554 -0.000002121 -0.000007881 10 1 0.000000236 -0.000003499 -0.000082040 11 1 0.000000237 0.000003498 -0.000082044 12 1 0.000007555 0.000002121 -0.000007884 13 1 0.000013177 -0.000035803 0.000097564 14 1 0.000013178 0.000035799 0.000097564 15 1 0.000013375 -0.000043312 0.000078757 16 1 0.000013376 0.000043313 0.000078762 17 8 -0.001236063 0.000000000 -0.000248283 18 8 0.000701885 0.000000001 -0.000804154 19 16 -0.000239344 0.000000000 0.000102716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236063 RMS 0.000290580 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014262221 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60813 # 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 0.729109 -0.710324 -0.203415 2 6 0 0.729109 0.710324 -0.203414 3 6 0 1.931567 1.409969 -0.149618 4 6 0 3.138574 0.697693 -0.085348 5 6 0 3.138573 -0.697693 -0.085348 6 6 0 1.931566 -1.409969 -0.149619 7 6 0 -0.622336 -1.341197 -0.213678 8 6 0 -0.622335 1.341197 -0.213677 9 1 0 1.937552 2.498314 -0.148150 10 1 0 4.080610 1.242278 -0.031465 11 1 0 4.080610 -1.242279 -0.031466 12 1 0 1.937551 -2.498314 -0.148151 13 1 0 -0.843677 -1.821349 -1.188762 14 1 0 -0.843677 1.821350 -1.188760 15 1 0 -0.697997 2.169715 0.519201 16 1 0 -0.697998 -2.169715 0.519199 17 8 0 -2.032996 -0.000001 1.568557 18 8 0 -2.830324 0.000000 -0.790882 19 16 0 -1.735282 0.000000 0.153953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429657 1.402973 7 C 1.491478 2.456674 3.754389 4.279950 3.817722 8 C 2.456674 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414800 2.165326 13 H 2.163086 3.139098 4.384428 4.839567 4.282341 14 H 3.139098 2.163086 2.991827 4.282341 4.839567 15 H 3.294455 2.165324 2.817648 4.153505 4.827710 16 H 2.165324 3.294455 4.491778 4.827710 4.153505 17 O 3.357628 3.357628 4.545096 5.474240 5.474240 18 O 3.676852 3.676852 5.007478 6.050809 6.050809 19 S 2.589497 2.589497 3.940298 4.929352 4.929352 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682393 0.000000 9 H 3.908288 4.615101 2.810024 0.000000 10 H 3.415665 5.368914 4.707513 2.486753 0.000000 11 H 2.158812 4.707513 5.368914 4.312580 2.484557 12 H 1.088362 2.810024 4.615101 4.996628 4.312580 13 H 2.991827 1.109201 3.316848 5.241907 5.913861 14 H 4.384428 3.316848 1.109201 3.045715 5.091489 15 H 4.491778 3.587386 1.108728 2.738513 4.898823 16 H 2.817648 1.108728 3.587386 5.402034 5.897459 17 O 4.545096 2.639153 2.639153 4.995388 6.440458 18 O 5.007478 2.647109 2.647109 5.421007 7.062647 19 S 3.940298 1.781182 1.781182 4.452252 5.949978 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091489 3.045716 0.000000 14 H 5.913861 5.241907 3.642699 0.000000 15 H 5.897459 5.402034 4.343610 1.749203 0.000000 16 H 4.898823 2.738513 1.749203 4.343610 4.339431 17 O 6.440458 4.995388 3.512064 3.512064 2.755183 18 O 7.062647 5.421007 2.724406 2.724406 3.312219 19 S 5.949978 4.452252 2.432109 2.432109 2.432494 16 17 18 19 16 H 0.000000 17 O 2.755183 0.000000 18 O 3.312219 2.490519 0.000000 19 S 2.432494 1.445593 1.446316 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): 2.5178963 0.6843990 0.6083053 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 341.4464054583 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 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) = -0.100151332748 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 0.000071003 -0.000007921 0.000341615 2 6 0.000071002 0.000007920 0.000341618 3 6 0.000085693 -0.000023688 -0.000084023 4 6 0.000094258 0.000009781 -0.000545302 5 6 0.000094258 -0.000009780 -0.000545302 6 6 0.000085692 0.000023688 -0.000084024 7 6 0.000069845 -0.000046262 0.000657621 8 6 0.000069845 0.000046260 0.000657619 9 1 0.000006838 -0.000002080 -0.000007527 10 1 -0.000001174 -0.000003475 -0.000077575 11 1 -0.000001174 0.000003475 -0.000077573 12 1 0.000006838 0.000002080 -0.000007526 13 1 0.000012582 -0.000033066 0.000094590 14 1 0.000012582 0.000033067 0.000094589 15 1 0.000012738 -0.000042838 0.000073800 16 1 0.000012738 0.000042839 0.000073799 17 8 -0.001165449 -0.000000001 -0.000251313 18 8 0.000682583 0.000000000 -0.000752599 19 16 -0.000220698 0.000000001 0.000097515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165449 RMS 0.000275449 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015179701 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85244 # 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 0.730141 -0.710262 -0.197168 2 6 0 0.730141 0.710262 -0.197168 3 6 0 1.933034 1.409883 -0.151172 4 6 0 3.140462 0.697709 -0.095317 5 6 0 3.140462 -0.697709 -0.095318 6 6 0 1.933034 -1.409883 -0.151173 7 6 0 -0.620890 -1.341901 -0.201605 8 6 0 -0.620890 1.341901 -0.201604 9 1 0 1.938973 2.498233 -0.149809 10 1 0 4.082858 1.242298 -0.048201 11 1 0 4.082858 -1.242298 -0.048202 12 1 0 1.938972 -2.498233 -0.149811 13 1 0 -0.841782 -1.830864 -1.172492 14 1 0 -0.841782 1.830865 -1.172491 15 1 0 -0.695400 2.164197 0.538508 16 1 0 -0.695401 -2.164198 0.538506 17 8 0 -2.049148 -0.000001 1.565956 18 8 0 -2.821554 0.000000 -0.801810 19 16 0 -1.736483 0.000000 0.154537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754648 4.280079 3.817597 8 C 2.456965 1.491399 2.555325 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165279 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165279 13 H 2.162857 3.143171 4.386928 4.838622 4.278156 14 H 3.143171 2.162857 2.986623 4.278156 4.838622 15 H 3.291794 2.165021 2.820162 4.155258 4.827638 16 H 2.165021 3.291794 4.489808 4.827638 4.155258 17 O 3.367125 3.367125 4.560052 5.493513 5.493513 18 O 3.672139 3.672139 5.001720 6.044135 6.044135 19 S 2.590831 2.590831 3.942915 4.932932 4.932932 6 7 8 9 10 6 C 0.000000 7 C 2.555325 0.000000 8 C 3.754648 2.683802 0.000000 9 H 3.908121 4.615431 2.809392 0.000000 10 H 3.415613 5.369065 4.707302 2.486754 0.000000 11 H 2.158804 4.707302 5.369065 4.312557 2.484596 12 H 1.088368 2.809392 4.615431 4.996467 4.312557 13 H 2.986623 1.109280 3.325336 5.245909 5.912735 14 H 4.386928 3.325336 1.109280 3.037080 5.085520 15 H 4.489808 3.584138 1.108823 2.743225 4.901620 16 H 2.820162 1.108823 3.584138 5.399256 5.897474 17 O 4.560052 2.639108 2.639108 5.009005 6.461449 18 O 5.001720 2.646482 2.646482 5.415615 7.055646 19 S 3.942915 1.781034 1.781034 4.454522 5.953918 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085520 3.037080 0.000000 14 H 5.912735 5.245909 3.661730 0.000000 15 H 5.897474 5.399256 4.348502 1.749301 0.000000 16 H 4.901620 2.743225 1.749301 4.348502 4.328395 17 O 6.461448 5.009005 3.508404 3.508404 2.751733 18 O 7.055646 5.415615 2.721942 2.721942 3.316735 19 S 5.953918 4.454522 2.431781 2.431781 2.432085 16 17 18 19 16 H 0.000000 17 O 2.751733 0.000000 18 O 3.316735 2.490567 0.000000 19 S 2.432085 1.445637 1.446367 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): 2.5188115 0.6836228 0.6075525 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 341.4016764530 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 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) = -0.100291243886 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 0.000066794 -0.000008301 0.000322145 2 6 0.000066795 0.000008301 0.000322142 3 6 0.000077398 -0.000023198 -0.000080181 4 6 0.000081538 0.000009657 -0.000515364 5 6 0.000081538 -0.000009657 -0.000515368 6 6 0.000077398 0.000023199 -0.000080183 7 6 0.000065115 -0.000042945 0.000624983 8 6 0.000065115 0.000042945 0.000624982 9 1 0.000006163 -0.000002041 -0.000007167 10 1 -0.000002481 -0.000003452 -0.000073208 11 1 -0.000002481 0.000003452 -0.000073210 12 1 0.000006163 0.000002041 -0.000007168 13 1 0.000012015 -0.000030352 0.000091586 14 1 0.000012015 0.000030350 0.000091585 15 1 0.000012103 -0.000042306 0.000068878 16 1 0.000012103 0.000042307 0.000068879 17 8 -0.001096422 0.000000002 -0.000253260 18 8 0.000662282 0.000000000 -0.000702460 19 16 -0.000203153 -0.000000001 0.000092390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096422 RMS 0.000260632 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016179317 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09675 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731155 -0.710202 -0.190944 2 6 0 0.731155 0.710202 -0.190943 3 6 0 1.934427 1.409800 -0.152738 4 6 0 3.142218 0.697725 -0.105272 5 6 0 3.142217 -0.697725 -0.105272 6 6 0 1.934427 -1.409800 -0.152739 7 6 0 -0.619453 -1.342580 -0.189485 8 6 0 -0.619453 1.342580 -0.189484 9 1 0 1.940321 2.498156 -0.151478 10 1 0 4.084923 1.242316 -0.064899 11 1 0 4.084923 -1.242317 -0.064900 12 1 0 1.940321 -2.498156 -0.151480 13 1 0 -0.839922 -1.840372 -1.156058 14 1 0 -0.839922 1.840373 -1.156057 15 1 0 -0.692803 2.158538 0.557862 16 1 0 -0.692803 -2.158538 0.557860 17 8 0 -2.065224 -0.000001 1.563193 18 8 0 -2.812590 0.000000 -0.812643 19 16 0 -1.737625 0.000000 0.155118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491323 2.555029 3.817472 4.280198 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.162640 3.147246 4.389451 4.837719 4.274018 14 H 3.147246 2.162640 2.981452 4.274018 4.837719 15 H 3.289078 2.164727 2.822747 4.157055 4.827563 16 H 2.164727 3.289078 4.487797 4.827563 4.157055 17 O 3.376554 3.376554 4.574840 5.512535 5.512535 18 O 3.667291 3.667291 4.995716 6.037129 6.037129 19 S 2.592107 2.592107 3.945412 4.936343 4.936343 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685160 0.000000 9 H 3.907960 4.615749 2.808779 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808779 4.615749 4.996312 4.312534 13 H 2.981452 1.109354 3.333775 5.249929 5.911658 14 H 4.389451 3.333775 1.109354 3.028466 5.079606 15 H 4.487797 3.580745 1.108916 2.748062 4.904484 16 H 2.822747 1.108916 3.580745 5.396416 5.897483 17 O 4.574840 2.639063 2.639063 5.022477 6.482156 18 O 4.995716 2.645883 2.645883 5.409998 7.048273 19 S 3.945412 1.780893 1.780893 4.456688 5.957669 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079606 3.028466 0.000000 14 H 5.911658 5.249930 3.680746 0.000000 15 H 5.897483 5.396416 4.353211 1.749397 0.000000 16 H 4.904484 2.748062 1.749397 4.353211 4.317076 17 O 6.482156 5.022477 3.504662 3.504662 2.748366 18 O 7.048273 5.409998 2.719618 2.719618 3.321304 19 S 5.957669 4.456688 2.431465 2.431465 2.431695 16 17 18 19 16 H 0.000000 17 O 2.748366 0.000000 18 O 3.321304 2.490613 0.000000 19 S 2.431695 1.445682 1.446414 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): 2.5196731 0.6828839 0.6068358 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 341.3590607636 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 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) = -0.100423546124 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062730 -0.000008671 0.000303188 2 6 0.000062730 0.000008670 0.000303191 3 6 0.000069578 -0.000022731 -0.000076313 4 6 0.000069705 0.000009533 -0.000486059 5 6 0.000069705 -0.000009533 -0.000486056 6 6 0.000069578 0.000022731 -0.000076313 7 6 0.000060503 -0.000039753 0.000592639 8 6 0.000060503 0.000039751 0.000592638 9 1 0.000005528 -0.000002004 -0.000006808 10 1 -0.000003688 -0.000003430 -0.000068944 11 1 -0.000003688 0.000003430 -0.000068942 12 1 0.000005528 0.000002004 -0.000006808 13 1 0.000011477 -0.000027658 0.000088552 14 1 0.000011476 0.000027659 0.000088552 15 1 0.000011472 -0.000041717 0.000064000 16 1 0.000011472 0.000041716 0.000063999 17 8 -0.001028960 -0.000000001 -0.000254150 18 8 0.000641023 0.000000000 -0.000653706 19 16 -0.000186671 0.000000002 0.000087339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028960 RMS 0.000246119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017274216 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34106 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732150 -0.710144 -0.184740 2 6 0 0.732150 0.710144 -0.184740 3 6 0 1.935747 1.409720 -0.154315 4 6 0 3.143839 0.697740 -0.115212 5 6 0 3.143839 -0.697740 -0.115213 6 6 0 1.935747 -1.409720 -0.154315 7 6 0 -0.618025 -1.343232 -0.177321 8 6 0 -0.618025 1.343232 -0.177320 9 1 0 1.941596 2.498082 -0.153157 10 1 0 4.086806 1.242334 -0.081559 11 1 0 4.086805 -1.242334 -0.081560 12 1 0 1.941596 -2.498082 -0.153158 13 1 0 -0.838097 -1.849867 -1.139461 14 1 0 -0.838097 1.849869 -1.139460 15 1 0 -0.690207 2.152737 0.577256 16 1 0 -0.690207 -2.152737 0.577255 17 8 0 -2.081219 -0.000001 1.560267 18 8 0 -2.803433 0.000000 -0.823380 19 16 0 -1.738708 0.000000 0.155698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554742 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907807 3.414690 2.165193 13 H 2.162438 3.151322 4.391997 4.836859 4.269929 14 H 3.151322 2.162438 2.976315 4.269929 4.836859 15 H 3.286309 2.164442 2.825404 4.158898 4.827488 16 H 2.164442 3.286309 4.485747 4.827488 4.158898 17 O 3.385912 3.385912 4.589457 5.531302 5.531302 18 O 3.662310 3.662310 4.989467 6.029791 6.029791 19 S 2.593326 2.593326 3.947789 4.939584 4.939584 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755134 2.686465 0.000000 9 H 3.907807 4.616052 2.808188 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808188 4.616052 4.996164 4.312513 13 H 2.976315 1.109426 3.342160 5.253965 5.910629 14 H 4.391997 3.342160 1.109426 3.019878 5.073747 15 H 4.485747 3.577205 1.109005 2.753026 4.907415 16 H 2.825404 1.109005 3.577205 5.393515 5.897490 17 O 4.589457 2.639018 2.639018 5.035799 6.502578 18 O 4.989468 2.645311 2.645311 5.404156 7.040531 19 S 3.947789 1.780759 1.780759 4.458748 5.961232 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073747 3.019878 0.000000 14 H 5.910629 5.253965 3.699736 0.000000 15 H 5.897490 5.393515 4.357732 1.749490 0.000000 16 H 4.907415 2.753026 1.749490 4.357732 4.305474 17 O 6.502578 5.035799 3.500842 3.500842 2.745087 18 O 7.040531 5.404157 2.717437 2.717437 3.325925 19 S 5.961232 4.458748 2.431162 2.431162 2.431325 16 17 18 19 16 H 0.000000 17 O 2.745087 0.000000 18 O 3.325925 2.490656 0.000000 19 S 2.431325 1.445727 1.446456 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): 2.5204824 0.6821822 0.6061551 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 341.3185575059 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 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) = -0.100548381607 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058819 -0.000009052 0.000284735 2 6 0.000058820 0.000009053 0.000284731 3 6 0.000062201 -0.000022286 -0.000072420 4 6 0.000058739 0.000009389 -0.000457347 5 6 0.000058739 -0.000009389 -0.000457357 6 6 0.000062201 0.000022286 -0.000072424 7 6 0.000056006 -0.000036680 0.000560585 8 6 0.000056006 0.000036680 0.000560585 9 1 0.000004933 -0.000001969 -0.000006447 10 1 -0.000004800 -0.000003409 -0.000064774 11 1 -0.000004800 0.000003409 -0.000064777 12 1 0.000004933 0.000001968 -0.000006450 13 1 0.000010964 -0.000024995 0.000085491 14 1 0.000010965 0.000024992 0.000085490 15 1 0.000010845 -0.000041067 0.000059163 16 1 0.000010846 0.000041068 0.000059165 17 8 -0.000963038 0.000000003 -0.000254010 18 8 0.000618839 0.000000000 -0.000606304 19 16 -0.000171218 -0.000000002 0.000082363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963038 RMS 0.000231899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018485897 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58538 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733125 -0.710089 -0.178556 2 6 0 0.733126 0.710089 -0.178556 3 6 0 1.936993 1.409644 -0.155901 4 6 0 3.145327 0.697755 -0.125138 5 6 0 3.145327 -0.697755 -0.125139 6 6 0 1.936993 -1.409644 -0.155902 7 6 0 -0.616608 -1.343857 -0.165113 8 6 0 -0.616608 1.343857 -0.165112 9 1 0 1.942797 2.498011 -0.154843 10 1 0 4.088506 1.242351 -0.098182 11 1 0 4.088506 -1.242351 -0.098183 12 1 0 1.942797 -2.498012 -0.154845 13 1 0 -0.836305 -1.859345 -1.122704 14 1 0 -0.836305 1.859345 -1.122703 15 1 0 -0.687613 2.146794 0.596685 16 1 0 -0.687613 -2.146794 0.596683 17 8 0 -2.097131 0.000000 1.557178 18 8 0 -2.794085 0.000000 -0.834019 19 16 0 -1.739732 0.000000 0.156275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819288 2.429434 1.402784 7 C 1.491182 2.457775 3.755360 4.280412 3.817224 8 C 2.457775 1.491182 2.554464 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157389 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.162248 3.155395 4.394562 4.836041 4.265890 14 H 3.155395 2.162248 2.971215 4.265890 4.836041 15 H 3.283486 2.164167 2.828132 4.160790 4.827413 16 H 2.164167 3.283486 4.483659 4.827413 4.160790 17 O 3.395195 3.395195 4.603900 5.549812 5.549812 18 O 3.657194 3.657194 4.982975 6.022124 6.022124 19 S 2.594487 2.594487 3.950045 4.942656 4.942656 6 7 8 9 10 6 C 0.000000 7 C 2.554464 0.000000 8 C 3.755360 2.687715 0.000000 9 H 3.907660 4.616342 2.807620 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807620 4.616342 4.996023 4.312492 13 H 2.971215 1.109493 3.350486 5.258015 5.909647 14 H 4.394562 3.350486 1.109493 3.011321 5.067947 15 H 4.483659 3.573517 1.109091 2.758117 4.910415 16 H 2.828132 1.109091 3.573517 5.390554 5.897496 17 O 4.603900 2.638975 2.638975 5.048970 6.522711 18 O 4.982975 2.644768 2.644768 5.398091 7.032421 19 S 3.950045 1.780632 1.780632 4.460703 5.964607 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067947 3.011321 0.000000 14 H 5.909647 5.258014 3.718690 0.000000 15 H 5.897496 5.390554 4.362059 1.749580 0.000000 16 H 4.910415 2.758117 1.749580 4.362058 4.293588 17 O 6.522711 5.048970 3.496943 3.496943 2.741900 18 O 7.032421 5.398091 2.715401 2.715401 3.330594 19 S 5.964607 4.460703 2.430870 2.430870 2.430975 16 17 18 19 16 H 0.000000 17 O 2.741900 0.000000 18 O 3.330594 2.490696 0.000000 19 S 2.430975 1.445774 1.446494 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): 2.5212410 0.6815176 0.6055103 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 341.2801660043 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 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) = -0.100665886946 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000055029 -0.000009369 0.000266748 2 6 0.000055028 0.000009367 0.000266753 3 6 0.000055335 -0.000021865 -0.000068512 4 6 0.000048576 0.000009299 -0.000429242 5 6 0.000048575 -0.000009299 -0.000429227 6 6 0.000055334 0.000021866 -0.000068508 7 6 0.000051633 -0.000033755 0.000528816 8 6 0.000051633 0.000033754 0.000528817 9 1 0.000004378 -0.000001935 -0.000006091 10 1 -0.000005820 -0.000003388 -0.000060702 11 1 -0.000005820 0.000003389 -0.000060697 12 1 0.000004377 0.000001935 -0.000006086 13 1 0.000010477 -0.000022352 0.000082396 14 1 0.000010476 0.000022357 0.000082398 15 1 0.000010224 -0.000040360 0.000054378 16 1 0.000010222 0.000040357 0.000054373 17 8 -0.000898631 -0.000000004 -0.000252830 18 8 0.000595741 0.000000001 -0.000560259 19 16 -0.000156765 0.000000002 0.000077474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898631 RMS 0.000217960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019813470 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82969 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734081 -0.710037 -0.172391 2 6 0 0.734081 0.710037 -0.172390 3 6 0 1.938164 1.409572 -0.157497 4 6 0 3.146682 0.697769 -0.135050 5 6 0 3.146681 -0.697770 -0.135050 6 6 0 1.938164 -1.409572 -0.157498 7 6 0 -0.615200 -1.344454 -0.152865 8 6 0 -0.615200 1.344454 -0.152864 9 1 0 1.943925 2.497944 -0.156538 10 1 0 4.090026 1.242366 -0.114769 11 1 0 4.090026 -1.242367 -0.114769 12 1 0 1.943925 -2.497944 -0.156539 13 1 0 -0.834546 -1.868798 -1.105790 14 1 0 -0.834546 1.868799 -1.105789 15 1 0 -0.685024 2.140710 0.616141 16 1 0 -0.685024 -2.140711 0.616139 17 8 0 -2.112958 -0.000001 1.553925 18 8 0 -2.784547 0.000001 -0.844558 19 16 0 -1.740697 0.000000 0.156850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.162071 3.159464 4.397146 4.835264 4.261903 14 H 3.159464 2.162071 2.966153 4.261903 4.835264 15 H 3.280609 2.163901 2.830935 4.162731 4.827341 16 H 2.163901 3.280609 4.481533 4.827341 4.162731 17 O 3.404401 3.404401 4.618165 5.568063 5.568063 18 O 3.651945 3.651945 4.976238 6.014130 6.014130 19 S 2.595588 2.595588 3.952180 4.945559 4.945559 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688908 0.000000 9 H 3.907521 4.616618 2.807075 0.000000 10 H 3.415423 5.369566 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369566 4.312473 2.484733 12 H 1.088388 2.807075 4.616618 4.995889 4.312473 13 H 2.966153 1.109557 3.358746 5.262074 5.908712 14 H 4.397146 3.358746 1.109557 3.002799 5.062208 15 H 4.481532 3.569680 1.109174 2.763335 4.913486 16 H 2.830935 1.109174 3.569680 5.387534 5.897503 17 O 4.618165 2.638933 2.638933 5.061987 6.542555 18 O 4.976238 2.644251 2.644251 5.391803 7.023946 19 S 3.952180 1.780512 1.780512 4.462552 5.967795 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062208 3.002799 0.000000 14 H 5.908712 5.262074 3.737597 0.000000 15 H 5.897502 5.387534 4.366184 1.749667 0.000000 16 H 4.913486 2.763335 1.749667 4.366184 4.281421 17 O 6.542554 5.061986 3.492968 3.492968 2.738809 18 O 7.023946 5.391803 2.713513 2.713513 3.335308 19 S 5.967795 4.462552 2.430592 2.430592 2.430645 16 17 18 19 16 H 0.000000 17 O 2.738809 0.000000 18 O 3.335308 2.490734 0.000000 19 S 2.430645 1.445821 1.446527 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): 2.5219500 0.6808900 0.6049013 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 341.2438843308 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 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) = -0.100776192971 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051385 -0.000009679 0.000249222 2 6 0.000051387 0.000009682 0.000249216 3 6 0.000048904 -0.000021462 -0.000064582 4 6 0.000039222 0.000009195 -0.000401663 5 6 0.000039222 -0.000009195 -0.000401685 6 6 0.000048906 0.000021463 -0.000064592 7 6 0.000047371 -0.000030964 0.000497332 8 6 0.000047372 0.000030965 0.000497332 9 1 0.000003858 -0.000001903 -0.000005727 10 1 -0.000006751 -0.000003370 -0.000056709 11 1 -0.000006750 0.000003369 -0.000056716 12 1 0.000003858 0.000001903 -0.000005734 13 1 0.000010011 -0.000019752 0.000079274 14 1 0.000010014 0.000019744 0.000079272 15 1 0.000009603 -0.000039590 0.000049631 16 1 0.000009606 0.000039593 0.000049639 17 8 -0.000835706 0.000000007 -0.000250652 18 8 0.000571763 -0.000000001 -0.000515517 19 16 -0.000143274 -0.000000004 0.000072658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835706 RMS 0.000204292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021287299 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07400 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735016 -0.709987 -0.166243 2 6 0 0.735016 0.709987 -0.166243 3 6 0 1.939260 1.409504 -0.159101 4 6 0 3.147903 0.697783 -0.144946 5 6 0 3.147903 -0.697783 -0.144947 6 6 0 1.939260 -1.409504 -0.159103 7 6 0 -0.613802 -1.345022 -0.140578 8 6 0 -0.613802 1.345022 -0.140577 9 1 0 1.944979 2.497881 -0.158238 10 1 0 4.091366 1.242381 -0.131319 11 1 0 4.091365 -1.242382 -0.131321 12 1 0 1.944978 -2.497881 -0.158241 13 1 0 -0.832818 -1.878223 -1.088721 14 1 0 -0.832818 1.878224 -1.088720 15 1 0 -0.682440 2.134486 0.635618 16 1 0 -0.682440 -2.134486 0.635617 17 8 0 -2.128695 0.000000 1.550510 18 8 0 -2.774821 0.000000 -0.854995 19 16 0 -1.741603 0.000000 0.157422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755780 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398492 2.158764 1.089447 2.157440 11 H 3.398492 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.161908 3.163527 4.399746 4.834529 4.257968 14 H 3.163527 2.161908 2.961133 4.257968 4.834528 15 H 3.277680 2.163645 2.833811 4.164723 4.827272 16 H 2.163645 3.277680 4.479369 4.827272 4.164723 17 O 3.413527 3.413527 4.632249 5.586051 5.586051 18 O 3.646562 3.646562 4.969258 6.005808 6.005808 19 S 2.596629 2.596629 3.954193 4.948292 4.948293 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690043 0.000000 9 H 3.907389 4.616879 2.806556 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158764 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806556 4.616879 4.995762 4.312454 13 H 2.961133 1.109616 3.366935 5.266141 5.907824 14 H 4.399745 3.366935 1.109616 2.994316 5.056530 15 H 4.479370 3.565692 1.109254 2.768680 4.916631 16 H 2.833811 1.109254 3.565692 5.384455 5.897511 17 O 4.632249 2.638894 2.638894 5.074845 6.562105 18 O 4.969258 2.643762 2.643762 5.385293 7.015107 19 S 3.954193 1.780399 1.780399 4.464295 5.970796 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056530 2.994316 0.000000 14 H 5.907823 5.266141 3.756447 0.000000 15 H 5.897512 5.384455 4.370102 1.749751 0.000000 16 H 4.916631 2.768681 1.749751 4.370102 4.268972 17 O 6.562105 5.074845 3.488920 3.488920 2.735820 18 O 7.015107 5.385293 2.711775 2.711775 3.340062 19 S 5.970796 4.464296 2.430326 2.430326 2.430335 16 17 18 19 16 H 0.000000 17 O 2.735820 0.000000 18 O 3.340062 2.490770 0.000000 19 S 2.430335 1.445868 1.446557 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): 2.5226109 0.6802993 0.6043281 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 341.2097112878 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 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) = -0.100879424544 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047897 -0.000010000 0.000232098 2 6 0.000047896 0.000009996 0.000232114 3 6 0.000042896 -0.000021088 -0.000060650 4 6 0.000030657 0.000009081 -0.000374664 5 6 0.000030657 -0.000009081 -0.000374644 6 6 0.000042893 0.000021087 -0.000060641 7 6 0.000043221 -0.000028308 0.000466119 8 6 0.000043220 0.000028305 0.000466120 9 1 0.000003376 -0.000001873 -0.000005376 10 1 -0.000007596 -0.000003350 -0.000052814 11 1 -0.000007597 0.000003351 -0.000052805 12 1 0.000003375 0.000001873 -0.000005370 13 1 0.000009571 -0.000017171 0.000076120 14 1 0.000009568 0.000017180 0.000076120 15 1 0.000008994 -0.000038766 0.000044949 16 1 0.000008992 0.000038763 0.000044940 17 8 -0.000774226 -0.000000008 -0.000247485 18 8 0.000546937 0.000000000 -0.000472052 19 16 -0.000130731 0.000000006 0.000067920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774226 RMS 0.000190881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022934700 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31831 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735931 -0.709939 -0.160112 2 6 0 0.735931 0.709939 -0.160112 3 6 0 1.940281 1.409440 -0.160713 4 6 0 3.148992 0.697796 -0.154829 5 6 0 3.148992 -0.697797 -0.154829 6 6 0 1.940281 -1.409440 -0.160714 7 6 0 -0.612415 -1.345559 -0.128254 8 6 0 -0.612415 1.345559 -0.128253 9 1 0 1.945958 2.497821 -0.159945 10 1 0 4.092526 1.242395 -0.147837 11 1 0 4.092525 -1.242395 -0.147837 12 1 0 1.945958 -2.497821 -0.159946 13 1 0 -0.831122 -1.887614 -1.071502 14 1 0 -0.831122 1.887615 -1.071500 15 1 0 -0.679862 2.128121 0.655111 16 1 0 -0.679863 -2.128122 0.655109 17 8 0 -2.144341 -0.000001 1.546932 18 8 0 -2.764908 0.000001 -0.865328 19 16 0 -1.742450 0.000000 0.157991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553701 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.161759 3.167581 4.402360 4.833833 4.254088 14 H 3.167581 2.161759 2.956155 4.254088 4.833833 15 H 3.274698 2.163399 2.836763 4.166768 4.827208 16 H 2.163399 3.274698 4.477170 4.827209 4.166769 17 O 3.422569 3.422569 4.646150 5.603775 5.603775 18 O 3.641046 3.641046 4.962036 5.997161 5.997161 19 S 2.597610 2.597610 3.956084 4.950857 4.950857 6 7 8 9 10 6 C 0.000000 7 C 2.553701 0.000000 8 C 3.755972 2.691118 0.000000 9 H 3.907265 4.617126 2.806063 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806063 4.617126 4.995642 4.312437 13 H 2.956156 1.109672 3.375049 5.270213 5.906980 14 H 4.402360 3.375049 1.109672 2.985876 5.050917 15 H 4.477170 3.561553 1.109330 2.774154 4.919850 16 H 2.836762 1.109330 3.561553 5.381319 5.897524 17 O 4.646150 2.638858 2.638858 5.087543 6.581360 18 O 4.962036 2.643299 2.643299 5.378562 7.005907 19 S 3.956084 1.780293 1.780293 4.465932 5.973610 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050917 2.985876 0.000000 14 H 5.906981 5.270214 3.775229 0.000000 15 H 5.897524 5.381319 4.373808 1.749831 0.000000 16 H 4.919850 2.774154 1.749831 4.373808 4.256243 17 O 6.581360 5.087543 3.484799 3.484799 2.732937 18 O 7.005907 5.378563 2.710189 2.710189 3.344854 19 S 5.973610 4.465932 2.430074 2.430074 2.430045 16 17 18 19 16 H 0.000000 17 O 2.732937 0.000000 18 O 3.344854 2.490803 0.000000 19 S 2.430045 1.445916 1.446582 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): 2.5232247 0.6797454 0.6037905 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 341.1776466496 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 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) = -0.100975700337 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000044514 -0.000010235 0.000215407 2 6 0.000044515 0.000010238 0.000215390 3 6 0.000037390 -0.000020734 -0.000056704 4 6 0.000022806 0.000009035 -0.000348129 5 6 0.000022806 -0.000009035 -0.000348153 6 6 0.000037393 0.000020735 -0.000056709 7 6 0.000039178 -0.000025800 0.000435173 8 6 0.000039179 0.000025803 0.000435172 9 1 0.000002929 -0.000001845 -0.000005013 10 1 -0.000008360 -0.000003334 -0.000048983 11 1 -0.000008358 0.000003333 -0.000048993 12 1 0.000002929 0.000001845 -0.000005021 13 1 0.000009145 -0.000014643 0.000072935 14 1 0.000009147 0.000014633 0.000072935 15 1 0.000008387 -0.000037878 0.000040301 16 1 0.000008389 0.000037880 0.000040309 17 8 -0.000714164 0.000000010 -0.000243345 18 8 0.000521234 0.000000001 -0.000429871 19 16 -0.000119061 -0.000000009 0.000063299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714164 RMS 0.000177717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024786060 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56262 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736824 -0.709895 -0.153997 2 6 0 0.736824 0.709895 -0.153996 3 6 0 1.941226 1.409379 -0.162331 4 6 0 3.149949 0.697809 -0.164697 5 6 0 3.149949 -0.697809 -0.164698 6 6 0 1.941226 -1.409379 -0.162332 7 6 0 -0.611039 -1.346065 -0.115896 8 6 0 -0.611039 1.346065 -0.115895 9 1 0 1.946864 2.497765 -0.161656 10 1 0 4.093506 1.242408 -0.164320 11 1 0 4.093506 -1.242408 -0.164321 12 1 0 1.946864 -2.497765 -0.161659 13 1 0 -0.829455 -1.896967 -1.054133 14 1 0 -0.829455 1.896967 -1.054132 15 1 0 -0.677294 2.121618 0.674612 16 1 0 -0.677294 -2.121618 0.674611 17 8 0 -2.159893 0.000000 1.543190 18 8 0 -2.754810 0.000000 -0.875555 19 16 0 -1.743239 0.000000 0.158557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414544 10 H 3.883157 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883157 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414544 2.165009 13 H 2.161623 3.171625 4.404986 4.833178 4.250262 14 H 3.171624 2.161623 2.951224 4.250262 4.833178 15 H 3.271664 2.163164 2.839789 4.168868 4.827152 16 H 2.163164 3.271664 4.474936 4.827151 4.168867 17 O 3.431525 3.431525 4.659864 5.621231 5.621231 18 O 3.635396 3.635396 4.954572 5.988191 5.988191 19 S 2.598529 2.598529 3.957853 4.953253 4.953253 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692130 0.000000 9 H 3.907148 4.617357 2.805597 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805597 4.617357 4.995530 4.312421 13 H 2.951223 1.109723 3.383083 5.274289 5.906182 14 H 4.404986 3.383082 1.109723 2.977485 5.045370 15 H 4.474937 3.557262 1.109402 2.779754 4.923144 16 H 2.839789 1.109402 3.557262 5.378126 5.897543 17 O 4.659864 2.638827 2.638827 5.100077 6.600317 18 O 4.954572 2.642863 2.642863 5.371612 6.996347 19 S 3.957853 1.780194 1.780194 4.467463 5.976238 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045370 2.977484 0.000000 14 H 5.906182 5.274288 3.793933 0.000000 15 H 5.897543 5.378126 4.377297 1.749907 0.000000 16 H 4.923144 2.779754 1.749907 4.377297 4.243235 17 O 6.600317 5.100077 3.480608 3.480608 2.730164 18 O 6.996347 5.371612 2.708757 2.708757 3.349679 19 S 5.976238 4.467463 2.429835 2.429835 2.429776 16 17 18 19 16 H 0.000000 17 O 2.730163 0.000000 18 O 3.349679 2.490833 0.000000 19 S 2.429776 1.445963 1.446604 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): 2.5237928 0.6792282 0.6032885 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 341.1476868424 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 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) = -0.101065132613 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000041297 -0.000010494 0.000199061 2 6 0.000041296 0.000010490 0.000199073 3 6 0.000032277 -0.000020404 -0.000052763 4 6 0.000015707 0.000008962 -0.000322125 5 6 0.000015707 -0.000008962 -0.000322100 6 6 0.000032274 0.000020404 -0.000052765 7 6 0.000035229 -0.000023432 0.000404478 8 6 0.000035228 0.000023429 0.000404478 9 1 0.000002517 -0.000001818 -0.000004667 10 1 -0.000009042 -0.000003316 -0.000045247 11 1 -0.000009044 0.000003318 -0.000045239 12 1 0.000002516 0.000001819 -0.000004660 13 1 0.000008745 -0.000012134 0.000069720 14 1 0.000008743 0.000012144 0.000069720 15 1 0.000007791 -0.000036937 0.000035722 16 1 0.000007789 0.000036935 0.000035714 17 8 -0.000655460 -0.000000009 -0.000238308 18 8 0.000494745 -0.000000002 -0.000388872 19 16 -0.000108313 0.000000010 0.000058780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655460 RMS 0.000164788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026895217 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80693 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737696 -0.709853 -0.147896 2 6 0 0.737696 0.709853 -0.147895 3 6 0 1.942095 1.409323 -0.163955 4 6 0 3.150773 0.697821 -0.174551 5 6 0 3.150773 -0.697821 -0.174551 6 6 0 1.942095 -1.409323 -0.163956 7 6 0 -0.609674 -1.346539 -0.103506 8 6 0 -0.609674 1.346539 -0.103505 9 1 0 1.947695 2.497712 -0.163372 10 1 0 4.094309 1.242420 -0.180771 11 1 0 4.094309 -1.242420 -0.180772 12 1 0 1.947695 -2.497712 -0.163374 13 1 0 -0.827817 -1.906274 -1.036620 14 1 0 -0.827817 1.906275 -1.036618 15 1 0 -0.674735 2.114976 0.694115 16 1 0 -0.674735 -2.114976 0.694113 17 8 0 -2.175349 -0.000001 1.539285 18 8 0 -2.744528 0.000001 -0.885674 19 16 0 -1.743969 0.000000 0.159119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.161500 3.175655 4.407623 4.832561 4.246493 14 H 3.175655 2.161500 2.946339 4.246493 4.832562 15 H 3.268578 2.162940 2.842891 4.171022 4.827102 16 H 2.162940 3.268578 4.472669 4.827103 4.171022 17 O 3.440392 3.440392 4.673388 5.638418 5.638418 18 O 3.629614 3.629614 4.946868 5.978899 5.978899 19 S 2.599386 2.599386 3.959499 4.955480 4.955480 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693078 0.000000 9 H 3.907039 4.617574 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617574 4.995424 4.312406 13 H 2.946339 1.109771 3.391030 5.278364 5.905428 14 H 4.407623 3.391030 1.109771 2.969145 5.039891 15 H 4.472668 3.552818 1.109471 2.785482 4.926516 16 H 2.842891 1.109471 3.552818 5.374878 5.897569 17 O 4.673388 2.638800 2.638800 5.112446 6.618974 18 O 4.946868 2.642453 2.642453 5.364443 6.986429 19 S 3.959499 1.780102 1.780102 4.468887 5.978680 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039891 2.969145 0.000000 14 H 5.905428 5.278364 3.812549 0.000000 15 H 5.897569 5.374878 4.380563 1.749979 0.000000 16 H 4.926516 2.785482 1.749979 4.380563 4.229952 17 O 6.618974 5.112445 3.476349 3.476349 2.727504 18 O 6.986429 5.364443 2.707480 2.707481 3.354534 19 S 5.978680 4.468887 2.429610 2.429610 2.429528 16 17 18 19 16 H 0.000000 17 O 2.727504 0.000000 18 O 3.354534 2.490862 0.000000 19 S 2.429528 1.446011 1.446621 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): 2.5243161 0.6787476 0.6028220 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 341.1198316943 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 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) = -0.101147827090 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000038207 -0.000010706 0.000183084 2 6 0.000038208 0.000010709 0.000183077 3 6 0.000027589 -0.000020095 -0.000048834 4 6 0.000009311 0.000008913 -0.000296529 5 6 0.000009311 -0.000008912 -0.000296548 6 6 0.000027591 0.000020095 -0.000048833 7 6 0.000031395 -0.000021217 0.000374040 8 6 0.000031395 0.000021219 0.000374040 9 1 0.000002138 -0.000001794 -0.000004304 10 1 -0.000009649 -0.000003303 -0.000041565 11 1 -0.000009648 0.000003302 -0.000041572 12 1 0.000002138 0.000001794 -0.000004310 13 1 0.000008359 -0.000009680 0.000066467 14 1 0.000008360 0.000009671 0.000066468 15 1 0.000007193 -0.000035931 0.000031180 16 1 0.000007194 0.000035932 0.000031187 17 8 -0.000598094 0.000000009 -0.000232301 18 8 0.000467471 0.000000003 -0.000349042 19 16 -0.000098472 -0.000000010 0.000054294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598094 RMS 0.000152083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029309895 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05125 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738546 -0.709815 -0.141808 2 6 0 0.738546 0.709815 -0.141807 3 6 0 1.942888 1.409270 -0.165583 4 6 0 3.151465 0.697832 -0.184390 5 6 0 3.151465 -0.697832 -0.184391 6 6 0 1.942888 -1.409270 -0.165584 7 6 0 -0.608320 -1.346981 -0.091085 8 6 0 -0.608319 1.346981 -0.091084 9 1 0 1.948452 2.497663 -0.165090 10 1 0 4.094934 1.242431 -0.197190 11 1 0 4.094934 -1.242432 -0.197192 12 1 0 1.948451 -2.497663 -0.165093 13 1 0 -0.826207 -1.915533 -1.018964 14 1 0 -0.826207 1.915534 -1.018963 15 1 0 -0.672188 2.108198 0.713614 16 1 0 -0.672188 -2.108198 0.713612 17 8 0 -2.190704 0.000000 1.535218 18 8 0 -2.734065 0.000000 -0.895684 19 16 0 -1.744640 0.000000 0.159678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413325 1.402554 0.000000 5 C 2.413325 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.161391 3.179671 4.410268 4.831984 4.242780 14 H 3.179671 2.161391 2.941504 4.242780 4.831983 15 H 3.265442 2.162728 2.846069 4.173232 4.827063 16 H 2.162728 3.265441 4.470368 4.827063 4.173232 17 O 3.449168 3.449168 4.686721 5.655334 5.655334 18 O 3.623699 3.623699 4.938925 5.969286 5.969286 19 S 2.600181 2.600181 3.961022 4.957539 4.957539 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693961 0.000000 9 H 3.906938 4.617775 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617775 4.995327 4.312392 13 H 2.941504 1.109814 3.398887 5.282436 5.904717 14 H 4.410268 3.398887 1.109814 2.960862 5.034481 15 H 4.470368 3.548222 1.109536 2.791336 4.929966 16 H 2.846069 1.109536 3.548221 5.371576 5.897604 17 O 4.686721 2.638780 2.638780 5.124645 6.637328 18 O 4.938924 2.642069 2.642069 5.357056 6.976156 19 S 3.961022 1.780017 1.780017 4.470204 5.980937 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034481 2.960861 0.000000 14 H 5.904716 5.282436 3.831067 0.000000 15 H 5.897604 5.371576 4.383601 1.750047 0.000000 16 H 4.929966 2.791336 1.750047 4.383601 4.216396 17 O 6.637328 5.124645 3.472026 3.472026 2.724963 18 O 6.976156 5.357056 2.706361 2.706361 3.359415 19 S 5.980937 4.470204 2.429400 2.429400 2.429299 16 17 18 19 16 H 0.000000 17 O 2.724963 0.000000 18 O 3.359415 2.490888 0.000000 19 S 2.429299 1.446058 1.446634 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): 2.5247958 0.6783035 0.6023909 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 341.0940794406 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 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) = -0.101223882768 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000035298 -0.000010974 0.000167409 2 6 0.000035298 0.000010971 0.000167419 3 6 0.000023240 -0.000019811 -0.000044900 4 6 0.000003642 0.000008802 -0.000271404 5 6 0.000003642 -0.000008802 -0.000271385 6 6 0.000023238 0.000019811 -0.000044898 7 6 0.000027648 -0.000019145 0.000343833 8 6 0.000027647 0.000019142 0.000343834 9 1 0.000001794 -0.000001771 -0.000003957 10 1 -0.000010179 -0.000003287 -0.000037969 11 1 -0.000010180 0.000003288 -0.000037961 12 1 0.000001793 0.000001771 -0.000003950 13 1 0.000007994 -0.000007251 0.000063183 14 1 0.000007992 0.000007260 0.000063183 15 1 0.000006607 -0.000034868 0.000026707 16 1 0.000006606 0.000034866 0.000026700 17 8 -0.000542020 -0.000000009 -0.000225374 18 8 0.000439396 -0.000000002 -0.000310357 19 16 -0.000089457 0.000000010 0.000049888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542020 RMS 0.000139590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032105981 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29556 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739374 -0.709779 -0.135732 2 6 0 0.739374 0.709779 -0.135731 3 6 0 1.943604 1.409222 -0.167215 4 6 0 3.152025 0.697842 -0.194216 5 6 0 3.152025 -0.697842 -0.194216 6 6 0 1.943604 -1.409222 -0.167216 7 6 0 -0.606977 -1.347389 -0.078637 8 6 0 -0.606977 1.347389 -0.078635 9 1 0 1.949134 2.497618 -0.166812 10 1 0 4.095381 1.242442 -0.213580 11 1 0 4.095381 -1.242442 -0.213580 12 1 0 1.949133 -2.497619 -0.166814 13 1 0 -0.824624 -1.924737 -1.001172 14 1 0 -0.824624 1.924739 -1.001170 15 1 0 -0.669654 2.101284 0.733102 16 1 0 -0.669654 -2.101285 0.733100 17 8 0 -2.205958 -0.000001 1.530988 18 8 0 -2.723421 0.000001 -0.905583 19 16 0 -1.745252 0.000000 0.160233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793869 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459240 3.756622 4.280937 3.816460 8 C 2.459240 1.490794 2.552868 3.816460 4.280937 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183670 4.412919 4.831443 4.239126 14 H 3.183670 2.161296 2.936720 4.239126 4.831443 15 H 3.262255 2.162526 2.849323 4.175500 4.827034 16 H 2.162526 3.262255 4.468036 4.827034 4.175500 17 O 3.457849 3.457849 4.699858 5.671975 5.671975 18 O 3.617653 3.617653 4.930742 5.959354 5.959354 19 S 2.600913 2.600913 3.962422 4.959430 4.959430 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694777 0.000000 9 H 3.906844 4.617960 2.804372 0.000000 10 H 3.415203 5.370065 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370065 4.312379 2.484883 12 H 1.088411 2.804372 4.617960 4.995237 4.312379 13 H 2.936720 1.109852 3.406648 5.286503 5.904047 14 H 4.412919 3.406648 1.109852 2.952639 5.029143 15 H 4.468036 3.543472 1.109597 2.797316 4.933496 16 H 2.849323 1.109597 3.543472 5.368222 5.897650 17 O 4.699858 2.638766 2.638766 5.136673 6.655378 18 O 4.930742 2.641710 2.641710 5.349453 6.965529 19 S 3.962422 1.779940 1.779940 4.471414 5.983009 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029143 2.952639 0.000000 14 H 5.904048 5.286504 3.849476 0.000000 15 H 5.897650 5.368221 4.386407 1.750110 0.000000 16 H 4.933496 2.797316 1.750110 4.386407 4.202569 17 O 6.655378 5.136673 3.467640 3.467640 2.722544 18 O 6.965529 5.349453 2.705399 2.705399 3.364319 19 S 5.983009 4.471414 2.429204 2.429204 2.429091 16 17 18 19 16 H 0.000000 17 O 2.722544 0.000000 18 O 3.364319 2.490912 0.000000 19 S 2.429091 1.446105 1.446644 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): 2.5252327 0.6778959 0.6019952 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 341.0704271302 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 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) = -0.101293391703 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 0.000032514 -0.000011192 0.000152063 2 6 0.000032514 0.000011195 0.000152053 3 6 0.000019314 -0.000019548 -0.000040988 4 6 -0.000001366 0.000008724 -0.000246647 5 6 -0.000001366 -0.000008722 -0.000246668 6 6 0.000019317 0.000019548 -0.000040988 7 6 0.000023995 -0.000017222 0.000313843 8 6 0.000023996 0.000017225 0.000313843 9 1 0.000001480 -0.000001751 -0.000003596 10 1 -0.000010639 -0.000003275 -0.000034414 11 1 -0.000010638 0.000003274 -0.000034421 12 1 0.000001481 0.000001751 -0.000003601 13 1 0.000007640 -0.000004880 0.000059863 14 1 0.000007642 0.000004871 0.000059863 15 1 0.000006024 -0.000033745 0.000022274 16 1 0.000006025 0.000033746 0.000022281 17 8 -0.000487168 0.000000009 -0.000217611 18 8 0.000410555 0.000000003 -0.000272768 19 16 -0.000081320 -0.000000010 0.000045620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487168 RMS 0.000127301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035389275 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53987 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740180 -0.709746 -0.129667 2 6 0 0.740180 0.709746 -0.129667 3 6 0 1.944244 1.409178 -0.168850 4 6 0 3.152454 0.697852 -0.204027 5 6 0 3.152454 -0.697852 -0.204028 6 6 0 1.944244 -1.409178 -0.168851 7 6 0 -0.605646 -1.347763 -0.066162 8 6 0 -0.605646 1.347763 -0.066161 9 1 0 1.949741 2.497577 -0.168535 10 1 0 4.095652 1.242451 -0.229940 11 1 0 4.095652 -1.242451 -0.229941 12 1 0 1.949741 -2.497577 -0.168537 13 1 0 -0.823067 -1.933883 -0.983244 14 1 0 -0.823067 1.933883 -0.983243 15 1 0 -0.667135 2.094237 0.752573 16 1 0 -0.667135 -2.094237 0.752572 17 8 0 -2.221107 0.000000 1.526595 18 8 0 -2.712599 0.000000 -0.915369 19 16 0 -1.745806 0.000000 0.160784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756755 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.161215 3.187650 4.415575 4.830939 4.235531 14 H 3.187650 2.161215 2.931990 4.235531 4.830939 15 H 3.259019 2.162337 2.852653 4.177827 4.827018 16 H 2.162337 3.259019 4.465673 4.827018 4.177826 17 O 3.466434 3.466434 4.712798 5.688339 5.688340 18 O 3.611475 3.611475 4.922323 5.949105 5.949105 19 S 2.601582 2.601582 3.963699 4.961152 4.961152 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756755 2.695525 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.931990 1.109887 3.414310 5.290563 5.903420 14 H 4.415575 3.414310 1.109887 2.944481 5.023877 15 H 4.465673 3.538569 1.109653 2.803420 4.937105 16 H 2.852653 1.109653 3.538569 5.364815 5.897708 17 O 4.712798 2.638760 2.638760 5.148527 6.673121 18 O 4.922322 2.641376 2.641376 5.341635 6.954551 19 S 3.963699 1.779869 1.779869 4.472517 5.984896 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023877 2.944480 0.000000 14 H 5.903419 5.290563 3.867766 0.000000 15 H 5.897708 5.364815 4.388978 1.750168 0.000000 16 H 4.937105 2.803420 1.750168 4.388978 4.188474 17 O 6.673121 5.148528 3.463194 3.463194 2.720251 18 O 6.954551 5.341635 2.704596 2.704596 3.369240 19 S 5.984896 4.472517 2.429022 2.429022 2.428904 16 17 18 19 16 H 0.000000 17 O 2.720251 0.000000 18 O 3.369240 2.490934 0.000000 19 S 2.428904 1.446151 1.446649 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): 2.5256279 0.6775247 0.6016348 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 341.0488770477 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 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) = -0.101356439012 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029873 -0.000011407 0.000136969 2 6 0.000029873 0.000011405 0.000136971 3 6 0.000015768 -0.000019308 -0.000037076 4 6 -0.000005710 0.000008639 -0.000222300 5 6 -0.000005710 -0.000008640 -0.000222280 6 6 0.000015766 0.000019307 -0.000037077 7 6 0.000020441 -0.000015465 0.000284052 8 6 0.000020440 0.000015463 0.000284052 9 1 0.000001201 -0.000001731 -0.000003257 10 1 -0.000011026 -0.000003261 -0.000030934 11 1 -0.000011028 0.000003261 -0.000030929 12 1 0.000001200 0.000001732 -0.000003251 13 1 0.000007303 -0.000002537 0.000056506 14 1 0.000007302 0.000002546 0.000056506 15 1 0.000005453 -0.000032565 0.000017910 16 1 0.000005452 0.000032564 0.000017903 17 8 -0.000433548 -0.000000010 -0.000208869 18 8 0.000380865 -0.000000003 -0.000236330 19 16 -0.000073915 0.000000011 0.000041435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433548 RMS 0.000115204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039280600 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78419 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740964 -0.709716 -0.123612 2 6 0 0.740964 0.709716 -0.123612 3 6 0 1.944807 1.409138 -0.170487 4 6 0 3.152750 0.697860 -0.213825 5 6 0 3.152750 -0.697860 -0.213825 6 6 0 1.944807 -1.409138 -0.170488 7 6 0 -0.604327 -1.348102 -0.053665 8 6 0 -0.604327 1.348102 -0.053663 9 1 0 1.950274 2.497540 -0.170259 10 1 0 4.095746 1.242459 -0.246272 11 1 0 4.095746 -1.242460 -0.246273 12 1 0 1.950273 -2.497540 -0.170260 13 1 0 -0.821536 -1.942964 -0.965188 14 1 0 -0.821536 1.942965 -0.965186 15 1 0 -0.664632 2.087057 0.772022 16 1 0 -0.664633 -2.087058 0.772020 17 8 0 -2.236149 -0.000001 1.522041 18 8 0 -2.701600 0.000001 -0.925040 19 16 0 -1.746301 0.000000 0.161331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414445 2.164878 13 H 2.161147 3.191609 4.418234 4.830471 4.231995 14 H 3.191609 2.161147 2.927315 4.231995 4.830471 15 H 3.255734 2.162159 2.856059 4.180212 4.827015 16 H 2.162159 3.255734 4.463281 4.827015 4.180212 17 O 3.474920 3.474920 4.725538 5.704426 5.704426 18 O 3.605167 3.605167 4.913666 5.938540 5.938540 19 S 2.602187 2.602187 3.964852 4.962706 4.962706 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696204 0.000000 9 H 3.906681 4.618283 2.803709 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803709 4.618283 4.995080 4.312357 13 H 2.927315 1.109917 3.421867 5.294612 5.902832 14 H 4.418234 3.421867 1.109917 2.936390 5.018685 15 H 4.463281 3.533513 1.109706 2.809648 4.940797 16 H 2.856059 1.109706 3.533513 5.361359 5.897780 17 O 4.725538 2.638762 2.638762 5.160205 6.690555 18 O 4.913667 2.641066 2.641066 5.333603 6.943223 19 S 3.964852 1.779805 1.779805 4.473513 5.986598 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018685 2.936391 0.000000 14 H 5.902832 5.294612 3.885929 0.000000 15 H 5.897780 5.361358 4.391308 1.750221 0.000000 16 H 4.940796 2.809648 1.750221 4.391309 4.174116 17 O 6.690555 5.160205 3.458691 3.458691 2.718088 18 O 6.943223 5.333604 2.703953 2.703954 3.374176 19 S 5.986598 4.473513 2.428857 2.428857 2.428736 16 17 18 19 16 H 0.000000 17 O 2.718088 0.000000 18 O 3.374176 2.490953 0.000000 19 S 2.428736 1.446196 1.446651 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): 2.5259821 0.6771898 0.6013097 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 341.0294260845 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 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) = -0.101413102574 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027364 -0.000011607 0.000122119 2 6 0.000027365 0.000011609 0.000122119 3 6 0.000012601 -0.000019092 -0.000033179 4 6 -0.000009413 0.000008566 -0.000198261 5 6 -0.000009412 -0.000008564 -0.000198279 6 6 0.000012603 0.000019093 -0.000033177 7 6 0.000016977 -0.000013858 0.000254449 8 6 0.000016978 0.000013860 0.000254450 9 1 0.000000951 -0.000001715 -0.000002900 10 1 -0.000011346 -0.000003251 -0.000027497 11 1 -0.000011344 0.000003251 -0.000027501 12 1 0.000000953 0.000001714 -0.000002905 13 1 0.000006977 -0.000000257 0.000053112 14 1 0.000006978 0.000000248 0.000053112 15 1 0.000004885 -0.000031324 0.000013587 16 1 0.000004887 0.000031325 0.000013594 17 8 -0.000381099 0.000000010 -0.000199211 18 8 0.000350377 0.000000004 -0.000200951 19 16 -0.000067280 -0.000000011 0.000037319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381099 RMS 0.000103293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043995116 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02850 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741725 -0.709689 -0.117566 2 6 0 0.741725 0.709689 -0.117565 3 6 0 1.945293 1.409102 -0.172124 4 6 0 3.152916 0.697868 -0.223608 5 6 0 3.152916 -0.697868 -0.223609 6 6 0 1.945293 -1.409102 -0.172126 7 6 0 -0.603020 -1.348406 -0.041145 8 6 0 -0.603020 1.348406 -0.041144 9 1 0 1.950731 2.497507 -0.171982 10 1 0 4.095664 1.242467 -0.262577 11 1 0 4.095663 -1.242467 -0.262578 12 1 0 1.950731 -2.497507 -0.171984 13 1 0 -0.820029 -1.951977 -0.947004 14 1 0 -0.820029 1.951978 -0.947003 15 1 0 -0.662148 2.079749 0.791441 16 1 0 -0.662148 -2.079749 0.791440 17 8 0 -2.251081 0.000000 1.517324 18 8 0 -2.690426 0.000000 -0.934596 19 16 0 -1.746737 0.000000 0.161874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161093 3.195546 4.420893 4.830038 4.228520 14 H 3.195546 2.161093 2.922697 4.228520 4.830038 15 H 3.252402 2.161993 2.859541 4.182658 4.827027 16 H 2.161993 3.252402 4.460862 4.827027 4.182658 17 O 3.483305 3.483305 4.738076 5.720231 5.720231 18 O 3.598730 3.598730 4.904775 5.927661 5.927661 19 S 2.602727 2.602727 3.965881 4.964092 4.964092 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696812 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.922697 1.109942 3.429315 5.298649 5.902283 14 H 4.420893 3.429315 1.109942 2.928374 5.013569 15 H 4.460862 3.528306 1.109755 2.815998 4.944569 16 H 2.859541 1.109755 3.528306 5.357853 5.897868 17 O 4.738076 2.638774 2.638774 5.171704 6.707677 18 O 4.904775 2.640779 2.640779 5.325360 6.931547 19 S 3.965881 1.779748 1.779748 4.474402 5.988116 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013569 2.928373 0.000000 14 H 5.902283 5.298648 3.903955 0.000000 15 H 5.897868 5.357853 4.393396 1.750269 0.000000 16 H 4.944569 2.815998 1.750269 4.393396 4.159498 17 O 6.707677 5.171704 3.454134 3.454134 2.716058 18 O 6.931547 5.325360 2.703471 2.703471 3.379122 19 S 5.988116 4.474402 2.428706 2.428706 2.428589 16 17 18 19 16 H 0.000000 17 O 2.716058 0.000000 18 O 3.379122 2.490971 0.000000 19 S 2.428589 1.446239 1.446649 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): 2.5262962 0.6768912 0.6010197 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 341.0120726672 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 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) = -0.101463453012 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000024990 -0.000011785 0.000107494 2 6 0.000024989 0.000011783 0.000107492 3 6 0.000009817 -0.000018897 -0.000029299 4 6 -0.000012487 0.000008491 -0.000174572 5 6 -0.000012487 -0.000008492 -0.000174557 6 6 0.000009815 0.000018897 -0.000029298 7 6 0.000013599 -0.000012412 0.000225018 8 6 0.000013598 0.000012410 0.000225013 9 1 0.000000735 -0.000001699 -0.000002559 10 1 -0.000011596 -0.000003241 -0.000024115 11 1 -0.000011598 0.000003241 -0.000024112 12 1 0.000000733 0.000001699 -0.000002556 13 1 0.000006665 0.000001993 0.000049679 14 1 0.000006663 -0.000001986 0.000049679 15 1 0.000004330 -0.000030026 0.000009333 16 1 0.000004329 0.000030025 0.000009326 17 8 -0.000329767 -0.000000010 -0.000188652 18 8 0.000319098 -0.000000004 -0.000166597 19 16 -0.000061426 0.000000011 0.000033284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329767 RMS 0.000091567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049825203 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27281 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742464 -0.709666 -0.111526 2 6 0 0.742464 0.709666 -0.111526 3 6 0 1.945702 1.409070 -0.173762 4 6 0 3.152949 0.697875 -0.233378 5 6 0 3.152949 -0.697875 -0.233379 6 6 0 1.945702 -1.409070 -0.173763 7 6 0 -0.601726 -1.348674 -0.028607 8 6 0 -0.601726 1.348674 -0.028606 9 1 0 1.951114 2.497477 -0.173705 10 1 0 4.095405 1.242473 -0.278857 11 1 0 4.095405 -1.242474 -0.278857 12 1 0 1.951114 -2.497477 -0.173706 13 1 0 -0.818545 -1.960916 -0.928700 14 1 0 -0.818545 1.960917 -0.928698 15 1 0 -0.659683 2.072312 0.810826 16 1 0 -0.659684 -2.072313 0.810823 17 8 0 -2.265900 -0.000001 1.512447 18 8 0 -2.679079 0.000001 -0.944033 19 16 0 -1.747115 0.000000 0.162412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413593 1.402426 0.000000 5 C 2.413593 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459774 3.757075 4.281108 3.816158 8 C 2.459774 1.490656 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199458 4.423551 4.829639 4.225105 14 H 3.199458 2.161053 2.918138 4.225105 4.829639 15 H 3.249023 2.161840 2.863099 4.185165 4.827056 16 H 2.161840 3.249023 4.458416 4.827056 4.185165 17 O 3.491585 3.491585 4.750408 5.735754 5.735753 18 O 3.592164 3.592164 4.895650 5.916469 5.916469 19 S 2.603204 2.603204 3.966786 4.965311 4.965311 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697349 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.918138 1.109963 3.436651 5.302669 5.901772 14 H 4.423551 3.436651 1.109963 2.920433 5.008529 15 H 4.458415 3.522946 1.109799 2.822469 4.948425 16 H 2.863099 1.109799 3.522947 5.354301 5.897973 17 O 4.750408 2.638796 2.638796 5.183022 6.724487 18 O 4.895651 2.640515 2.640516 5.316905 6.919525 19 S 3.966786 1.779698 1.779698 4.475184 5.989449 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008529 2.920433 0.000000 14 H 5.901772 5.302670 3.921833 0.000000 15 H 5.897972 5.354301 4.395238 1.750311 0.000000 16 H 4.948425 2.822469 1.750311 4.395238 4.144624 17 O 6.724486 5.183022 3.449525 3.449525 2.714163 18 O 6.919526 5.316906 2.703149 2.703149 3.384074 19 S 5.989449 4.475183 2.428572 2.428572 2.428461 16 17 18 19 16 H 0.000000 17 O 2.714163 0.000000 18 O 3.384074 2.490986 0.000000 19 S 2.428461 1.446282 1.446644 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): 2.5265708 0.6766288 0.6007649 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 340.9968185744 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 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) = -0.101507553607 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022753 -0.000011962 0.000093070 2 6 0.000022754 0.000011963 0.000093072 3 6 0.000007386 -0.000018725 -0.000025435 4 6 -0.000014934 0.000008416 -0.000151140 5 6 -0.000014934 -0.000008415 -0.000151153 6 6 0.000007389 0.000018725 -0.000025440 7 6 0.000010314 -0.000011140 0.000195721 8 6 0.000010315 0.000011142 0.000195725 9 1 0.000000544 -0.000001686 -0.000002222 10 1 -0.000011786 -0.000003233 -0.000020766 11 1 -0.000011785 0.000003233 -0.000020768 12 1 0.000000545 0.000001686 -0.000002225 13 1 0.000006355 0.000004182 0.000046208 14 1 0.000006357 -0.000004188 0.000046207 15 1 0.000003784 -0.000028667 0.000005120 16 1 0.000003785 0.000028668 0.000005127 17 8 -0.000279567 0.000000011 -0.000177062 18 8 0.000286973 0.000000004 -0.000133281 19 16 -0.000056247 -0.000000013 0.000029240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286973 RMS 0.000080026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057227083 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51713 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743179 -0.709645 -0.105494 2 6 0 0.743179 0.709645 -0.105493 3 6 0 1.946034 1.409043 -0.175399 4 6 0 3.152852 0.697881 -0.243135 5 6 0 3.152852 -0.697881 -0.243136 6 6 0 1.946034 -1.409043 -0.175400 7 6 0 -0.600445 -1.348906 -0.016052 8 6 0 -0.600445 1.348907 -0.016051 9 1 0 1.951423 2.497452 -0.175425 10 1 0 4.094972 1.242479 -0.295111 11 1 0 4.094971 -1.242479 -0.295112 12 1 0 1.951422 -2.497452 -0.175428 13 1 0 -0.817085 -1.969778 -0.910278 14 1 0 -0.817084 1.969778 -0.910277 15 1 0 -0.657240 2.064750 0.830168 16 1 0 -0.657241 -2.064750 0.830167 17 8 0 -2.280605 0.000000 1.507409 18 8 0 -2.667560 0.000000 -0.953352 19 16 0 -1.747434 0.000000 0.162946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883460 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883460 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203344 4.426206 4.829273 4.221753 14 H 3.203343 2.161026 2.913639 4.221753 4.829273 15 H 3.245598 2.161700 2.866732 4.187734 4.827102 16 H 2.161699 3.245598 4.455944 4.827102 4.187734 17 O 3.499760 3.499760 4.762533 5.750991 5.750991 18 O 3.585471 3.585471 4.886293 5.904968 5.904967 19 S 2.603615 2.603615 3.967567 4.966361 4.966361 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.913639 1.109980 3.443870 5.306673 5.901298 14 H 4.426206 3.443870 1.109980 2.912572 5.003567 15 H 4.455944 3.517437 1.109840 2.829058 4.952363 16 H 2.866733 1.109840 3.517437 5.350703 5.898096 17 O 4.762533 2.638829 2.638829 5.194156 6.740980 18 O 4.886293 2.640274 2.640274 5.308242 6.907161 19 S 3.967567 1.779656 1.779656 4.475858 5.990599 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003567 2.912572 0.000000 14 H 5.901298 5.306673 3.939556 0.000000 15 H 5.898096 5.350703 4.396830 1.750348 0.000000 16 H 4.952363 2.829059 1.750348 4.396830 4.129500 17 O 6.740980 5.194156 3.444869 3.444869 2.712409 18 O 6.907161 5.308242 2.702987 2.702987 3.389029 19 S 5.990599 4.475858 2.428453 2.428453 2.428353 16 17 18 19 16 H 0.000000 17 O 2.712409 0.000000 18 O 3.389029 2.490999 0.000000 19 S 2.428353 1.446323 1.446635 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): 2.5268065 0.6764025 0.6005453 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 340.9836575122 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 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) = -0.101545460092 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020633 -0.000012094 0.000078808 2 6 0.000020632 0.000012092 0.000078806 3 6 0.000005353 -0.000018577 -0.000021599 4 6 -0.000016790 0.000008368 -0.000127990 5 6 -0.000016789 -0.000008369 -0.000127978 6 6 0.000005350 0.000018577 -0.000021590 7 6 0.000007100 -0.000010020 0.000166569 8 6 0.000007099 0.000010019 0.000166568 9 1 0.000000386 -0.000001674 -0.000001886 10 1 -0.000011906 -0.000003225 -0.000017462 11 1 -0.000011908 0.000003225 -0.000017461 12 1 0.000000384 0.000001674 -0.000001884 13 1 0.000006062 0.000006335 0.000042694 14 1 0.000006061 -0.000006328 0.000042694 15 1 0.000003247 -0.000027255 0.000000973 16 1 0.000003246 0.000027254 0.000000967 17 8 -0.000230359 -0.000000012 -0.000164673 18 8 0.000254055 -0.000000003 -0.000100911 19 16 -0.000051853 0.000000013 0.000025356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254055 RMS 0.000068694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066987918 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76145 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 0.697454 -0.732720 -0.667275 2 6 0 0.697454 0.732720 -0.667275 3 6 0 1.846402 1.414259 -0.077535 4 6 0 2.895982 0.725178 0.426629 5 6 0 2.895982 -0.725178 0.426629 6 6 0 1.846402 -1.414259 -0.077536 7 6 0 -0.429319 -1.421885 -1.023547 8 6 0 -0.429319 1.421886 -1.023546 9 1 0 1.828385 2.504138 -0.077846 10 1 0 3.763578 1.231421 0.848706 11 1 0 3.763578 -1.231421 0.848705 12 1 0 1.828385 -2.504138 -0.077848 13 1 0 -1.142254 -1.089308 -1.772461 14 1 0 -1.142254 1.089308 -1.772460 15 1 0 -0.543845 2.475882 -0.798306 16 1 0 -0.543844 -2.475881 -0.798308 17 8 0 -1.377215 -0.000001 1.724199 18 8 0 -3.084206 0.000001 -0.202247 19 16 0 -1.775464 0.000000 0.359249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465441 0.000000 3 C 2.505473 1.460264 0.000000 4 C 2.855805 2.455648 1.353009 0.000000 5 C 2.455648 2.855805 2.435773 1.450356 0.000000 6 C 1.460263 2.505473 2.828518 2.435773 1.353009 7 C 1.368026 2.457411 3.757333 4.215509 3.694054 8 C 2.457412 1.368026 2.464528 3.694054 4.215509 9 H 3.479035 2.182740 1.090028 2.135172 3.438422 10 H 3.944257 3.456591 2.137035 1.089566 2.181548 11 H 3.456590 3.944257 3.396043 2.181548 1.089565 12 H 2.182739 3.479035 3.918439 3.438422 2.135172 13 H 2.175573 2.815271 4.251198 4.943249 4.612585 14 H 2.815271 2.175573 3.451149 4.612585 4.943249 15 H 3.442836 2.143969 2.712901 4.049424 4.855889 16 H 2.143968 3.442835 4.622334 4.855888 4.049424 17 O 3.249658 3.249658 3.954502 4.524355 4.524355 18 O 3.879959 3.879959 5.130943 6.056734 6.056734 19 S 2.775960 2.775960 3.912648 4.727878 4.727878 6 7 8 9 10 6 C 0.000000 7 C 2.464528 0.000000 8 C 3.757334 2.843770 0.000000 9 H 3.918439 4.626579 2.676349 0.000000 10 H 3.396044 5.303371 4.595867 2.494650 0.000000 11 H 2.137035 4.595866 5.303371 4.307885 2.462842 12 H 1.090028 2.676349 4.626579 5.008276 4.307886 13 H 3.451149 1.086167 2.715740 4.960773 6.026897 14 H 4.251198 2.715739 1.086167 3.701102 5.563983 15 H 4.622335 3.905948 1.083862 2.479382 4.776528 16 H 2.712900 1.083862 3.905948 5.563014 5.916978 17 O 3.954501 3.235795 3.235795 4.449039 5.358232 18 O 5.130943 3.121653 3.121652 5.515408 7.036551 19 S 3.912649 2.397079 2.397079 4.410157 5.695345 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.563983 3.701102 0.000000 14 H 6.026897 4.960773 2.178616 0.000000 15 H 5.916978 5.563015 3.744015 1.797124 0.000000 16 H 4.776527 2.479381 1.797124 3.744014 4.951763 17 O 5.358231 4.449039 3.669936 3.669936 3.631465 18 O 7.036551 5.515409 2.724581 2.724580 3.597042 19 S 5.695345 4.410157 2.476234 2.476234 2.997801 16 17 18 19 16 H 0.000000 17 O 3.631465 0.000000 18 O 3.597043 2.573911 0.000000 19 S 2.997802 1.421862 1.424109 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): 1.9899435 0.6992531 0.6531763 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 337.4183998714 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= -0.014231 0.000000 -0.026970 Rot= 0.999997 0.000000 0.002401 0.000000 Ang= -0.28 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) = 0.376921975976E-02 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.59D-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 0.000166589 -0.000129384 -0.000141874 2 6 0.000166582 0.000129903 -0.000141595 3 6 -0.000014983 0.000135217 0.000076654 4 6 0.000062065 -0.000029848 0.000117191 5 6 0.000061709 0.000029689 0.000116798 6 6 -0.000014564 -0.000135140 0.000076978 7 6 0.001469863 -0.001539354 -0.002357624 8 6 0.001469988 0.001539174 -0.002357559 9 1 0.000014154 0.000010555 0.000025030 10 1 0.000000602 -0.000009447 0.000013705 11 1 0.000000717 0.000009362 0.000013805 12 1 0.000014205 -0.000010557 0.000025063 13 1 0.000086512 -0.000108221 0.000232807 14 1 0.000086493 0.000108272 0.000232777 15 1 0.000259499 0.000146503 -0.000378605 16 1 0.000259363 -0.000146716 -0.000378563 17 8 0.000247340 0.000000009 0.000982303 18 8 -0.000431585 0.000000001 -0.000401334 19 16 -0.003904551 -0.000000019 0.004244044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244044 RMS 0.000987960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004605 at pt 24 Maximum DWI gradient std dev = 0.055862561 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696142 -0.734872 -0.668848 2 6 0 0.696142 0.734872 -0.668848 3 6 0 1.847398 1.414799 -0.076510 4 6 0 2.895802 0.725957 0.427081 5 6 0 2.895802 -0.725957 0.427080 6 6 0 1.847398 -1.414799 -0.076511 7 6 0 -0.417829 -1.430173 -1.036585 8 6 0 -0.417829 1.430174 -1.036584 9 1 0 1.829243 2.504773 -0.076432 10 1 0 3.763812 1.231073 0.849687 11 1 0 3.763812 -1.231073 0.849687 12 1 0 1.829244 -2.504773 -0.076433 13 1 0 -1.147613 -1.088672 -1.764294 14 1 0 -1.147613 1.088673 -1.764294 15 1 0 -0.527364 2.486669 -0.821467 16 1 0 -0.527364 -2.486669 -0.821469 17 8 0 -1.376238 -0.000001 1.728679 18 8 0 -3.086230 0.000001 -0.203952 19 16 0 -1.783963 0.000000 0.368516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469743 0.000000 3 C 2.509450 1.462380 0.000000 4 C 2.858948 2.457569 1.351761 0.000000 5 C 2.457569 2.858948 2.436307 1.451914 0.000000 6 C 1.462380 2.509450 2.829597 2.436307 1.351761 7 C 1.363673 2.462434 3.761231 4.215609 3.690310 8 C 2.462434 1.363673 2.460331 3.690310 4.215609 9 H 3.482840 2.183444 1.090125 2.134305 3.439286 10 H 3.947340 3.458723 2.136408 1.089578 2.182202 11 H 3.458723 3.947340 3.395751 2.182202 1.089578 12 H 2.183444 3.482840 3.919614 3.439286 2.134305 13 H 2.173616 2.815092 4.252772 4.944108 4.613338 14 H 2.815093 2.173616 3.453268 4.613338 4.944108 15 H 3.449433 2.142208 2.709864 4.046856 4.857768 16 H 2.142208 3.449433 4.627733 4.857768 4.046856 17 O 3.253142 3.253142 3.956286 4.524544 4.524544 18 O 3.881044 3.881043 5.134061 6.058871 6.058871 19 S 2.786948 2.786948 3.922562 4.736100 4.736100 6 7 8 9 10 6 C 0.000000 7 C 2.460332 0.000000 8 C 3.761231 2.860347 0.000000 9 H 3.919614 4.631957 2.669455 0.000000 10 H 3.395751 5.303430 4.591708 2.494507 0.000000 11 H 2.136408 4.591708 5.303430 4.307760 2.462146 12 H 1.090125 2.669455 4.631957 5.009546 4.307760 13 H 3.453268 1.085711 2.721531 4.962197 6.027953 14 H 4.252772 2.721531 1.085711 3.703497 5.565543 15 H 4.627733 3.924275 1.083724 2.471640 4.773204 16 H 2.709864 1.083724 3.924275 5.569845 5.918493 17 O 3.956286 3.257396 3.257396 4.450554 5.358011 18 O 5.134061 3.139911 3.139910 5.518335 7.039089 19 S 3.922562 2.426114 2.426114 4.418951 5.703059 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565543 3.703497 0.000000 14 H 6.027953 4.962197 2.177345 0.000000 15 H 5.918493 5.569845 3.749227 1.796670 0.000000 16 H 4.773204 2.471640 1.796670 3.749227 4.973339 17 O 5.358011 4.450553 3.665834 3.665834 3.661607 18 O 7.039089 5.518336 2.716268 2.716267 3.621138 19 S 5.703059 4.418951 2.477706 2.477706 3.029625 16 17 18 19 16 H 0.000000 17 O 3.661606 0.000000 18 O 3.621139 2.580530 0.000000 19 S 3.029625 1.419959 1.422539 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): 1.9745488 0.6972236 0.6516964 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 337.1103989951 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 0.000017 0.000000 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) = 0.318252893334E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.15D-08 Max=6.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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 -0.000053402 -0.000358233 -0.000336829 2 6 -0.000053396 0.000358225 -0.000336829 3 6 0.000141581 0.000160137 0.000195658 4 6 0.000024203 0.000084026 0.000163857 5 6 0.000024200 -0.000084024 0.000163854 6 6 0.000141566 -0.000160136 0.000195650 7 6 0.002754162 -0.002282469 -0.003673958 8 6 0.002754159 0.002282481 -0.003673956 9 1 0.000020855 0.000013896 0.000035797 10 1 0.000002420 -0.000010715 0.000024742 11 1 0.000002422 0.000010714 0.000024740 12 1 0.000020852 -0.000013893 0.000035797 13 1 0.000011271 -0.000081853 0.000244889 14 1 0.000011266 0.000081845 0.000244885 15 1 0.000407726 0.000216911 -0.000587148 16 1 0.000407728 -0.000216908 -0.000587148 17 8 0.000337809 0.000000001 0.001651192 18 8 -0.000711865 -0.000000004 -0.000608257 19 16 -0.006243560 -0.000000001 0.006823064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823064 RMS 0.001588449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003103 at pt 14 Maximum DWI gradient std dev = 0.030289395 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695175 -0.736691 -0.670349 2 6 0 0.695175 0.736691 -0.670348 3 6 0 1.848318 1.415246 -0.075624 4 6 0 2.895700 0.726584 0.427616 5 6 0 2.895700 -0.726584 0.427616 6 6 0 1.848318 -1.415246 -0.075624 7 6 0 -0.406674 -1.438080 -1.049795 8 6 0 -0.406674 1.438080 -1.049794 9 1 0 1.830044 2.505298 -0.074974 10 1 0 3.763948 1.230757 0.850871 11 1 0 3.763948 -1.230758 0.850870 12 1 0 1.830044 -2.505298 -0.074976 13 1 0 -1.151669 -1.088955 -1.757621 14 1 0 -1.151669 1.088956 -1.757621 15 1 0 -0.509943 2.497304 -0.846018 16 1 0 -0.509943 -2.497303 -0.846019 17 8 0 -1.375393 -0.000001 1.733366 18 8 0 -3.088249 0.000001 -0.205588 19 16 0 -1.792539 0.000000 0.377925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512821 1.464198 0.000000 4 C 2.861645 2.459256 1.350746 0.000000 5 C 2.459256 2.861645 2.436739 1.453169 0.000000 6 C 1.464198 2.512821 2.830492 2.436739 1.350746 7 C 1.360146 2.467322 3.765033 4.215945 3.687092 8 C 2.467322 1.360146 2.456526 3.687092 4.215945 9 H 3.486099 2.184117 1.090205 2.133551 3.439954 10 H 3.949979 3.460575 2.135899 1.089583 2.182702 11 H 3.460575 3.949979 3.395492 2.182702 1.089583 12 H 2.184117 3.486099 3.920586 3.439954 2.133551 13 H 2.171885 2.815311 4.254417 4.944961 4.613867 14 H 2.815311 2.171885 3.454780 4.613867 4.944961 15 H 3.455703 2.140777 2.706612 4.044254 4.859424 16 H 2.140777 3.455703 4.632812 4.859424 4.044254 17 O 3.256963 3.256963 3.958243 4.524947 4.524947 18 O 3.882398 3.882397 5.137072 6.061066 6.061066 19 S 2.798269 2.798269 3.932489 4.744468 4.744468 6 7 8 9 10 6 C 0.000000 7 C 2.456526 0.000000 8 C 3.765033 2.876160 0.000000 9 H 3.920586 4.637177 2.663106 0.000000 10 H 3.395492 5.303708 4.587985 2.494319 0.000000 11 H 2.135899 4.587985 5.303708 4.307584 2.461515 12 H 1.090205 2.663106 4.637177 5.010595 4.307584 13 H 3.454780 1.085322 2.727993 4.963926 6.028979 14 H 4.254417 2.727993 1.085322 3.705123 5.566654 15 H 4.632812 3.942009 1.083579 2.463759 4.769666 16 H 2.706613 1.083579 3.942009 5.576384 5.919799 17 O 3.958242 3.279097 3.279097 4.452128 5.357835 18 O 5.137072 3.157785 3.157784 5.521157 7.041553 19 S 3.932489 2.455011 2.455011 4.427724 5.710779 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566654 3.705123 0.000000 14 H 6.028980 4.963926 2.177910 0.000000 15 H 5.919798 5.576384 3.755540 1.796184 0.000000 16 H 4.769666 2.463759 1.796184 3.755540 4.994607 17 O 5.357835 4.452127 3.663723 3.663723 3.693069 18 O 7.041554 5.521158 2.710161 2.710160 3.646140 19 S 5.710779 4.427724 2.481349 2.481349 3.062616 16 17 18 19 16 H 0.000000 17 O 3.693068 0.000000 18 O 3.646141 2.587164 0.000000 19 S 3.062616 1.418179 1.421039 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): 1.9593247 0.6951152 0.6502248 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 336.7984387979 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 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) = 0.238218923755E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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 -0.000081051 -0.000411640 -0.000429143 2 6 -0.000081051 0.000411644 -0.000429141 3 6 0.000208407 0.000147355 0.000221221 4 6 0.000027862 0.000103829 0.000216405 5 6 0.000027860 -0.000103831 0.000216403 6 6 0.000208402 -0.000147354 0.000221218 7 6 0.003401486 -0.002600843 -0.004499153 8 6 0.003401486 0.002600844 -0.004499154 9 1 0.000022965 0.000012958 0.000043086 10 1 0.000000793 -0.000010511 0.000036436 11 1 0.000000793 0.000010511 0.000036436 12 1 0.000022964 -0.000012958 0.000043086 13 1 0.000007649 -0.000089742 0.000217986 14 1 0.000007649 0.000089742 0.000217985 15 1 0.000514514 0.000252963 -0.000739260 16 1 0.000514515 -0.000252963 -0.000739261 17 8 0.000336870 0.000000001 0.002127551 18 8 -0.000875936 -0.000000002 -0.000698048 19 16 -0.007666178 -0.000000005 0.008435347 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435347 RMS 0.001946245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016392790 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694543 -0.738193 -0.671804 2 6 0 0.694543 0.738194 -0.671804 3 6 0 1.849183 1.415582 -0.074875 4 6 0 2.895678 0.727073 0.428247 5 6 0 2.895678 -0.727073 0.428246 6 6 0 1.849183 -1.415582 -0.074876 7 6 0 -0.395833 -1.445478 -1.063211 8 6 0 -0.395833 1.445478 -1.063210 9 1 0 1.830783 2.505695 -0.073501 10 1 0 3.763981 1.230488 0.852283 11 1 0 3.763981 -1.230488 0.852283 12 1 0 1.830783 -2.505695 -0.073503 13 1 0 -1.154319 -1.089964 -1.752679 14 1 0 -1.154319 1.089965 -1.752679 15 1 0 -0.491745 2.507569 -0.871862 16 1 0 -0.491745 -2.507569 -0.871864 17 8 0 -1.374742 -0.000001 1.738301 18 8 0 -3.090268 0.000001 -0.207106 19 16 0 -1.801179 0.000000 0.387479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476387 0.000000 3 C 2.515605 1.465733 0.000000 4 C 2.863933 2.460738 1.349936 0.000000 5 C 2.460738 2.863933 2.437058 1.454146 0.000000 6 C 1.465733 2.515605 2.831164 2.437058 1.349936 7 C 1.357339 2.471950 3.768629 4.216451 3.684371 8 C 2.471950 1.357339 2.453119 3.684371 4.216451 9 H 3.488814 2.184736 1.090269 2.132897 3.440428 10 H 3.952215 3.462174 2.135494 1.089580 2.183072 11 H 3.462174 3.952215 3.395256 2.183072 1.089580 12 H 2.184736 3.488814 3.921321 3.440428 2.132897 13 H 2.170328 2.815802 4.256033 4.945759 4.614174 14 H 2.815802 2.170328 3.455731 4.614174 4.945759 15 H 3.461543 2.139624 2.703251 4.041668 4.860846 16 H 2.139624 3.461543 4.637483 4.860846 4.041668 17 O 3.261208 3.261208 3.960452 4.525634 4.525634 18 O 3.884027 3.884027 5.139994 6.063321 6.063321 19 S 2.809918 2.809918 3.942435 4.752974 4.752974 6 7 8 9 10 6 C 0.000000 7 C 2.453119 0.000000 8 C 3.768629 2.890956 0.000000 9 H 3.921321 4.642102 2.657329 0.000000 10 H 3.395256 5.304145 4.584690 2.494090 0.000000 11 H 2.135494 4.584690 5.304145 4.307365 2.460976 12 H 1.090269 2.657330 4.642102 5.011390 4.307365 13 H 3.455731 1.084923 2.734801 4.965807 6.029925 14 H 4.256033 2.734801 1.084923 3.706044 5.567337 15 H 4.637483 3.958838 1.083444 2.455915 4.766006 16 H 2.703251 1.083444 3.958838 5.582503 5.920891 17 O 3.960452 3.300930 3.300930 4.453822 5.357761 18 O 5.139994 3.175265 3.175264 5.523867 7.043943 19 S 3.942435 2.483729 2.483728 4.436458 5.718492 11 12 13 14 15 11 H 0.000000 12 H 2.494090 0.000000 13 H 5.567337 3.706044 0.000000 14 H 6.029925 4.965807 2.179929 0.000000 15 H 5.920891 5.582503 3.762591 1.795674 0.000000 16 H 4.766006 2.455915 1.795674 3.762591 5.015138 17 O 5.357761 4.453822 3.663817 3.663817 3.725660 18 O 7.043943 5.523867 2.706422 2.706421 3.671801 19 S 5.718492 4.436458 2.487313 2.487313 3.096524 16 17 18 19 16 H 0.000000 17 O 3.725660 0.000000 18 O 3.671802 2.593770 0.000000 19 S 3.096525 1.416534 1.419606 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): 1.9443128 0.6929201 0.6487697 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 336.4837232067 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 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) = 0.146425541487E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 -0.000048818 -0.000396929 -0.000487103 2 6 -0.000048816 0.000396932 -0.000487102 3 6 0.000241467 0.000114019 0.000211619 4 6 0.000040115 0.000096505 0.000263912 5 6 0.000040114 -0.000096508 0.000263910 6 6 0.000241464 -0.000114018 0.000211619 7 6 0.003696455 -0.002621224 -0.004948155 8 6 0.003696455 0.002621229 -0.004948154 9 1 0.000022651 0.000010064 0.000046222 10 1 -0.000001726 -0.000009266 0.000046613 11 1 -0.000001726 0.000009266 0.000046612 12 1 0.000022650 -0.000010063 0.000046222 13 1 0.000020940 -0.000096643 0.000166563 14 1 0.000020940 0.000096642 0.000166563 15 1 0.000577124 0.000255156 -0.000832099 16 1 0.000577125 -0.000255156 -0.000832098 17 8 0.000257641 -0.000000001 0.002440846 18 8 -0.000956125 -0.000000003 -0.000692480 19 16 -0.008397930 0.000000000 0.009316489 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316489 RMS 0.002128469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011100877 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694214 -0.739430 -0.673278 2 6 0 0.694214 0.739430 -0.673278 3 6 0 1.850014 1.415811 -0.074244 4 6 0 2.895719 0.727454 0.428979 5 6 0 2.895719 -0.727454 0.428979 6 6 0 1.850014 -1.415811 -0.074245 7 6 0 -0.385240 -1.452292 -1.076834 8 6 0 -0.385240 1.452292 -1.076833 9 1 0 1.831465 2.505972 -0.072040 10 1 0 3.763915 1.230267 0.853925 11 1 0 3.763915 -1.230267 0.853924 12 1 0 1.831465 -2.505972 -0.072041 13 1 0 -1.155707 -1.091413 -1.749409 14 1 0 -1.155707 1.091414 -1.749408 15 1 0 -0.473038 2.517252 -0.898712 16 1 0 -0.473039 -2.517252 -0.898713 17 8 0 -1.374345 -0.000001 1.743488 18 8 0 -3.092284 0.000001 -0.208464 19 16 0 -1.809859 0.000000 0.397164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478860 0.000000 3 C 2.517892 1.467040 0.000000 4 C 2.865893 2.462060 1.349284 0.000000 5 C 2.462060 2.865893 2.437276 1.454908 0.000000 6 C 1.467040 2.517892 2.831621 2.437276 1.349284 7 C 1.355083 2.476232 3.771944 4.217044 3.682059 8 C 2.476232 1.355083 2.450077 3.682059 4.217044 9 H 3.491055 2.185291 1.090321 2.132318 3.440741 10 H 3.954127 3.463572 2.135168 1.089570 2.183349 11 H 3.463572 3.954127 3.395032 2.183349 1.089570 12 H 2.185291 3.491055 3.921827 3.440741 2.132318 13 H 2.168906 2.816425 4.257546 4.946483 4.614313 14 H 2.816425 2.168906 3.456264 4.614313 4.946483 15 H 3.466883 2.138679 2.699906 4.039142 4.862037 16 H 2.138679 3.466883 4.641691 4.862037 4.039142 17 O 3.265954 3.265954 3.962974 4.526651 4.526651 18 O 3.885920 3.885920 5.142843 6.065616 6.065616 19 S 2.821876 2.821876 3.952393 4.761582 4.761582 6 7 8 9 10 6 C 0.000000 7 C 2.450077 0.000000 8 C 3.771944 2.904584 0.000000 9 H 3.921827 4.646638 2.652100 0.000000 10 H 3.395032 5.304662 4.581769 2.493831 0.000000 11 H 2.135168 4.581769 5.304662 4.307117 2.460534 12 H 1.090321 2.652100 4.646638 5.011944 4.307117 13 H 3.456264 1.084531 2.741607 4.967689 6.030772 14 H 4.257546 2.741607 1.084531 3.706445 5.567701 15 H 4.641691 3.974508 1.083317 2.448316 4.762335 16 H 2.699906 1.083317 3.974508 5.588104 5.921774 17 O 3.962974 3.322905 3.322905 4.455700 5.357854 18 O 5.142844 3.192382 3.192381 5.526464 7.046253 19 S 3.952393 2.512242 2.512242 4.445143 5.726180 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567701 3.706445 0.000000 14 H 6.030772 4.967690 2.182826 0.000000 15 H 5.921774 5.588104 3.769905 1.795198 0.000000 16 H 4.762335 2.448316 1.795198 3.769905 5.034504 17 O 5.357854 4.455700 3.665966 3.665967 3.759007 18 O 7.046253 5.526465 2.704815 2.704815 3.697762 19 S 5.726180 4.445143 2.495370 2.495370 3.130965 16 17 18 19 16 H 0.000000 17 O 3.759007 0.000000 18 O 3.697763 2.600274 0.000000 19 S 3.130965 1.415012 1.418238 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): 1.9295486 0.6906409 0.6473376 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 336.1680155439 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 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) = 0.495315835963E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 0.000016784 -0.000350003 -0.000532927 2 6 0.000016784 0.000350006 -0.000532926 3 6 0.000255193 0.000074765 0.000185914 4 6 0.000053363 0.000078850 0.000305947 5 6 0.000053362 -0.000078852 0.000305945 6 6 0.000255191 -0.000074765 0.000185913 7 6 0.003762022 -0.002451845 -0.005135717 8 6 0.003762022 0.002451849 -0.005135718 9 1 0.000021154 0.000006571 0.000046272 10 1 -0.000004495 -0.000007577 0.000055038 11 1 -0.000004495 0.000007577 0.000055038 12 1 0.000021154 -0.000006571 0.000046271 13 1 0.000042354 -0.000097592 0.000107450 14 1 0.000042354 0.000097592 0.000107450 15 1 0.000601904 0.000234663 -0.000875628 16 1 0.000601904 -0.000234663 -0.000875628 17 8 0.000121513 0.000000000 0.002631473 18 8 -0.000979471 -0.000000001 -0.000618465 19 16 -0.008638597 -0.000000005 0.009674297 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674297 RMS 0.002189422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008588794 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694183 -0.740442 -0.674836 2 6 0 0.694183 0.740442 -0.674835 3 6 0 1.850829 1.415942 -0.073714 4 6 0 2.895810 0.727751 0.429823 5 6 0 2.895810 -0.727751 0.429822 6 6 0 1.850829 -1.415942 -0.073714 7 6 0 -0.374853 -1.458458 -1.090675 8 6 0 -0.374853 1.458459 -1.090674 9 1 0 1.832098 2.506141 -0.070609 10 1 0 3.763753 1.230092 0.855804 11 1 0 3.763753 -1.230093 0.855803 12 1 0 1.832098 -2.506141 -0.070610 13 1 0 -1.155935 -1.093031 -1.747758 14 1 0 -1.155935 1.093032 -1.747757 15 1 0 -0.454101 2.526172 -0.926292 16 1 0 -0.454101 -2.526172 -0.926294 17 8 0 -1.374268 -0.000001 1.748937 18 8 0 -3.094296 0.000001 -0.209616 19 16 0 -1.818555 0.000000 0.406969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480885 0.000000 3 C 2.519756 1.468154 0.000000 4 C 2.867581 2.463248 1.348756 0.000000 5 C 2.463248 2.867581 2.437407 1.455501 0.000000 6 C 1.468154 2.519756 2.831884 2.437407 1.348756 7 C 1.353258 2.480106 3.774923 4.217660 3.680092 8 C 2.480106 1.353258 2.447381 3.680092 4.217660 9 H 3.492885 2.185779 1.090364 2.131804 3.440926 10 H 3.955771 3.464805 2.134906 1.089556 2.183560 11 H 3.464805 3.955771 3.394817 2.183560 1.089556 12 H 2.185779 3.492885 3.922129 3.440926 2.131804 13 H 2.167583 2.817042 4.258873 4.947094 4.614317 14 H 2.817042 2.167583 3.456490 4.614317 4.947094 15 H 3.471679 2.137900 2.696702 4.036740 4.863020 16 H 2.137900 3.471679 4.645412 4.863020 4.036740 17 O 3.271302 3.271302 3.965879 4.528051 4.528051 18 O 3.888092 3.888091 5.145640 6.067937 6.067937 19 S 2.834150 2.834150 3.962363 4.770259 4.770259 6 7 8 9 10 6 C 0.000000 7 C 2.447381 0.000000 8 C 3.774923 2.916917 0.000000 9 H 3.922129 4.650722 2.647415 0.000000 10 H 3.394817 5.305199 4.579191 2.493558 0.000000 11 H 2.134906 4.579191 5.305199 4.306852 2.460185 12 H 1.090364 2.647415 4.650722 5.012282 4.306852 13 H 3.456490 1.084151 2.748081 4.969428 6.031481 14 H 4.258873 2.748081 1.084151 3.706487 5.567822 15 H 4.645412 3.988807 1.083196 2.441168 4.758779 16 H 2.696702 1.083196 3.988807 5.593127 5.922472 17 O 3.965879 3.345045 3.345045 4.457833 5.358178 18 O 5.145641 3.209165 3.209164 5.528961 7.048480 19 S 3.962363 2.540534 2.540534 4.453772 5.733824 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567822 3.706487 0.000000 14 H 6.031481 4.969428 2.186063 0.000000 15 H 5.922472 5.593127 3.777037 1.794788 0.000000 16 H 4.758779 2.441168 1.794788 3.777037 5.052344 17 O 5.358178 4.457832 3.670049 3.670049 3.792771 18 O 7.048480 5.528962 2.705151 2.705150 3.723680 19 S 5.733824 4.453772 2.505320 2.505320 3.165575 16 17 18 19 16 H 0.000000 17 O 3.792770 0.000000 18 O 3.723681 2.606612 0.000000 19 S 3.165575 1.413602 1.416930 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): 1.9150485 0.6882775 0.6459319 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 335.8524274538 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 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) = -0.479166789034E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000099219 -0.000293396 -0.000579180 2 6 0.000099221 0.000293398 -0.000579180 3 6 0.000259103 0.000038624 0.000154627 4 6 0.000063091 0.000059833 0.000342566 5 6 0.000063090 -0.000059835 0.000342565 6 6 0.000259101 -0.000038624 0.000154626 7 6 0.003681708 -0.002169404 -0.005139785 8 6 0.003681709 0.002169409 -0.005139785 9 1 0.000019190 0.000003312 0.000044248 10 1 -0.000007252 -0.000005830 0.000061896 11 1 -0.000007252 0.000005830 0.000061895 12 1 0.000019189 -0.000003312 0.000044247 13 1 0.000065087 -0.000090650 0.000048737 14 1 0.000065087 0.000090649 0.000048737 15 1 0.000596302 0.000200475 -0.000879635 16 1 0.000596303 -0.000200475 -0.000879635 17 8 -0.000053050 -0.000000001 0.002730614 18 8 -0.000965935 -0.000000002 -0.000498132 19 16 -0.008533912 -0.000000002 0.009660573 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660573 RMS 0.002167668 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= -0.0001847821 Current lowest Hessian eigenvalue = 0.0000547223 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309175 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46559 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694463 -0.741266 -0.676546 2 6 0 0.694463 0.741267 -0.676546 3 6 0 1.851644 1.415993 -0.073272 4 6 0 2.895936 0.727982 0.430790 5 6 0 2.895936 -0.727982 0.430790 6 6 0 1.851644 -1.415993 -0.073272 7 6 0 -0.364639 -1.463925 -1.104741 8 6 0 -0.364639 1.463926 -1.104740 9 1 0 1.832689 2.506220 -0.069220 10 1 0 3.763492 1.229960 0.857939 11 1 0 3.763492 -1.229961 0.857939 12 1 0 1.832689 -2.506220 -0.069221 13 1 0 -1.155084 -1.094569 -1.747683 14 1 0 -1.155084 1.094570 -1.747683 15 1 0 -0.435206 2.534184 -0.954336 16 1 0 -0.435206 -2.534184 -0.954338 17 8 0 -1.374577 -0.000001 1.754663 18 8 0 -3.096308 0.000001 -0.210518 19 16 0 -1.827243 0.000000 0.416880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482533 0.000000 3 C 2.521265 1.469103 0.000000 4 C 2.869036 2.464316 1.348326 0.000000 5 C 2.464316 2.869036 2.437468 1.455964 0.000000 6 C 1.469103 2.521265 2.831986 2.437468 1.348326 7 C 1.351771 2.483530 3.777535 4.218254 3.678426 8 C 2.483530 1.351771 2.445023 3.678426 4.218253 9 H 3.494363 2.186198 1.090399 2.131346 3.441012 10 H 3.957186 3.465892 2.134695 1.089538 2.183723 11 H 3.465892 3.957186 3.394611 2.183723 1.089538 12 H 2.186198 3.494363 3.922261 3.441012 2.131346 13 H 2.166329 2.817526 4.259928 4.947545 4.614206 14 H 2.817526 2.166329 3.456498 4.614206 4.947545 15 H 3.475902 2.137258 2.693754 4.034532 4.863827 16 H 2.137258 3.475902 4.648640 4.863827 4.034532 17 O 3.277374 3.277374 3.969243 4.529888 4.529888 18 O 3.890579 3.890579 5.148407 6.070273 6.070274 19 S 2.846763 2.846763 3.972341 4.778971 4.778971 6 7 8 9 10 6 C 0.000000 7 C 2.445023 0.000000 8 C 3.777535 2.927851 0.000000 9 H 3.922261 4.654311 2.643281 0.000000 10 H 3.394611 5.305714 4.576933 2.493283 0.000000 11 H 2.134695 4.576933 5.305714 4.306584 2.459921 12 H 1.090399 2.643281 4.654311 5.012440 4.306584 13 H 3.456498 1.083790 2.753920 4.970886 6.032006 14 H 4.259928 2.753920 1.083790 3.706316 5.567763 15 H 4.648640 4.001560 1.083076 2.434658 4.755461 16 H 2.693754 1.083076 4.001560 5.597540 5.923022 17 O 3.969243 3.367379 3.367379 4.460297 5.358794 18 O 5.148408 3.225636 3.225635 5.531375 7.050621 19 S 3.972341 2.568583 2.568582 4.462346 5.741398 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567763 3.706316 0.000000 14 H 6.032006 4.970886 2.189139 0.000000 15 H 5.923022 5.597540 3.783580 1.794467 0.000000 16 H 4.755461 2.434659 1.794467 3.783580 5.068368 17 O 5.358794 4.460297 3.675961 3.675961 3.826643 18 O 7.050621 5.531376 2.707270 2.707269 3.749242 19 S 5.741398 4.462346 2.516985 2.516985 3.200015 16 17 18 19 16 H 0.000000 17 O 3.826642 0.000000 18 O 3.749243 2.612718 0.000000 19 S 3.200015 1.412292 1.415682 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): 1.9008168 0.6858284 0.6445544 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 335.5376157416 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 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) = -0.142865152230E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 0.000189942 -0.000238210 -0.000630998 2 6 0.000189943 0.000238212 -0.000630997 3 6 0.000258534 0.000010467 0.000122304 4 6 0.000067244 0.000043136 0.000374340 5 6 0.000067243 -0.000043138 0.000374339 6 6 0.000258533 -0.000010467 0.000122303 7 6 0.003509119 -0.001828718 -0.005015299 8 6 0.003509119 0.001828722 -0.005015300 9 1 0.000017161 0.000000724 0.000040941 10 1 -0.000009954 -0.000004272 0.000067561 11 1 -0.000009955 0.000004272 0.000067561 12 1 0.000017161 -0.000000724 0.000040941 13 1 0.000085807 -0.000076598 -0.000005239 14 1 0.000085808 0.000076598 -0.000005239 15 1 0.000567778 0.000159878 -0.000853511 16 1 0.000567778 -0.000159877 -0.000853511 17 8 -0.000250271 0.000000000 0.002762763 18 8 -0.000930149 -0.000000001 -0.000349385 19 16 -0.008190840 -0.000000004 0.009386427 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386427 RMS 0.002090630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533136 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70986 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695079 -0.741933 -0.678483 2 6 0 0.695079 0.741934 -0.678482 3 6 0 1.852477 1.415983 -0.072912 4 6 0 2.896082 0.728162 0.431897 5 6 0 2.896082 -0.728163 0.431897 6 6 0 1.852477 -1.415983 -0.072913 7 6 0 -0.354583 -1.468647 -1.119032 8 6 0 -0.354583 1.468647 -1.119031 9 1 0 1.833250 2.506229 -0.067884 10 1 0 3.763121 1.229864 0.860364 11 1 0 3.763121 -1.229865 0.860364 12 1 0 1.833250 -2.506229 -0.067885 13 1 0 -1.153214 -1.095801 -1.749149 14 1 0 -1.153214 1.095802 -1.749148 15 1 0 -0.416619 2.541180 -0.982584 16 1 0 -0.416619 -2.541179 -0.982585 17 8 0 -1.375346 -0.000001 1.760688 18 8 0 -3.098328 0.000001 -0.211124 19 16 0 -1.835896 0.000000 0.426885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483867 0.000000 3 C 2.522476 1.469907 0.000000 4 C 2.870285 2.465268 1.347977 0.000000 5 C 2.465268 2.870285 2.437479 1.456325 0.000000 6 C 1.469907 2.522476 2.831966 2.437479 1.347977 7 C 1.350551 2.486472 3.779758 4.218789 3.677027 8 C 2.486472 1.350551 2.443001 3.677026 4.218789 9 H 3.495543 2.186550 1.090427 2.130942 3.441029 10 H 3.958398 3.466844 2.134527 1.089516 2.183852 11 H 3.466844 3.958398 3.394418 2.183852 1.089516 12 H 2.186550 3.495543 3.922262 3.441029 2.130942 13 H 2.165118 2.817762 4.260634 4.947788 4.613991 14 H 2.817762 2.165118 3.456365 4.613991 4.947788 15 H 3.479538 2.136736 2.691165 4.032590 4.864499 16 H 2.136736 3.479538 4.651391 4.864499 4.032590 17 O 3.284308 3.284308 3.973152 4.532219 4.532219 18 O 3.893434 3.893434 5.151172 6.072614 6.072615 19 S 2.859745 2.859745 3.982323 4.787678 4.787678 6 7 8 9 10 6 C 0.000000 7 C 2.443001 0.000000 8 C 3.779758 2.937294 0.000000 9 H 3.922262 4.657377 2.639716 0.000000 10 H 3.394418 5.306172 4.574988 2.493021 0.000000 11 H 2.134527 4.574988 5.306172 4.306326 2.459729 12 H 1.090427 2.639716 4.657377 5.012457 4.306326 13 H 3.456365 1.083454 2.758850 4.971945 6.032299 14 H 4.260634 2.758850 1.083454 3.706065 5.567574 15 H 4.651391 4.012627 1.082956 2.428952 4.752498 16 H 2.691165 1.082956 4.012627 5.601332 5.923467 17 O 3.973152 3.389936 3.389936 4.463177 5.359757 18 O 5.151173 3.241814 3.241813 5.533729 7.052669 19 S 3.982323 2.596357 2.596357 4.470862 5.748866 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567574 3.706065 0.000000 14 H 6.032299 4.971945 2.191603 0.000000 15 H 5.923467 5.601332 3.789172 1.794244 0.000000 16 H 4.752498 2.428952 1.794244 3.789172 5.082359 17 O 5.359757 4.463177 3.683623 3.683623 3.860350 18 O 7.052669 5.533730 2.711046 2.711046 3.774162 19 S 5.748866 4.470862 2.530209 2.530209 3.233967 16 17 18 19 16 H 0.000000 17 O 3.860349 0.000000 18 O 3.774164 2.618532 0.000000 19 S 3.233967 1.411076 1.414493 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): 1.8868501 0.6832919 0.6432059 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 335.2239066291 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 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) = -0.233334890009E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-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 0.000283402 -0.000189294 -0.000688955 2 6 0.000283403 0.000189296 -0.000688955 3 6 0.000256519 -0.000007932 0.000090212 4 6 0.000065097 0.000029943 0.000401993 5 6 0.000065097 -0.000029944 0.000401992 6 6 0.000256518 0.000007932 0.000090212 7 6 0.003280185 -0.001469209 -0.004801645 8 6 0.003280185 0.001469213 -0.004801645 9 1 0.000015336 -0.000001040 0.000036855 10 1 -0.000012675 -0.000003035 0.000072424 11 1 -0.000012675 0.000003035 0.000072424 12 1 0.000015335 0.000001040 0.000036854 13 1 0.000102879 -0.000057375 -0.000052243 14 1 0.000102879 0.000057374 -0.000052243 15 1 0.000523326 0.000118397 -0.000805724 16 1 0.000523326 -0.000118396 -0.000805724 17 8 -0.000456939 -0.000000001 0.002746709 18 8 -0.000882573 -0.000000002 -0.000186471 19 16 -0.007688624 -0.000000002 0.008933930 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933930 RMS 0.001978079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031401 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95414 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696067 -0.742469 -0.680721 2 6 0 0.696067 0.742469 -0.680720 3 6 0 1.853344 1.415933 -0.072636 4 6 0 2.896231 0.728304 0.433163 5 6 0 2.896231 -0.728305 0.433163 6 6 0 1.853344 -1.415933 -0.072637 7 6 0 -0.344680 -1.472588 -1.133538 8 6 0 -0.344680 1.472589 -1.133537 9 1 0 1.833793 2.506189 -0.066614 10 1 0 3.762623 1.229797 0.863124 11 1 0 3.762622 -1.229797 0.863123 12 1 0 1.833793 -2.506189 -0.066615 13 1 0 -1.150375 -1.096532 -1.752120 14 1 0 -1.150375 1.096533 -1.752119 15 1 0 -0.398589 2.547087 -1.010782 16 1 0 -0.398589 -2.547087 -1.010783 17 8 0 -1.376649 -0.000001 1.767036 18 8 0 -3.100366 0.000001 -0.211386 19 16 0 -1.844480 0.000000 0.436963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 2.523441 1.470582 0.000000 4 C 2.871347 2.466102 1.347694 0.000000 5 C 2.466102 2.871347 2.437458 1.456609 0.000000 6 C 1.470582 2.523441 2.831866 2.437458 1.347694 7 C 1.349545 2.488910 3.781584 4.219240 3.675869 8 C 2.488910 1.349545 2.441318 3.675869 4.219240 9 H 3.496474 2.186838 1.090448 2.130593 3.441003 10 H 3.959426 3.467666 2.134394 1.089493 2.183956 11 H 3.467666 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496474 3.922176 3.441003 2.130593 13 H 2.163932 2.817653 4.260924 4.947778 4.613683 14 H 2.817653 2.163932 3.456155 4.613683 4.947778 15 H 3.482584 2.136319 2.689020 4.030978 4.865080 16 H 2.136319 3.482584 4.653692 4.865080 4.030978 17 O 3.292252 3.292252 3.977703 4.535101 4.535101 18 O 3.896721 3.896721 5.153965 6.074951 6.074952 19 S 2.873127 2.873127 3.992301 4.796330 4.796330 6 7 8 9 10 6 C 0.000000 7 C 2.441318 0.000000 8 C 3.781584 2.945177 0.000000 9 H 3.922176 4.659908 2.636741 0.000000 10 H 3.394242 5.306551 4.573351 2.492784 0.000000 11 H 2.134394 4.573351 5.306551 4.306087 2.459594 12 H 1.090448 2.636741 4.659908 5.012379 4.306087 13 H 3.456155 1.083146 2.762638 4.972503 6.032317 14 H 4.260924 2.762638 1.083146 3.705849 5.567297 15 H 4.653692 4.021911 1.082831 2.424182 4.749996 16 H 2.689020 1.082831 4.021911 5.604515 5.923855 17 O 3.977702 3.412741 3.412741 4.466565 5.361116 18 O 5.153966 3.257711 3.257710 5.536051 7.054614 19 S 3.992301 2.623812 2.623812 4.479316 5.756181 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567297 3.705849 0.000000 14 H 6.032317 4.972503 2.193065 0.000000 15 H 5.923855 5.604515 3.793511 1.794121 0.000000 16 H 4.749996 2.424182 1.794121 3.793511 5.094174 17 O 5.361116 4.466564 3.692971 3.692971 3.893653 18 O 7.054614 5.536052 2.716378 2.716377 3.798194 19 S 5.756181 4.479316 2.544847 2.544847 3.267143 16 17 18 19 16 H 0.000000 17 O 3.893652 0.000000 18 O 3.798195 2.623996 0.000000 19 S 3.267143 1.409951 1.413366 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): 1.8731405 0.6806672 0.6418860 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 334.9114031353 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 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) = -0.318138590444E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-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 0.000374915 -0.000148238 -0.000750782 2 6 0.000374915 0.000148240 -0.000750782 3 6 0.000254794 -0.000016992 0.000057938 4 6 0.000056704 0.000020291 0.000426231 5 6 0.000056704 -0.000020292 0.000426231 6 6 0.000254793 0.000016992 0.000057937 7 6 0.003020113 -0.001119303 -0.004528046 8 6 0.003020114 0.001119307 -0.004528047 9 1 0.000013886 -0.000001999 0.000032205 10 1 -0.000015510 -0.000002158 0.000076788 11 1 -0.000015510 0.000002158 0.000076788 12 1 0.000013886 0.000001999 0.000032205 13 1 0.000115657 -0.000035429 -0.000091111 14 1 0.000115657 0.000035429 -0.000091111 15 1 0.000469211 0.000079948 -0.000743664 16 1 0.000469212 -0.000079947 -0.000743664 17 8 -0.000662139 0.000000000 0.002696528 18 8 -0.000830418 -0.000000001 -0.000020649 19 16 -0.007086984 -0.000000004 0.008365006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365006 RMS 0.001844539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661132 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19840 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697461 -0.742893 -0.683335 2 6 0 0.697461 0.742894 -0.683334 3 6 0 1.854264 1.415866 -0.072456 4 6 0 2.896361 0.728417 0.434611 5 6 0 2.896361 -0.728418 0.434611 6 6 0 1.854264 -1.415866 -0.072457 7 6 0 -0.334936 -1.475730 -1.148232 8 6 0 -0.334936 1.475731 -1.148231 9 1 0 1.834337 2.506123 -0.065433 10 1 0 3.761969 1.229749 0.866276 11 1 0 3.761969 -1.229749 0.866275 12 1 0 1.834337 -2.506123 -0.065435 13 1 0 -1.146618 -1.096608 -1.756548 14 1 0 -1.146618 1.096609 -1.756547 15 1 0 -0.381338 2.551875 -1.038686 16 1 0 -0.381338 -2.551874 -1.038688 17 8 0 -1.378562 -0.000001 1.773731 18 8 0 -3.102434 0.000001 -0.211257 19 16 0 -1.852956 0.000000 0.447086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485787 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872232 2.466814 1.347468 0.000000 5 C 2.466814 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524204 2.831732 2.437424 1.347468 7 C 1.348712 2.490837 3.783017 4.219590 3.674935 8 C 2.490837 1.348712 2.439974 3.674935 4.219590 9 H 3.497199 2.187068 1.090462 2.130300 3.440958 10 H 3.960279 3.468360 2.134290 1.089470 2.184039 11 H 3.468360 3.960279 3.394088 2.184039 1.089470 12 H 2.187068 3.497199 3.922046 3.440958 2.130300 13 H 2.162760 2.817123 4.260749 4.947481 4.613287 14 H 2.817123 2.162760 3.455919 4.613287 4.947481 15 H 3.485051 2.136000 2.687383 4.029753 4.865617 16 H 2.136000 3.485051 4.655586 4.865617 4.029753 17 O 3.301353 3.301353 3.982995 4.538590 4.538590 18 O 3.900507 3.900506 5.156820 6.077275 6.077275 19 S 2.886931 2.886931 4.002260 4.804869 4.804869 6 7 8 9 10 6 C 0.000000 7 C 2.439974 0.000000 8 C 3.783017 2.951461 0.000000 9 H 3.922046 4.661905 2.634370 0.000000 10 H 3.394088 5.306834 4.572021 2.492584 0.000000 11 H 2.134290 4.572021 5.306834 4.305878 2.459498 12 H 1.090462 2.634370 4.661905 5.012247 4.305878 13 H 3.455919 1.082871 2.765105 4.972488 6.032028 14 H 4.260749 2.765105 1.082871 3.705764 5.566969 15 H 4.655586 4.029362 1.082700 2.420440 4.748040 16 H 2.687384 1.082700 4.029362 5.607119 5.924233 17 O 3.982994 3.435812 3.435812 4.470560 5.362911 18 O 5.156820 3.273339 3.273338 5.538377 7.056442 19 S 4.002260 2.650888 2.650888 4.487702 5.763279 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566969 3.705764 0.000000 14 H 6.032028 4.972488 2.193217 0.000000 15 H 5.924233 5.607119 3.796368 1.794095 0.000000 16 H 4.748040 2.420440 1.794095 3.796368 5.103749 17 O 5.362910 4.470559 3.703946 3.703946 3.926349 18 O 7.056442 5.538378 2.723176 2.723176 3.821134 19 S 5.763279 4.487702 2.560755 2.560755 3.299279 16 17 18 19 16 H 0.000000 17 O 3.926348 0.000000 18 O 3.821135 2.629052 0.000000 19 S 3.299280 1.408914 1.412306 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): 1.8596774 0.6779552 0.6405940 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 334.6000661034 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 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) = -0.396675536649E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 0.000459987 -0.000114974 -0.000812619 2 6 0.000459988 0.000114976 -0.000812619 3 6 0.000254295 -0.000018510 0.000024468 4 6 0.000042588 0.000013780 0.000447581 5 6 0.000042588 -0.000013781 0.000447580 6 6 0.000254294 0.000018509 0.000024468 7 6 0.002747367 -0.000799386 -0.004216828 8 6 0.002747367 0.000799390 -0.004216828 9 1 0.000012954 -0.000002306 0.000027003 10 1 -0.000018539 -0.000001619 0.000080824 11 1 -0.000018539 0.000001619 0.000080824 12 1 0.000012954 0.000002306 0.000027003 13 1 0.000124038 -0.000013206 -0.000121381 14 1 0.000124038 0.000013206 -0.000121381 15 1 0.000410865 0.000046999 -0.000673660 16 1 0.000410865 -0.000046998 -0.000673660 17 8 -0.000857028 -0.000000001 0.002622505 18 8 -0.000778216 -0.000000002 0.000139381 19 16 -0.006431864 -0.000000002 0.007727338 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727338 RMS 0.001700810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332624 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44266 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699296 -0.743226 -0.686392 2 6 0 0.699296 0.743227 -0.686392 3 6 0 1.855256 1.415800 -0.072393 4 6 0 2.896449 0.728509 0.436265 5 6 0 2.896449 -0.728510 0.436265 6 6 0 1.855256 -1.415800 -0.072393 7 6 0 -0.325361 -1.478077 -1.163074 8 6 0 -0.325361 1.478078 -1.163073 9 1 0 1.834907 2.506051 -0.064382 10 1 0 3.761126 1.229712 0.869883 11 1 0 3.761126 -1.229713 0.869882 12 1 0 1.834907 -2.506051 -0.064383 13 1 0 -1.142003 -1.095928 -1.762362 14 1 0 -1.142003 1.095929 -1.762361 15 1 0 -0.365046 2.555555 -1.066066 16 1 0 -0.365046 -2.555554 -1.066068 17 8 0 -1.381159 -0.000001 1.780794 18 8 0 -3.104545 0.000001 -0.210695 19 16 0 -1.861276 0.000000 0.457217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486453 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872951 2.467399 1.347289 0.000000 5 C 2.467399 2.872951 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347289 7 C 1.348019 2.492256 3.784073 4.219831 3.674208 8 C 2.492256 1.348019 2.438966 3.674208 4.219831 9 H 3.497758 2.187248 1.090470 2.130064 3.440916 10 H 3.960969 3.468928 2.134210 1.089447 2.184107 11 H 3.468928 3.960969 3.393960 2.184107 1.089447 12 H 2.187248 3.497758 3.921912 3.440916 2.130064 13 H 2.161595 2.816130 4.260087 4.946881 4.612814 14 H 2.816130 2.161595 3.455701 4.612814 4.946881 15 H 3.486966 2.135769 2.686292 4.028951 4.866151 16 H 2.135769 3.486966 4.657122 4.866151 4.028951 17 O 3.311750 3.311750 3.989132 4.542732 4.542732 18 O 3.904854 3.904854 5.159771 6.079574 6.079574 19 S 2.901165 2.901165 4.012180 4.813223 4.813223 6 7 8 9 10 6 C 0.000000 7 C 2.438966 0.000000 8 C 3.784073 2.956156 0.000000 9 H 3.921912 4.663385 2.632605 0.000000 10 H 3.393960 5.307016 4.570993 2.492431 0.000000 11 H 2.134210 4.570993 5.307016 4.305705 2.459425 12 H 1.090470 2.632605 4.663385 5.012101 4.305705 13 H 3.455701 1.082630 2.766145 4.971859 6.031417 14 H 4.260087 2.766145 1.082630 3.705883 5.566622 15 H 4.657122 4.034994 1.082562 2.417770 4.746688 16 H 2.686292 1.082562 4.034994 5.609190 5.924647 17 O 3.989132 3.459159 3.459159 4.475271 5.365169 18 O 5.159772 3.288709 3.288708 5.540747 7.058135 19 S 4.012180 2.677515 2.677515 4.496012 5.770086 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566622 3.705883 0.000000 14 H 6.031417 4.971859 2.191858 0.000000 15 H 5.924647 5.609190 3.797607 1.794156 0.000000 16 H 4.746688 2.417770 1.794156 3.797607 5.111109 17 O 5.365169 4.475270 3.716478 3.716478 3.958278 18 O 7.058136 5.540748 2.731355 2.731355 3.842834 19 S 5.770086 4.496012 2.577778 2.577778 3.330158 16 17 18 19 16 H 0.000000 17 O 3.958277 0.000000 18 O 3.842835 2.633645 0.000000 19 S 3.330159 1.407967 1.411320 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): 1.8464475 0.6751593 0.6393284 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 334.2897778045 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 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) = -0.468775958052E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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 0.000534505 -0.000088712 -0.000869920 2 6 0.000534505 0.000088713 -0.000869920 3 6 0.000255309 -0.000014962 -0.000011191 4 6 0.000023686 0.000009713 0.000466316 5 6 0.000023685 -0.000009714 0.000466316 6 6 0.000255309 0.000014962 -0.000011192 7 6 0.002475715 -0.000523229 -0.003885669 8 6 0.002475716 0.000523232 -0.003885669 9 1 0.000012644 -0.000002145 0.000021164 10 1 -0.000021788 -0.000001359 0.000084562 11 1 -0.000021788 0.000001359 0.000084562 12 1 0.000012644 0.000002145 0.000021164 13 1 0.000128253 0.000007108 -0.000143100 14 1 0.000128253 -0.000007107 -0.000143100 15 1 0.000352769 0.000020782 -0.000600871 16 1 0.000352769 -0.000020781 -0.000600871 17 8 -0.001034545 0.000000000 0.002532226 18 8 -0.000728730 0.000000000 0.000286849 19 16 -0.005758912 -0.000000004 0.007058344 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058344 RMS 0.001554924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995855 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68691 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701593 -0.743484 -0.689951 2 6 0 0.701593 0.743484 -0.689950 3 6 0 1.856338 1.415752 -0.072477 4 6 0 2.896470 0.728586 0.438151 5 6 0 2.896470 -0.728586 0.438151 6 6 0 1.856338 -1.415752 -0.072478 7 6 0 -0.315972 -1.479663 -1.178005 8 6 0 -0.315972 1.479664 -1.178004 9 1 0 1.835535 2.505987 -0.063521 10 1 0 3.760053 1.229680 0.874014 11 1 0 3.760053 -1.229681 0.874013 12 1 0 1.835535 -2.505987 -0.063523 13 1 0 -1.136609 -1.094458 -1.769456 14 1 0 -1.136609 1.094459 -1.769455 15 1 0 -0.349839 2.558185 -1.092714 16 1 0 -0.349839 -2.558185 -1.092715 17 8 0 -1.384507 -0.000001 1.788242 18 8 0 -3.106714 0.000001 -0.209660 19 16 0 -1.869388 0.000000 0.467312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873515 2.467858 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 C 1.347440 2.493194 3.784779 4.219965 3.673671 8 C 2.493194 1.347440 2.438279 3.673671 4.219965 9 H 3.498185 2.187386 1.090471 2.129886 3.440890 10 H 3.961507 3.469373 2.134150 1.089425 2.184161 11 H 3.469373 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921804 3.440890 2.129886 13 H 2.160440 2.814667 4.258946 4.945983 4.612279 14 H 2.814667 2.160440 3.455531 4.612279 4.945983 15 H 3.488373 2.135619 2.685750 4.028586 4.866717 16 H 2.135619 3.488373 4.658356 4.866717 4.028586 17 O 3.323555 3.323555 3.996212 4.547565 4.547565 18 O 3.909814 3.909814 5.162853 6.081835 6.081835 19 S 2.915813 2.915813 4.022034 4.821317 4.821316 6 7 8 9 10 6 C 0.000000 7 C 2.438279 0.000000 8 C 3.784779 2.959327 0.000000 9 H 3.921804 4.664382 2.631424 0.000000 10 H 3.393860 5.307099 4.570257 2.492328 0.000000 11 H 2.134150 4.570257 5.307099 4.305572 2.459360 12 H 1.090471 2.631424 4.664382 5.011974 4.305572 13 H 3.455531 1.082425 2.765748 4.970619 6.030493 14 H 4.258946 2.765748 1.082425 3.706247 5.566283 15 H 4.658355 4.038891 1.082419 2.416159 4.745962 16 H 2.685751 1.082419 4.038891 5.610788 5.925129 17 O 3.996212 3.482785 3.482785 4.480812 5.367907 18 O 5.162854 3.303837 3.303837 5.543208 7.059671 19 S 4.022034 2.703622 2.703622 4.504244 5.776515 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566283 3.706247 0.000000 14 H 6.030493 4.970620 2.188916 0.000000 15 H 5.925129 5.610788 3.797208 1.794291 0.000000 16 H 4.745962 2.416159 1.794291 3.797208 5.116370 17 O 5.367907 4.480812 3.730483 3.730483 3.989331 18 O 7.059671 5.543209 2.740824 2.740823 3.863218 19 S 5.776515 4.504244 2.595752 2.595752 3.359616 16 17 18 19 16 H 0.000000 17 O 3.989330 0.000000 18 O 3.863219 2.637728 0.000000 19 S 3.359616 1.407113 1.410413 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): 1.8334349 0.6722866 0.6380871 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 333.9803562179 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 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) = -0.534574809308E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 0.000595029 -0.000068328 -0.000918356 2 6 0.000595030 0.000068329 -0.000918356 3 6 0.000257690 -0.000008926 -0.000049423 4 6 0.000001192 0.000007436 0.000482348 5 6 0.000001192 -0.000007437 0.000482347 6 6 0.000257690 0.000008926 -0.000049422 7 6 0.002215359 -0.000298648 -0.003548733 8 6 0.002215360 0.000298651 -0.003548733 9 1 0.000013015 -0.000001713 0.000014618 10 1 -0.000025222 -0.000001300 0.000087895 11 1 -0.000025222 0.000001300 0.000087895 12 1 0.000013015 0.000001713 0.000014618 13 1 0.000128828 0.000023802 -0.000156748 14 1 0.000128828 -0.000023802 -0.000156748 15 1 0.000298324 0.000001503 -0.000529303 16 1 0.000298324 -0.000001502 -0.000529303 17 8 -0.001189416 -0.000000001 0.002431143 18 8 -0.000683238 -0.000000002 0.000416807 19 16 -0.005095778 -0.000000001 0.006387457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387457 RMS 0.001412725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632878 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93116 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704357 -0.743679 -0.694048 2 6 0 0.704357 0.743680 -0.694048 3 6 0 1.857531 1.415730 -0.072749 4 6 0 2.896396 0.728652 0.440293 5 6 0 2.896396 -0.728652 0.440293 6 6 0 1.857531 -1.415730 -0.072750 7 6 0 -0.306778 -1.480554 -1.192954 8 6 0 -0.306778 1.480555 -1.192953 9 1 0 1.836266 2.505944 -0.062933 10 1 0 3.758709 1.229647 0.878727 11 1 0 3.758709 -1.229648 0.878726 12 1 0 1.836266 -2.505944 -0.062934 13 1 0 -1.130530 -1.092235 -1.777688 14 1 0 -1.130530 1.092236 -1.777687 15 1 0 -0.335772 2.559869 -1.118451 16 1 0 -0.335772 -2.559869 -1.118453 17 8 0 -1.388660 -0.000001 1.796083 18 8 0 -3.108952 0.000001 -0.208124 19 16 0 -1.877238 0.000000 0.477323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873939 2.468196 1.347045 0.000000 5 C 2.468196 2.873939 2.437382 1.457304 0.000000 6 C 1.472235 2.525643 2.831461 2.437382 1.347045 7 C 1.346954 2.493696 3.785176 4.220002 3.673306 8 C 2.493696 1.346954 2.437887 3.673306 4.220002 9 H 3.498511 2.187488 1.090466 2.129761 3.440890 10 H 3.961907 3.469705 2.134107 1.089405 2.184203 11 H 3.469705 3.961907 3.393790 2.184203 1.089405 12 H 2.187488 3.498511 3.921745 3.440890 2.129761 13 H 2.159299 2.812768 4.257372 4.944816 4.611699 14 H 2.812768 2.159299 3.455426 4.611699 4.944816 15 H 3.489330 2.135540 2.685726 4.028642 4.867337 16 H 2.135540 3.489330 4.659342 4.867337 4.028642 17 O 3.336844 3.336845 4.004320 4.553110 4.553110 18 O 3.915419 3.915418 5.166098 6.084043 6.084043 19 S 2.930836 2.930836 4.031795 4.829067 4.829067 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785176 2.961110 0.000000 9 H 3.921745 4.664950 2.630781 0.000000 10 H 3.393790 5.307093 4.569792 2.492277 0.000000 11 H 2.134107 4.569792 5.307093 4.305480 2.459294 12 H 1.090466 2.630781 4.664950 5.011889 4.305480 13 H 3.455426 1.082253 2.764006 4.968818 6.029290 14 H 4.257372 2.764006 1.082253 3.706863 5.565975 15 H 4.659342 4.041215 1.082271 2.415529 4.745840 16 H 2.685726 1.082271 4.041215 5.611982 5.925701 17 O 4.004320 3.506686 3.506687 4.487299 5.371125 18 O 5.166098 3.318752 3.318751 5.545810 7.061023 19 S 4.031795 2.729141 2.729141 4.512400 5.782479 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565975 3.706863 0.000000 14 H 6.029290 4.968818 2.184470 0.000000 15 H 5.925701 5.611982 3.795273 1.794486 0.000000 16 H 4.745840 2.415529 1.794486 3.795273 5.119738 17 O 5.371125 4.487298 3.745857 3.745857 4.019455 18 O 7.061023 5.545811 2.751483 2.751483 3.882286 19 S 5.782479 4.512400 2.614502 2.614502 3.387557 16 17 18 19 16 H 0.000000 17 O 4.019455 0.000000 18 O 3.882287 2.641259 0.000000 19 S 3.387557 1.406356 1.409594 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): 1.8206200 0.6693471 0.6368669 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 333.6715666328 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 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) = -0.594407025847E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 0.000639339 -0.000052699 -0.000954540 2 6 0.000639339 0.000052700 -0.000954539 3 6 0.000260996 -0.000002612 -0.000089665 4 6 -0.000023511 0.000006370 0.000495189 5 6 -0.000023512 -0.000006371 0.000495189 6 6 0.000260996 0.000002612 -0.000089666 7 6 0.001973452 -0.000127902 -0.003217222 8 6 0.001973453 0.000127905 -0.003217223 9 1 0.000014045 -0.000001182 0.000007414 10 1 -0.000028748 -0.000001369 0.000090623 11 1 -0.000028748 0.000001369 0.000090623 12 1 0.000014045 0.000001182 0.000007414 13 1 0.000126365 0.000035855 -0.000163254 14 1 0.000126365 -0.000035855 -0.000163254 15 1 0.000249798 -0.000011389 -0.000461812 16 1 0.000249798 0.000011390 -0.000461812 17 8 -0.001318125 0.000000001 0.002323139 18 8 -0.000641931 0.000000001 0.000525941 19 16 -0.004463416 -0.000000005 0.005737456 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737456 RMS 0.001278251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246155 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17541 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707576 -0.743826 -0.698704 2 6 0 0.707576 0.743827 -0.698704 3 6 0 1.858850 1.415740 -0.073252 4 6 0 2.896201 0.728710 0.442710 5 6 0 2.896201 -0.728710 0.442709 6 6 0 1.858850 -1.415740 -0.073253 7 6 0 -0.297786 -1.480851 -1.207847 8 6 0 -0.297786 1.480851 -1.207846 9 1 0 1.837148 2.505928 -0.062712 10 1 0 3.757053 1.229610 0.884070 11 1 0 3.757053 -1.229611 0.884069 12 1 0 1.837148 -2.505928 -0.062713 13 1 0 -1.123875 -1.089369 -1.786888 14 1 0 -1.123875 1.089370 -1.786887 15 1 0 -0.322827 2.560747 -1.143143 16 1 0 -0.322827 -2.560746 -1.143145 17 8 0 -1.393654 -0.000001 1.804314 18 8 0 -3.111267 0.000001 -0.206074 19 16 0 -1.884778 0.000000 0.487202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437412 1.346968 7 C 1.346545 2.493826 3.785317 4.219958 3.673092 8 C 2.493826 1.346545 2.437750 3.673092 4.219958 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921743 3.440920 2.129683 13 H 2.158183 2.810509 4.255440 4.943433 4.611095 14 H 2.810509 2.158183 3.455390 4.611095 4.943433 15 H 3.489908 2.135522 2.686154 4.029073 4.868018 16 H 2.135522 3.489908 4.660132 4.868018 4.029073 17 O 3.351648 3.351648 4.013522 4.559369 4.559369 18 O 3.921673 3.921673 5.169529 6.086182 6.086182 19 S 2.946175 2.946175 4.041434 4.836400 4.836400 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961702 0.000000 9 H 3.921743 4.665156 2.630600 0.000000 10 H 3.393747 5.307018 4.569569 2.492272 0.000000 11 H 2.134077 4.569569 5.307018 4.305425 2.459221 12 H 1.090455 2.630600 4.665156 5.011857 4.305425 13 H 3.455390 1.082114 2.761113 4.966549 6.027864 14 H 4.255441 2.761113 1.082114 3.707705 5.565712 15 H 4.660132 4.042193 1.082122 2.415745 4.746255 16 H 2.686154 1.082122 4.042193 5.612844 5.926367 17 O 4.013522 3.530858 3.530858 4.494836 5.374810 18 O 5.169529 3.333488 3.333488 5.548606 7.062165 19 S 4.041433 2.754025 2.754025 4.520488 5.787893 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565712 3.707705 0.000000 14 H 6.027864 4.966549 2.178739 0.000000 15 H 5.926367 5.612844 3.792022 1.794724 0.000000 16 H 4.746255 2.415745 1.794724 3.792022 5.121493 17 O 5.374810 4.494835 3.762478 3.762478 4.048655 18 O 7.062166 5.548607 2.763228 2.763227 3.900118 19 S 5.787893 4.520488 2.633854 2.633854 3.413963 16 17 18 19 16 H 0.000000 17 O 4.048654 0.000000 18 O 3.900119 2.644212 0.000000 19 S 3.413963 1.405698 1.408867 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): 1.8079804 0.6663534 0.6356640 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 333.3631319906 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 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) = -0.648722766516E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-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 0.000666735 -0.000040814 -0.000976470 2 6 0.000666735 0.000040815 -0.000976470 3 6 0.000264588 0.000002430 -0.000130431 4 6 -0.000048953 0.000006094 0.000504024 5 6 -0.000048953 -0.000006095 0.000504023 6 6 0.000264587 -0.000002429 -0.000130430 7 6 0.001754292 -0.000008250 -0.002899704 8 6 0.001754292 0.000008252 -0.002899704 9 1 0.000015619 -0.000000677 -0.000000211 10 1 -0.000032230 -0.000001505 0.000092513 11 1 -0.000032230 0.000001505 0.000092513 12 1 0.000015619 0.000000677 -0.000000211 13 1 0.000121601 0.000042982 -0.000163866 14 1 0.000121601 -0.000042982 -0.000163865 15 1 0.000208353 -0.000018912 -0.000400182 16 1 0.000208353 0.000018913 -0.000400182 17 8 -0.001418882 -0.000000001 0.002210936 18 8 -0.000604233 -0.000000002 0.000612460 19 16 -0.003876895 0.000000000 0.005125256 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125256 RMS 0.001154039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855461 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41966 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711219 -0.743935 -0.703915 2 6 0 0.711219 0.743935 -0.703915 3 6 0 1.860310 1.415779 -0.074027 4 6 0 2.895861 0.728762 0.445411 5 6 0 2.895861 -0.728763 0.445411 6 6 0 1.860310 -1.415779 -0.074028 7 6 0 -0.288993 -1.480674 -1.222607 8 6 0 -0.288993 1.480675 -1.222606 9 1 0 1.838229 2.505940 -0.062956 10 1 0 3.755053 1.229570 0.890065 11 1 0 3.755053 -1.229570 0.890065 12 1 0 1.838229 -2.505940 -0.062957 13 1 0 -1.116763 -1.086026 -1.796871 14 1 0 -1.116763 1.086027 -1.796870 15 1 0 -0.310919 2.560980 -1.166696 16 1 0 -0.310919 -2.560980 -1.166698 17 8 0 -1.399504 -0.000001 1.812926 18 8 0 -3.113665 0.000001 -0.203511 19 16 0 -1.891968 0.000000 0.496909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785258 4.219857 3.673003 8 C 2.493662 1.346198 2.437816 3.673003 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157103 2.807993 4.253255 4.941906 4.610489 14 H 2.807993 2.157103 3.455413 4.610489 4.941906 15 H 3.490186 2.135552 2.686940 4.029808 4.868751 16 H 2.135552 3.490186 4.660769 4.868751 4.029808 17 O 3.367948 3.367948 4.023855 4.566328 4.566328 18 O 3.928559 3.928559 5.173163 6.088234 6.088235 19 S 2.961756 2.961756 4.050924 4.843249 4.843249 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785258 2.961348 0.000000 9 H 3.921797 4.665079 2.630786 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306893 4.305403 2.459140 12 H 1.090442 2.630786 4.665079 5.011881 4.305403 13 H 3.455413 1.082002 2.757342 4.963936 6.026292 14 H 4.253255 2.757342 1.082002 3.708718 5.565502 15 H 4.660769 4.042100 1.081974 2.416632 4.747109 16 H 2.686940 1.081974 4.042100 5.613445 5.927112 17 O 4.023855 3.555289 3.555290 4.503509 5.378938 18 O 5.173164 3.348093 3.348092 5.551644 7.063075 19 S 4.050924 2.778247 2.778247 4.528527 5.792690 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565502 3.708718 0.000000 14 H 6.026292 4.963936 2.172053 0.000000 15 H 5.927112 5.613445 3.787764 1.794990 0.000000 16 H 4.747109 2.416632 1.794990 3.787764 5.121960 17 O 5.378937 4.503508 3.780215 3.780215 4.076983 18 O 7.063075 5.551644 2.775945 2.775944 3.916852 19 S 5.792690 4.528527 2.653643 2.653643 3.438884 16 17 18 19 16 H 0.000000 17 O 4.076982 0.000000 18 O 3.916853 2.646576 0.000000 19 S 3.438884 1.405141 1.408237 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): 1.7954921 0.6633196 0.6344738 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 333.0547692239 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 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) = -0.698023312350E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-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 0.000678086 -0.000031802 -0.000983620 2 6 0.000678086 0.000031803 -0.000983618 3 6 0.000267738 0.000005418 -0.000169515 4 6 -0.000073655 0.000006319 0.000507891 5 6 -0.000073656 -0.000006320 0.000507892 6 6 0.000267738 -0.000005418 -0.000169517 7 6 0.001559697 0.000066984 -0.002602345 8 6 0.001559697 -0.000066982 -0.002602346 9 1 0.000017543 -0.000000281 -0.000007856 10 1 -0.000035503 -0.000001667 0.000093348 11 1 -0.000035503 0.000001667 0.000093348 12 1 0.000017542 0.000000281 -0.000007856 13 1 0.000115238 0.000045592 -0.000160018 14 1 0.000115239 -0.000045592 -0.000160018 15 1 0.000174176 -0.000022280 -0.000345291 16 1 0.000174176 0.000022280 -0.000345292 17 8 -0.001491455 0.000000002 0.002096507 18 8 -0.000569152 0.000000001 0.000675906 19 16 -0.003346032 -0.000000006 0.004562402 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562402 RMS 0.001041404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484354 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66391 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715242 -0.744015 -0.709656 2 6 0 0.715242 0.744015 -0.709655 3 6 0 1.861916 1.415840 -0.075108 4 6 0 2.895359 0.728810 0.448396 5 6 0 2.895359 -0.728810 0.448395 6 6 0 1.861916 -1.415840 -0.075109 7 6 0 -0.280390 -1.480156 -1.237168 8 6 0 -0.280390 1.480157 -1.237167 9 1 0 1.839555 2.505977 -0.063747 10 1 0 3.752685 1.229526 0.896709 11 1 0 3.752685 -1.229527 0.896709 12 1 0 1.839555 -2.505977 -0.063749 13 1 0 -1.109305 -1.082399 -1.807452 14 1 0 -1.109305 1.082400 -1.807451 15 1 0 -0.299917 2.560740 -1.189064 16 1 0 -0.299917 -2.560739 -1.189066 17 8 0 -1.406203 -0.000001 1.821896 18 8 0 -3.116144 0.000001 -0.200455 19 16 0 -1.898783 0.000000 0.506411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 C 1.345903 2.493289 3.785056 4.219720 3.673013 8 C 2.493289 1.345903 2.438031 3.673013 4.219720 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962490 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921898 3.441055 2.129633 13 H 2.156069 2.805337 4.250926 4.940309 4.609903 14 H 2.805337 2.156069 3.455481 4.609903 4.940309 15 H 3.490242 2.135620 2.687977 4.030761 4.869518 16 H 2.135620 3.490242 4.661289 4.869518 4.030761 17 O 3.385681 3.385682 4.035323 4.573959 4.573959 18 O 3.936034 3.936034 5.177007 6.090184 6.090184 19 S 2.977500 2.977500 4.060250 4.849570 4.849570 6 7 8 9 10 6 C 0.000000 7 C 2.438031 0.000000 8 C 3.785056 2.960313 0.000000 9 H 3.921898 4.664798 2.631233 0.000000 10 H 3.393729 5.306741 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305408 2.459053 12 H 1.090426 2.631233 4.664798 5.011955 4.305408 13 H 3.455481 1.081912 2.753001 4.961121 6.024652 14 H 4.250926 2.753001 1.081912 3.709831 5.565346 15 H 4.661289 4.041229 1.081830 2.417990 4.748280 16 H 2.687977 1.081830 4.041229 5.613849 5.927913 17 O 4.035323 3.579970 3.579971 4.513371 5.383477 18 O 5.177007 3.362609 3.362609 5.554958 7.063732 19 S 4.060250 2.801808 2.801808 4.536537 5.796823 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565346 3.709831 0.000000 14 H 6.024652 4.961121 2.164799 0.000000 15 H 5.927913 5.613849 3.782853 1.795271 0.000000 16 H 4.748280 2.417990 1.795271 3.782853 5.121479 17 O 5.383477 4.513371 3.798934 3.798934 4.104527 18 O 7.063733 5.554959 2.789522 2.789521 3.932666 19 S 5.796823 4.536537 2.673728 2.673728 3.462427 16 17 18 19 16 H 0.000000 17 O 4.104527 0.000000 18 O 3.932668 2.648359 0.000000 19 S 3.462427 1.404683 1.407703 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): 1.7831334 0.6602601 0.6332915 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 332.7462458784 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 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) = -0.742816653479E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 0.000675499 -0.000024949 -0.000976720 2 6 0.000675500 0.000024950 -0.000976722 3 6 0.000269742 0.000006246 -0.000204475 4 6 -0.000096251 0.000006877 0.000505919 5 6 -0.000096250 -0.000006877 0.000505917 6 6 0.000269741 -0.000006246 -0.000204473 7 6 0.001389471 0.000106908 -0.002329166 8 6 0.001389471 -0.000106907 -0.002329165 9 1 0.000019569 -0.000000040 -0.000015031 10 1 -0.000038394 -0.000001829 0.000092978 11 1 -0.000038393 0.000001829 0.000092977 12 1 0.000019569 0.000000040 -0.000015031 13 1 0.000107927 0.000044585 -0.000153151 14 1 0.000107926 -0.000044585 -0.000153150 15 1 0.000146725 -0.000022701 -0.000297341 16 1 0.000146724 0.000022701 -0.000297340 17 8 -0.001536940 -0.000000001 0.001981361 18 8 -0.000535560 -0.000000002 0.000716949 19 16 -0.002876077 0.000000000 0.004055666 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055666 RMS 0.000940710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157876 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719595 -0.744073 -0.715884 2 6 0 0.719595 0.744074 -0.715884 3 6 0 1.863671 1.415917 -0.076511 4 6 0 2.894685 0.728852 0.451649 5 6 0 2.894685 -0.728853 0.451648 6 6 0 1.863671 -1.415917 -0.076512 7 6 0 -0.271958 -1.479423 -1.251478 8 6 0 -0.271958 1.479424 -1.251478 9 1 0 1.841154 2.506034 -0.065138 10 1 0 3.749944 1.229482 0.903966 11 1 0 3.749944 -1.229482 0.903965 12 1 0 1.841154 -2.506034 -0.065140 13 1 0 -1.101603 -1.078681 -1.818466 14 1 0 -1.101603 1.078683 -1.818465 15 1 0 -0.289670 2.560185 -1.210242 16 1 0 -0.289670 -2.560184 -1.210244 17 8 0 -1.413719 -0.000001 1.831197 18 8 0 -3.118696 0.000001 -0.196945 19 16 0 -1.905213 0.000000 0.515691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 C 1.345652 2.492785 3.784767 4.219568 3.673095 8 C 2.492785 1.345652 2.438338 3.673095 4.219568 9 H 3.499223 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922033 3.441147 2.129642 13 H 2.155089 2.802657 4.248562 4.938716 4.609351 14 H 2.802657 2.155089 3.455573 4.609351 4.938716 15 H 3.490147 2.135712 2.689158 4.031845 4.870294 16 H 2.135712 3.490147 4.661717 4.870294 4.031845 17 O 3.404745 3.404745 4.047895 4.582218 4.582218 18 O 3.944036 3.944036 5.181053 6.092016 6.092016 19 S 2.993332 2.993332 4.069399 4.855342 4.855342 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784767 2.958847 0.000000 9 H 3.922033 4.664388 2.631838 0.000000 10 H 3.393744 5.306582 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306582 4.305430 2.458964 12 H 1.090409 2.631838 4.664388 5.012069 4.305430 13 H 3.455573 1.081841 2.748398 4.958242 6.023020 14 H 4.248562 2.748398 1.081841 3.710971 5.565239 15 H 4.661717 4.039858 1.081692 2.419629 4.749645 16 H 2.689158 1.081692 4.039858 5.614111 5.928738 17 O 4.047895 3.604885 3.604885 4.524433 5.388395 18 O 5.181053 3.377078 3.377077 5.558569 7.064124 19 S 4.069399 2.824730 2.824730 4.544539 5.800275 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565239 3.710971 0.000000 14 H 6.023020 4.958242 2.157364 0.000000 15 H 5.928738 5.614111 3.777634 1.795556 0.000000 16 H 4.749645 2.419629 1.795556 3.777634 5.120369 17 O 5.388395 4.524433 3.818508 3.818508 4.131391 18 O 7.064125 5.558570 2.803845 2.803845 3.947747 19 S 5.800275 4.544539 2.693999 2.693999 3.484734 16 17 18 19 16 H 0.000000 17 O 4.131390 0.000000 18 O 3.947748 2.649586 0.000000 19 S 3.484734 1.404322 1.407264 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): 1.7708881 0.6571880 0.6321123 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 332.4374377368 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 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) = -0.783589192241E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-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 0.000661769 -0.000019712 -0.000957400 2 6 0.000661768 0.000019713 -0.000957397 3 6 0.000269995 0.000005277 -0.000233141 4 6 -0.000115589 0.000007654 0.000497559 5 6 -0.000115590 -0.000007655 0.000497562 6 6 0.000269997 -0.000005277 -0.000233144 7 6 0.001242035 0.000121377 -0.002082307 8 6 0.001242036 -0.000121375 -0.002082309 9 1 0.000021453 0.000000033 -0.000021265 10 1 -0.000040745 -0.000001979 0.000091345 11 1 -0.000040745 0.000001979 0.000091346 12 1 0.000021452 -0.000000033 -0.000021265 13 1 0.000100231 0.000041108 -0.000144538 14 1 0.000100232 -0.000041108 -0.000144539 15 1 0.000125031 -0.000021246 -0.000256080 16 1 0.000125032 0.000021246 -0.000256081 17 8 -0.001557463 0.000000002 0.001866769 18 8 -0.000502431 0.000000001 0.000737149 19 16 -0.002468469 -0.000000005 0.003607737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607737 RMS 0.000851614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902172 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15243 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724221 -0.744116 -0.722545 2 6 0 0.724221 0.744117 -0.722544 3 6 0 1.865568 1.416001 -0.078235 4 6 0 2.893840 0.728890 0.455140 5 6 0 2.893840 -0.728891 0.455139 6 6 0 1.865568 -1.416001 -0.078236 7 6 0 -0.263680 -1.478584 -1.265503 8 6 0 -0.263680 1.478585 -1.265502 9 1 0 1.843039 2.506105 -0.067140 10 1 0 3.746842 1.229438 0.911770 11 1 0 3.746842 -1.229439 0.911769 12 1 0 1.843039 -2.506105 -0.067142 13 1 0 -1.093738 -1.075038 -1.829778 14 1 0 -1.093738 1.075039 -1.829777 15 1 0 -0.280022 2.559450 -1.230263 16 1 0 -0.280022 -2.559450 -1.230265 17 8 0 -1.422003 -0.000001 1.840793 18 8 0 -3.121307 0.000001 -0.193036 19 16 0 -1.911267 0.000000 0.524746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 C 1.345435 2.492218 3.784432 4.219417 3.673225 8 C 2.492218 1.345435 2.438692 3.673225 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154171 2.800048 4.246254 4.937184 4.608844 14 H 2.800048 2.154171 3.455669 4.608844 4.937184 15 H 3.489962 2.135819 2.690391 4.032981 4.871054 16 H 2.135819 3.489962 4.662075 4.871054 4.032981 17 O 3.425009 3.425009 4.061509 4.591058 4.591058 18 O 3.952490 3.952490 5.185283 6.093718 6.093719 19 S 3.009193 3.009193 4.078373 4.860573 4.860573 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957169 0.000000 9 H 3.922187 4.663913 2.632514 0.000000 10 H 3.393767 5.306429 4.570216 2.492511 0.000000 11 H 2.134036 4.570216 5.306429 4.305464 2.458877 12 H 1.090393 2.632514 4.663913 5.012210 4.305464 13 H 3.455669 1.081782 2.743792 4.955415 6.021455 14 H 4.246254 2.743792 1.081782 3.712075 5.565172 15 H 4.662075 4.038222 1.081563 2.421382 4.751092 16 H 2.690391 1.081563 4.038222 5.614276 5.929555 17 O 4.061509 3.630013 3.630013 4.536659 5.393660 18 O 5.185284 3.391524 3.391523 5.562476 7.064247 19 S 4.078373 2.847059 2.847059 4.552549 5.803060 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565172 3.712075 0.000000 14 H 6.021455 4.955415 2.150077 0.000000 15 H 5.929555 5.614276 3.772408 1.795836 0.000000 16 H 4.751092 2.421382 1.795836 3.772408 5.118900 17 O 5.393659 4.536658 3.838821 3.838821 4.157679 18 O 7.064248 5.562477 2.818806 2.818805 3.962262 19 S 5.803060 4.552549 2.714377 2.714377 3.505967 16 17 18 19 16 H 0.000000 17 O 4.157679 0.000000 18 O 3.962263 2.650301 0.000000 19 S 3.505967 1.404050 1.406915 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): 1.7587473 0.6541146 0.6309322 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 332.1283610594 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 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) = -0.820788993963E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 0.000639825 -0.000015693 -0.000927743 2 6 0.000639827 0.000015694 -0.000927747 3 6 0.000268073 0.000003099 -0.000254062 4 6 -0.000130841 0.000008565 0.000482759 5 6 -0.000130838 -0.000008565 0.000482754 6 6 0.000268071 -0.000003098 -0.000254058 7 6 0.001115055 0.000119505 -0.001862350 8 6 0.001115054 -0.000119504 -0.001862347 9 1 0.000022985 -0.000000048 -0.000026206 10 1 -0.000042433 -0.000002110 0.000088496 11 1 -0.000042432 0.000002110 0.000088494 12 1 0.000022986 0.000000048 -0.000026207 13 1 0.000092608 0.000036271 -0.000135198 14 1 0.000092606 -0.000036271 -0.000135196 15 1 0.000107984 -0.000018789 -0.000221001 16 1 0.000107983 0.000018789 -0.000220999 17 8 -0.001555871 -0.000000001 0.001753889 18 8 -0.000469001 -0.000000002 0.000738717 19 16 -0.002121641 0.000000000 0.003218007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218007 RMS 0.000773295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746528 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39670 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729071 -0.744148 -0.729573 2 6 0 0.729071 0.744148 -0.729572 3 6 0 1.867596 1.416086 -0.080263 4 6 0 2.892832 0.728924 0.458827 5 6 0 2.892832 -0.728925 0.458826 6 6 0 1.867596 -1.416086 -0.080263 7 6 0 -0.255532 -1.477722 -1.279226 8 6 0 -0.255532 1.477722 -1.279226 9 1 0 1.845203 2.506183 -0.069724 10 1 0 3.743406 1.229397 0.920032 11 1 0 3.743406 -1.229398 0.920031 12 1 0 1.845203 -2.506183 -0.069726 13 1 0 -1.085767 -1.071590 -1.841288 14 1 0 -1.085767 1.071591 -1.841288 15 1 0 -0.270838 2.558640 -1.249194 16 1 0 -0.270838 -2.558640 -1.249196 17 8 0 -1.430989 -0.000001 1.850646 18 8 0 -3.123956 0.000001 -0.188797 19 16 0 -1.916970 0.000000 0.533588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491640 1.345248 2.439054 3.673381 4.219279 9 H 3.499401 2.187674 1.090379 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.153316 2.797581 4.244066 4.935751 4.608384 14 H 2.797581 2.153316 3.455755 4.608384 4.935751 15 H 3.489733 2.135932 2.691604 4.034106 4.871779 16 H 2.135932 3.489733 4.662375 4.871779 4.034106 17 O 3.446323 3.446324 4.076073 4.600426 4.600426 18 O 3.961315 3.961314 5.189669 6.095284 6.095284 19 S 3.025040 3.025040 4.087181 4.865297 4.865297 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955444 0.000000 9 H 3.922347 4.663420 2.633195 0.000000 10 H 3.393794 5.306293 4.570548 2.492584 0.000000 11 H 2.134035 4.570548 5.306293 4.305503 2.458795 12 H 1.090379 2.633195 4.663420 5.012366 4.305503 13 H 3.455755 1.081733 2.739379 4.952726 6.019996 14 H 4.244066 2.739379 1.081733 3.713096 5.565133 15 H 4.662375 4.036503 1.081443 2.423124 4.752535 16 H 2.691604 1.081443 4.036503 5.614376 5.930340 17 O 4.076073 3.655333 3.655333 4.549969 5.399243 18 O 5.189670 3.405959 3.405958 5.566657 7.064106 19 S 4.087181 2.868855 2.868855 4.560580 5.805223 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565133 3.713096 0.000000 14 H 6.019996 4.952726 2.143182 0.000000 15 H 5.930340 5.614376 3.767394 1.796107 0.000000 16 H 4.752535 2.423124 1.796107 3.767394 5.117280 17 O 5.399243 4.549969 3.859775 3.859775 4.183492 18 O 7.064106 5.566658 2.834299 2.834298 3.976350 19 S 5.805223 4.560580 2.734820 2.734820 3.526287 16 17 18 19 16 H 0.000000 17 O 4.183491 0.000000 18 O 3.976351 2.650560 0.000000 19 S 3.526287 1.403859 1.406647 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): 1.7467093 0.6510482 0.6297475 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 331.8191585315 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 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) = -0.854817106386E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 0.000612329 -0.000012615 -0.000890021 2 6 0.000612327 0.000012616 -0.000890016 3 6 0.000263733 0.000000321 -0.000266691 4 6 -0.000141522 0.000009503 0.000461971 5 6 -0.000141525 -0.000009503 0.000461977 6 6 0.000263735 -0.000000321 -0.000266696 7 6 0.001005944 0.000108670 -0.001668590 8 6 0.001005945 -0.000108668 -0.001668592 9 1 0.000024027 -0.000000249 -0.000029678 10 1 -0.000043379 -0.000002219 0.000084565 11 1 -0.000043380 0.000002219 0.000084567 12 1 0.000024027 0.000000249 -0.000029677 13 1 0.000085379 0.000030987 -0.000125848 14 1 0.000085381 -0.000030987 -0.000125851 15 1 0.000094531 -0.000015974 -0.000191457 16 1 0.000094532 0.000015974 -0.000191459 17 8 -0.001535460 0.000000002 0.001643850 18 8 -0.000434872 0.000000001 0.000724286 19 16 -0.001831752 -0.000000005 0.002883358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883358 RMS 0.000704650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713066 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64099 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734097 -0.744172 -0.736900 2 6 0 0.734097 0.744172 -0.736900 3 6 0 1.869738 1.416166 -0.082558 4 6 0 2.891682 0.728954 0.462659 5 6 0 2.891682 -0.728954 0.462659 6 6 0 1.869738 -1.416166 -0.082559 7 6 0 -0.247493 -1.476891 -1.292652 8 6 0 -0.247493 1.476891 -1.292651 9 1 0 1.847623 2.506264 -0.072824 10 1 0 3.739679 1.229361 0.928645 11 1 0 3.739679 -1.229361 0.928644 12 1 0 1.847623 -2.506264 -0.072826 13 1 0 -1.077724 -1.068411 -1.852935 14 1 0 -1.077724 1.068412 -1.852934 15 1 0 -0.262003 2.557826 -1.267127 16 1 0 -0.262003 -2.557825 -1.267129 17 8 0 -1.440601 -0.000001 1.860721 18 8 0 -3.126618 0.000001 -0.184305 19 16 0 -1.922362 0.000000 0.542243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219157 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152523 2.795297 4.242038 4.934437 4.607969 14 H 2.795297 2.152523 3.455820 4.607969 4.934437 15 H 3.489490 2.136046 2.692751 4.035178 4.872454 16 H 2.136046 3.489490 4.662631 4.872454 4.035178 17 O 3.468535 3.468535 4.091479 4.610274 4.610274 18 O 3.970425 3.970424 5.194174 6.096709 6.096709 19 S 3.040851 3.040851 4.095842 4.869572 4.869572 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783751 2.953782 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393821 5.306176 4.570883 2.492649 0.000000 11 H 2.134036 4.570883 5.306176 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012527 4.305544 13 H 3.455820 1.081690 2.735281 4.950226 6.018663 14 H 4.242038 2.735281 1.081690 3.714008 5.565111 15 H 4.662631 4.034823 1.081333 2.424776 4.753914 16 H 2.692751 1.081333 4.034823 5.614435 5.931076 17 O 4.091479 3.680825 3.680825 4.564250 5.405127 18 O 5.194174 3.420380 3.420379 5.571073 7.063711 19 S 4.095842 2.890196 2.890196 4.568638 5.806837 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714008 0.000000 14 H 6.018663 4.950226 2.136823 0.000000 15 H 5.931076 5.614435 3.762733 1.796364 0.000000 16 H 4.753914 2.424776 1.796364 3.762733 5.115651 17 O 5.405127 4.564249 3.881291 3.881291 4.208920 18 O 7.063712 5.571073 2.850227 2.850227 3.990112 19 S 5.806837 4.568638 2.755320 2.755320 3.545855 16 17 18 19 16 H 0.000000 17 O 4.208920 0.000000 18 O 3.990113 2.650431 0.000000 19 S 3.545855 1.403738 1.406450 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): 1.7347772 0.6479942 0.6285552 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 331.5100480671 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 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) = -0.886025084509E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 0.000581435 -0.000010282 -0.000846442 2 6 0.000581437 0.000010283 -0.000846447 3 6 0.000256984 -0.000002552 -0.000271383 4 6 -0.000147561 0.000010380 0.000436134 5 6 -0.000147559 -0.000010381 0.000436128 6 6 0.000256982 0.000002552 -0.000271378 7 6 0.000912213 0.000094139 -0.001499391 8 6 0.000912212 -0.000094138 -0.001499389 9 1 0.000024516 -0.000000520 -0.000031678 10 1 -0.000043568 -0.000002303 0.000079765 11 1 -0.000043567 0.000002302 0.000079763 12 1 0.000024517 0.000000520 -0.000031679 13 1 0.000078764 0.000025879 -0.000116952 14 1 0.000078762 -0.000025879 -0.000116949 15 1 0.000083803 -0.000013224 -0.000166761 16 1 0.000083801 0.000013224 -0.000166758 17 8 -0.001499774 -0.000000001 0.001537710 18 8 -0.000399981 -0.000000001 0.000696765 19 16 -0.001593414 0.000000000 0.002598942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598942 RMS 0.000644475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804505 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88528 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739258 -0.744190 -0.744459 2 6 0 0.739258 0.744190 -0.744459 3 6 0 1.871974 1.416238 -0.085077 4 6 0 2.890413 0.728980 0.466581 5 6 0 2.890413 -0.728980 0.466581 6 6 0 1.871974 -1.416238 -0.085078 7 6 0 -0.239539 -1.476123 -1.305800 8 6 0 -0.239539 1.476124 -1.305799 9 1 0 1.850260 2.506342 -0.076349 10 1 0 3.735714 1.229328 0.937494 11 1 0 3.735714 -1.229328 0.937493 12 1 0 1.850260 -2.506342 -0.076351 13 1 0 -1.069620 -1.065531 -1.864684 14 1 0 -1.069620 1.065532 -1.864683 15 1 0 -0.253423 2.557050 -1.284175 16 1 0 -0.253423 -2.557050 -1.284176 17 8 0 -1.450761 -0.000001 1.870983 18 8 0 -3.129264 0.000001 -0.179642 19 16 0 -1.927495 0.000000 0.550746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344944 2.490570 3.783438 4.219053 3.673711 8 C 2.490570 1.344944 2.439720 3.673711 4.219053 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151791 2.793212 4.240183 4.933247 4.607594 14 H 2.793212 2.151791 3.455860 4.607594 4.933247 15 H 3.489255 2.136158 2.693808 4.036173 4.873074 16 H 2.136158 3.489255 4.662850 4.873074 4.036173 17 O 3.491494 3.491495 4.107611 4.620556 4.620556 18 O 3.979736 3.979736 5.198755 6.097993 6.097994 19 S 3.056623 3.056623 4.104383 4.873472 4.873472 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952247 0.000000 9 H 3.922650 4.662493 2.634418 0.000000 10 H 3.393847 5.306078 4.571204 2.492705 0.000000 11 H 2.134037 4.571204 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662493 5.012684 4.305583 13 H 3.455860 1.081652 2.731555 4.947940 6.017458 14 H 4.240183 2.731555 1.081652 3.714804 5.565093 15 H 4.662850 4.033255 1.081232 2.426293 4.755194 16 H 2.693808 1.081232 4.033255 5.614469 5.931752 17 O 4.107610 3.706473 3.706473 4.579366 5.411300 18 O 5.198755 3.434776 3.434775 5.575668 7.063084 19 S 4.104383 2.911167 2.911167 4.576727 5.807990 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714804 0.000000 14 H 6.017458 4.947940 2.131063 0.000000 15 H 5.931752 5.614469 3.758492 1.796606 0.000000 16 H 4.755194 2.426293 1.796606 3.758492 5.114100 17 O 5.411300 4.579366 3.903310 3.903310 4.234046 18 O 7.063084 5.575669 2.866506 2.866506 4.003618 19 S 5.807990 4.576727 2.775898 2.775897 3.564822 16 17 18 19 16 H 0.000000 17 O 4.234046 0.000000 18 O 4.003619 2.649988 0.000000 19 S 3.564822 1.403674 1.406313 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): 1.7229564 0.6449549 0.6273526 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 331.2012595345 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 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) = -0.914717557583E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-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 0.000548826 -0.000008543 -0.000799093 2 6 0.000548824 0.000008544 -0.000799088 3 6 0.000248012 -0.000005179 -0.000269143 4 6 -0.000149196 0.000011101 0.000406448 5 6 -0.000149199 -0.000011102 0.000406454 6 6 0.000248015 0.000005178 -0.000269149 7 6 0.000831598 0.000079180 -0.001352476 8 6 0.000831599 -0.000079178 -0.001352479 9 1 0.000024463 -0.000000809 -0.000032356 10 1 -0.000043031 -0.000002357 0.000074329 11 1 -0.000043032 0.000002357 0.000074332 12 1 0.000024463 0.000000809 -0.000032356 13 1 0.000072849 0.000021299 -0.000108745 14 1 0.000072851 -0.000021299 -0.000108748 15 1 0.000075121 -0.000010769 -0.000146207 16 1 0.000075123 0.000010769 -0.000146210 17 8 -0.001452403 0.000000002 0.001436438 18 8 -0.000364587 0.000000001 0.000659155 19 16 -0.001400296 -0.000000005 0.002358894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358894 RMS 0.000591605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996410 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12957 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744521 -0.744204 -0.752185 2 6 0 0.744521 0.744204 -0.752185 3 6 0 1.874283 1.416303 -0.087770 4 6 0 2.889054 0.729003 0.470537 5 6 0 2.889054 -0.729003 0.470537 6 6 0 1.874283 -1.416303 -0.087771 7 6 0 -0.231646 -1.475433 -1.318698 8 6 0 -0.231646 1.475434 -1.318697 9 1 0 1.853070 2.506415 -0.080196 10 1 0 3.731568 1.229299 0.946464 11 1 0 3.731568 -1.229300 0.946463 12 1 0 1.853070 -2.506415 -0.080198 13 1 0 -1.061453 -1.062950 -1.876529 14 1 0 -1.061453 1.062951 -1.876528 15 1 0 -0.245026 2.556336 -1.300456 16 1 0 -0.245026 -2.556335 -1.300457 17 8 0 -1.461391 -0.000001 1.881402 18 8 0 -3.131867 0.000001 -0.174890 19 16 0 -1.932424 0.000000 0.559141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832605 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218965 3.673866 8 C 2.490106 1.344818 2.440003 3.673866 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089327 2.184327 11 H 3.470327 3.962647 3.393870 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151113 2.791325 4.238502 4.932172 4.607249 14 H 2.791325 2.151113 3.455873 4.607249 4.932172 15 H 3.489036 2.136265 2.694764 4.037081 4.873636 16 H 2.136265 3.489036 4.663039 4.873636 4.037081 17 O 3.515063 3.515063 4.124352 4.631238 4.631237 18 O 3.989172 3.989172 5.203368 6.099140 6.099140 19 S 3.072368 3.072368 4.112836 4.877084 4.877083 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950866 0.000000 9 H 3.922783 4.662086 2.634929 0.000000 10 H 3.393870 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571499 5.305997 4.305618 2.458599 12 H 1.090345 2.634929 4.662086 5.012830 4.305618 13 H 3.455873 1.081617 2.728213 4.945869 6.016373 14 H 4.238502 2.728213 1.081617 3.715487 5.565070 15 H 4.663039 4.031832 1.081139 2.427661 4.756362 16 H 2.694764 1.081139 4.031832 5.614489 5.932367 17 O 4.124352 3.732267 3.732267 4.595176 5.417759 18 O 5.203368 3.449128 3.449127 5.580383 7.062248 19 S 4.112836 2.931864 2.931864 4.584848 5.808786 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715487 0.000000 14 H 6.016373 4.945869 2.125901 0.000000 15 H 5.932367 5.614489 3.754683 1.796834 0.000000 16 H 4.756362 2.427661 1.796834 3.754683 5.112672 17 O 5.417759 4.595176 3.925793 3.925793 4.258946 18 O 7.062248 5.580384 2.883063 2.883063 4.016914 19 S 5.808786 4.584848 2.796594 2.796594 3.583331 16 17 18 19 16 H 0.000000 17 O 4.258946 0.000000 18 O 4.016915 2.649306 0.000000 19 S 3.583331 1.403654 1.406224 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): 1.7112524 0.6419301 0.6261369 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 330.8929855360 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 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) = -0.941158338696E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-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 0.000515740 -0.000007281 -0.000749816 2 6 0.000515742 0.000007281 -0.000749820 3 6 0.000237198 -0.000007365 -0.000261418 4 6 -0.000146951 0.000011594 0.000374294 5 6 -0.000146949 -0.000011595 0.000374288 6 6 0.000237195 0.000007366 -0.000261412 7 6 0.000762127 0.000065508 -0.001225279 8 6 0.000762127 -0.000065508 -0.001225277 9 1 0.000023927 -0.000001074 -0.000031945 10 1 -0.000041856 -0.000002381 0.000068522 11 1 -0.000041855 0.000002381 0.000068520 12 1 0.000023927 0.000001074 -0.000031945 13 1 0.000067658 0.000017384 -0.000101332 14 1 0.000067656 -0.000017384 -0.000101328 15 1 0.000068003 -0.000008699 -0.000129139 16 1 0.000068000 0.000008699 -0.000129137 17 8 -0.001396861 -0.000000001 0.001340849 18 8 -0.000329169 -0.000000001 0.000614449 19 16 -0.001245661 0.000000001 0.002156925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156925 RMS 0.000545001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247580 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37388 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749858 -0.744215 -0.760022 2 6 0 0.749858 0.744215 -0.760021 3 6 0 1.876646 1.416358 -0.090589 4 6 0 2.887637 0.729022 0.474473 5 6 0 2.887637 -0.729023 0.474473 6 6 0 1.876646 -1.416358 -0.090590 7 6 0 -0.223792 -1.474822 -1.331383 8 6 0 -0.223792 1.474823 -1.331382 9 1 0 1.856006 2.506481 -0.084260 10 1 0 3.727301 1.229274 0.955448 11 1 0 3.727301 -1.229274 0.955447 12 1 0 1.856006 -2.506481 -0.084261 13 1 0 -1.053210 -1.060650 -1.888476 14 1 0 -1.053210 1.060651 -1.888475 15 1 0 -0.236753 2.555691 -1.316088 16 1 0 -0.236754 -2.555690 -1.316089 17 8 0 -1.472423 -0.000001 1.891956 18 8 0 -3.134398 0.000001 -0.170124 19 16 0 -1.937208 0.000000 0.567471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218890 3.674006 8 C 2.489693 1.344706 2.440250 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150487 2.789624 4.236983 4.931199 4.606927 14 H 2.789624 2.150487 3.455861 4.606927 4.931199 15 H 3.488838 2.136366 2.695623 4.037901 4.874143 16 H 2.136366 3.488838 4.663205 4.874143 4.037901 17 O 3.539120 3.539120 4.141596 4.642290 4.642289 18 O 3.998660 3.998660 5.207971 6.100155 6.100155 19 S 3.088108 3.088108 4.121237 4.880496 4.880496 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949645 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305927 4.571763 2.492789 0.000000 11 H 2.134038 4.571763 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725236 4.944002 6.015392 14 H 4.236983 2.725236 1.081585 3.716067 5.565035 15 H 4.663205 4.030563 1.081054 2.428881 4.757414 16 H 2.695623 1.081054 4.030563 5.614502 5.932922 17 O 4.141596 3.758203 3.758203 4.611542 5.424509 18 O 5.207971 3.463417 3.463416 5.585155 7.061229 19 S 4.121237 2.952378 2.952378 4.593002 5.809329 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716067 0.000000 14 H 6.015392 4.944002 2.121301 0.000000 15 H 5.932922 5.614502 3.751287 1.797046 0.000000 16 H 4.757414 2.428881 1.797046 3.751287 5.111382 17 O 5.424509 4.611541 3.948719 3.948719 4.283688 18 O 7.061229 5.585155 2.899838 2.899837 4.030029 19 S 5.809329 4.593002 2.817464 2.817464 3.601513 16 17 18 19 16 H 0.000000 17 O 4.283688 0.000000 18 O 4.030030 2.648459 0.000000 19 S 3.601513 1.403668 1.406170 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): 1.6996698 0.6389178 0.6249054 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 330.5853596385 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 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) = -0.965578171952E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 0.000483104 -0.000006397 -0.000700249 2 6 0.000483100 0.000006398 -0.000700239 3 6 0.000225036 -0.000009045 -0.000249764 4 6 -0.000141515 0.000011830 0.000341002 5 6 -0.000141521 -0.000011830 0.000341013 6 6 0.000225042 0.000009045 -0.000249776 7 6 0.000702098 0.000053806 -0.001115167 8 6 0.000702101 -0.000053804 -0.001115172 9 1 0.000023005 -0.000001285 -0.000030717 10 1 -0.000040152 -0.000002373 0.000062570 11 1 -0.000040154 0.000002373 0.000062575 12 1 0.000023005 0.000001285 -0.000030717 13 1 0.000063140 0.000014134 -0.000094692 14 1 0.000063144 -0.000014134 -0.000094698 15 1 0.000062081 -0.000007015 -0.000114937 16 1 0.000062084 0.000007015 -0.000114942 17 8 -0.001336443 0.000000006 0.001251559 18 8 -0.000294324 0.000000004 0.000565511 19 16 -0.001122833 -0.000000012 0.001986839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986839 RMS 0.000503798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516292 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61819 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755246 -0.744223 -0.767918 2 6 0 0.755246 0.744223 -0.767918 3 6 0 1.879044 1.416405 -0.093489 4 6 0 2.886191 0.729040 0.478342 5 6 0 2.886191 -0.729040 0.478342 6 6 0 1.879044 -1.416405 -0.093490 7 6 0 -0.215955 -1.474287 -1.343887 8 6 0 -0.215955 1.474288 -1.343886 9 1 0 1.859021 2.506540 -0.088444 10 1 0 3.722973 1.229251 0.964348 11 1 0 3.722973 -1.229252 0.964347 12 1 0 1.859021 -2.506540 -0.088446 13 1 0 -1.044872 -1.058605 -1.900541 14 1 0 -1.044872 1.058606 -1.900541 15 1 0 -0.228558 2.555116 -1.331179 16 1 0 -0.228558 -2.555115 -1.331181 17 8 0 -1.483795 -0.000001 1.902625 18 8 0 -3.136834 0.000001 -0.165414 19 16 0 -1.941901 0.000000 0.575778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218824 3.674128 8 C 2.489329 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149906 2.788090 4.235611 4.930316 4.606621 14 H 2.788090 2.149906 3.455827 4.606621 4.930316 15 H 3.488662 2.136461 2.696391 4.038636 4.874598 16 H 2.136461 3.488662 4.663351 4.874598 4.038636 17 O 3.563562 3.563562 4.159250 4.653693 4.653693 18 O 4.008137 4.008137 5.212524 6.101045 6.101046 19 S 3.103867 3.103867 4.129618 4.883797 4.883797 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782673 2.948575 0.000000 9 H 3.922999 4.661399 2.635754 0.000000 10 H 3.393906 5.305866 4.571995 2.492821 0.000000 11 H 2.134039 4.571995 5.305866 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 3.455827 1.081555 2.722593 4.942322 6.014501 14 H 4.235611 2.722593 1.081555 3.716557 5.564985 15 H 4.663351 4.029443 1.080976 2.429966 4.758356 16 H 2.696391 1.080976 4.029443 5.614510 5.933420 17 O 4.159250 3.784281 3.784281 4.628339 5.431561 18 O 5.212524 3.477623 3.477622 5.589922 7.060055 19 S 4.129618 2.972798 2.972798 4.601189 5.809720 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564985 3.716557 0.000000 14 H 6.014501 4.942322 2.117210 0.000000 15 H 5.933420 5.614510 3.748268 1.797243 0.000000 16 H 4.758356 2.429966 1.797243 3.748268 5.110230 17 O 5.431561 4.628338 3.972074 3.972074 4.308332 18 O 7.060055 5.589922 2.916781 2.916781 4.042980 19 S 5.809720 4.601189 2.838567 2.838567 3.619481 16 17 18 19 16 H 0.000000 17 O 4.308332 0.000000 18 O 4.042981 2.647514 0.000000 19 S 3.619482 1.403704 1.406140 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): 1.6882125 0.6359152 0.6236554 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 330.2784612455 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 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) = -0.988182228639E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-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 0.000451621 -0.000005789 -0.000651732 2 6 0.000451629 0.000005789 -0.000651749 3 6 0.000212045 -0.000010224 -0.000235670 4 6 -0.000133643 0.000011786 0.000307793 5 6 -0.000133633 -0.000011787 0.000307774 6 6 0.000212036 0.000010224 -0.000235652 7 6 0.000650046 0.000044152 -0.001019673 8 6 0.000650041 -0.000044152 -0.001019664 9 1 0.000021812 -0.000001427 -0.000028946 10 1 -0.000038065 -0.000002335 0.000056707 11 1 -0.000038062 0.000002335 0.000056701 12 1 0.000021812 0.000001427 -0.000028947 13 1 0.000059244 0.000011480 -0.000088794 14 1 0.000059238 -0.000011480 -0.000088784 15 1 0.000057112 -0.000005671 -0.000103089 16 1 0.000057107 0.000005672 -0.000103081 17 8 -0.001274089 -0.000000009 0.001168996 18 8 -0.000260712 -0.000000007 0.000514928 19 16 -0.001025538 0.000000016 0.001842883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842883 RMS 0.000467288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770504 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86250 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760666 -0.744229 -0.775833 2 6 0 0.760666 0.744229 -0.775833 3 6 0 1.881461 1.416445 -0.096431 4 6 0 2.884746 0.729055 0.482103 5 6 0 2.884746 -0.729056 0.482103 6 6 0 1.881461 -1.416445 -0.096432 7 6 0 -0.208117 -1.473821 -1.356243 8 6 0 -0.208117 1.473822 -1.356242 9 1 0 1.862074 2.506589 -0.092666 10 1 0 3.718634 1.229231 0.973084 11 1 0 3.718634 -1.229232 0.973083 12 1 0 1.862074 -2.506589 -0.092668 13 1 0 -1.036423 -1.056786 -1.912741 14 1 0 -1.036423 1.056787 -1.912740 15 1 0 -0.220404 2.554605 -1.345821 16 1 0 -0.220404 -2.554604 -1.345823 17 8 0 -1.495458 -0.000001 1.913397 18 8 0 -3.139154 0.000001 -0.160817 19 16 0 -1.946553 0.000000 0.584099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440645 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149367 2.786708 4.234370 4.929510 4.606327 14 H 2.786708 2.149367 3.455774 4.606327 4.929510 15 H 3.488508 2.136550 2.697076 4.039294 4.875007 16 H 2.136550 3.488508 4.663480 4.875007 4.039294 17 O 3.588304 3.588304 4.177237 4.665437 4.665437 18 O 4.017551 4.017550 5.216994 6.101822 6.101822 19 S 3.119668 3.119668 4.138010 4.887062 4.887062 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947644 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305811 4.572194 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013178 4.305694 13 H 3.455774 1.081526 2.720249 4.940809 6.013686 14 H 4.234370 2.720249 1.081526 3.716971 5.564916 15 H 4.663480 4.028459 1.080903 2.430929 4.759197 16 H 2.697076 1.080903 4.028458 5.614516 5.933866 17 O 4.177236 3.810504 3.810504 4.645460 5.438929 18 O 5.216994 3.491729 3.491728 5.594632 7.058753 19 S 4.138010 2.993198 2.993198 4.609408 5.810049 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564916 3.716971 0.000000 14 H 6.013687 4.940809 2.113572 0.000000 15 H 5.933866 5.614516 3.745588 1.797427 0.000000 16 H 4.759197 2.430929 1.797427 3.745588 5.109209 17 O 5.438929 4.645460 3.995853 3.995852 4.332929 18 O 7.058753 5.594632 2.933857 2.933856 4.055778 19 S 5.810049 4.609408 2.859955 2.859954 3.637333 16 17 18 19 16 H 0.000000 17 O 4.332929 0.000000 18 O 4.055779 2.646526 0.000000 19 S 3.637333 1.403753 1.406127 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): 1.6768846 0.6329193 0.6223840 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 329.9723342855 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 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) = -0.100915608846E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000421784 -0.000005410 -0.000605384 2 6 0.000421773 0.000005411 -0.000605362 3 6 0.000198801 -0.000010959 -0.000220399 4 6 -0.000124108 0.000011523 0.000275639 5 6 -0.000124120 -0.000011522 0.000275663 6 6 0.000198811 0.000010958 -0.000220422 7 6 0.000604745 0.000036365 -0.000936576 8 6 0.000604751 -0.000036362 -0.000936588 9 1 0.000020448 -0.000001502 -0.000026871 10 1 -0.000035716 -0.000002272 0.000051069 11 1 -0.000035719 0.000002272 0.000051077 12 1 0.000020447 0.000001502 -0.000026870 13 1 0.000055867 0.000009327 -0.000083509 14 1 0.000055876 -0.000009327 -0.000083522 15 1 0.000052881 -0.000004610 -0.000093114 16 1 0.000052889 0.000004609 -0.000093125 17 8 -0.001212320 0.000000010 0.001093275 18 8 -0.000228861 0.000000003 0.000464967 19 16 -0.000948226 -0.000000015 0.001720052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720052 RMS 0.000434911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991408 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10681 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766104 -0.744233 -0.783734 2 6 0 0.766104 0.744233 -0.783733 3 6 0 1.883885 1.416477 -0.099386 4 6 0 2.883326 0.729069 0.485725 5 6 0 2.883326 -0.729069 0.485724 6 6 0 1.883885 -1.416477 -0.099387 7 6 0 -0.200265 -1.473417 -1.368474 8 6 0 -0.200265 1.473418 -1.368473 9 1 0 1.865131 2.506630 -0.096860 10 1 0 3.714332 1.229213 0.981591 11 1 0 3.714332 -1.229214 0.981590 12 1 0 1.865131 -2.506630 -0.096861 13 1 0 -1.027846 -1.055167 -1.925087 14 1 0 -1.027846 1.055168 -1.925087 15 1 0 -0.212264 2.554154 -1.360088 16 1 0 -0.212264 -2.554153 -1.360090 17 8 0 -1.507373 -0.000001 1.924259 18 8 0 -3.141341 0.000001 -0.156374 19 16 0 -1.951203 0.000000 0.592460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674322 8 C 2.488728 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923153 3.441784 2.129753 13 H 2.148865 2.785459 4.233247 4.928770 4.606041 14 H 2.785459 2.148865 3.455705 4.606041 4.928770 15 H 3.488373 2.136633 2.697687 4.039881 4.875372 16 H 2.136633 3.488373 4.663595 4.875372 4.039881 17 O 3.613282 3.613282 4.195495 4.677517 4.677517 18 O 4.026859 4.026858 5.221355 6.102495 6.102495 19 S 3.135530 3.135530 4.146439 4.890359 4.890359 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923153 4.660863 2.636360 0.000000 10 H 3.393925 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718170 4.939447 6.012938 14 H 4.233247 2.718170 1.081499 3.717320 5.564828 15 H 4.663595 4.027598 1.080835 2.431784 4.759946 16 H 2.697687 1.080835 4.027598 5.614521 5.934264 17 O 4.195495 3.836870 3.836871 4.662822 5.446632 18 O 5.221356 3.505720 3.505719 5.599241 7.057350 19 S 4.146439 3.013636 3.013636 4.617658 5.810394 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564829 3.717320 0.000000 14 H 6.012938 4.939447 2.110335 0.000000 15 H 5.934264 5.614521 3.743206 1.797597 0.000000 16 H 4.759946 2.431784 1.797597 3.743206 5.108307 17 O 5.446632 4.662822 4.020048 4.020048 4.357517 18 O 7.057350 5.599242 2.951031 2.951031 4.068429 19 S 5.810394 4.617658 2.881667 2.881668 3.655141 16 17 18 19 16 H 0.000000 17 O 4.357517 0.000000 18 O 4.068431 2.645541 0.000000 19 S 3.655141 1.403807 1.406123 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): 1.6656910 0.6299272 0.6210887 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 329.6670123716 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 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) = -0.102866972613E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-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 0.000393952 -0.000005184 -0.000561920 2 6 0.000393958 0.000005183 -0.000561934 3 6 0.000185785 -0.000011326 -0.000205040 4 6 -0.000113646 0.000011058 0.000245376 5 6 -0.000113639 -0.000011060 0.000245359 6 6 0.000185782 0.000011328 -0.000205027 7 6 0.000565167 0.000030146 -0.000864021 8 6 0.000565164 -0.000030147 -0.000864013 9 1 0.000019015 -0.000001517 -0.000024688 10 1 -0.000033247 -0.000002188 0.000045815 11 1 -0.000033245 0.000002189 0.000045808 12 1 0.000019016 0.000001517 -0.000024689 13 1 0.000052958 0.000007584 -0.000078795 14 1 0.000052951 -0.000007583 -0.000078786 15 1 0.000049265 -0.000003771 -0.000084683 16 1 0.000049259 0.000003772 -0.000084676 17 8 -0.001153072 0.000000000 0.001024391 18 8 -0.000199269 0.000000001 0.000417392 19 16 -0.000886155 -0.000000001 0.001614133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614133 RMS 0.000406198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004166549 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35112 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771549 -0.744236 -0.791594 2 6 0 0.771549 0.744236 -0.791594 3 6 0 1.886307 1.416503 -0.102331 4 6 0 2.881953 0.729081 0.489182 5 6 0 2.881953 -0.729082 0.489182 6 6 0 1.886307 -1.416503 -0.102332 7 6 0 -0.192390 -1.473067 -1.380597 8 6 0 -0.192390 1.473068 -1.380596 9 1 0 1.868168 2.506663 -0.100976 10 1 0 3.710104 1.229197 0.989821 11 1 0 3.710104 -1.229198 0.989820 12 1 0 1.868168 -2.506663 -0.100978 13 1 0 -1.019131 -1.053726 -1.937587 14 1 0 -1.019131 1.053727 -1.937586 15 1 0 -0.204119 2.553756 -1.374038 16 1 0 -0.204119 -2.553755 -1.374039 17 8 0 -1.519515 -0.000001 1.935201 18 8 0 -3.143387 0.000001 -0.152118 19 16 0 -1.955881 0.000000 0.600881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.148399 2.784331 4.232229 4.928089 4.605763 14 H 2.784331 2.148399 3.455624 4.605763 4.928089 15 H 3.488254 2.136710 2.698233 4.040404 4.875700 16 H 2.136710 3.488254 4.663698 4.875700 4.040404 17 O 3.638443 3.638444 4.213982 4.689930 4.689930 18 O 4.036030 4.036030 5.225589 6.103076 6.103077 19 S 3.151467 3.151467 4.154925 4.893738 4.893738 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946136 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716326 4.938219 6.012247 14 H 4.232229 2.716326 1.081474 3.717614 5.564725 15 H 4.663698 4.026846 1.080772 2.432545 4.760612 16 H 2.698233 1.080772 4.026846 5.614526 5.934619 17 O 4.213981 3.863380 3.863380 4.680361 5.454685 18 O 5.225589 3.519584 3.519584 5.603718 7.055869 19 S 4.154924 3.034153 3.034153 4.625939 5.810817 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717614 0.000000 14 H 6.012247 4.938219 2.107453 0.000000 15 H 5.934619 5.614526 3.741091 1.797754 0.000000 16 H 4.760612 2.432545 1.797754 3.741091 5.107512 17 O 5.454685 4.680360 4.044651 4.044651 4.382123 18 O 7.055869 5.603718 2.968282 2.968281 4.080937 19 S 5.810817 4.625939 2.903731 2.903731 3.672961 16 17 18 19 16 H 0.000000 17 O 4.382122 0.000000 18 O 4.080938 2.644591 0.000000 19 S 3.672961 1.403861 1.406121 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): 1.6546378 0.6269366 0.6197669 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 329.3625358401 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 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) = -0.104687963811E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368359 -0.000005081 -0.000521888 2 6 0.000368358 0.000005083 -0.000521881 3 6 0.000173418 -0.000011414 -0.000190322 4 6 -0.000102863 0.000010484 0.000217477 5 6 -0.000102865 -0.000010484 0.000217482 6 6 0.000173418 0.000011413 -0.000190328 7 6 0.000530447 0.000025226 -0.000800423 8 6 0.000530447 -0.000025225 -0.000800426 9 1 0.000017594 -0.000001488 -0.000022539 10 1 -0.000030756 -0.000002091 0.000040991 11 1 -0.000030756 0.000002091 0.000040993 12 1 0.000017594 0.000001488 -0.000022539 13 1 0.000050415 0.000006170 -0.000074515 14 1 0.000050418 -0.000006172 -0.000074519 15 1 0.000046123 -0.000003107 -0.000077468 16 1 0.000046126 0.000003107 -0.000077471 17 8 -0.001097741 0.000000004 0.000962104 18 8 -0.000172248 0.000000001 0.000373488 19 16 -0.000835488 -0.000000006 0.001521780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521780 RMS 0.000380754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294471 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59543 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776994 -0.744237 -0.799397 2 6 0 0.776994 0.744237 -0.799396 3 6 0 1.888723 1.416524 -0.105251 4 6 0 2.880643 0.729092 0.492461 5 6 0 2.880643 -0.729092 0.492460 6 6 0 1.888723 -1.416524 -0.105252 7 6 0 -0.184485 -1.472766 -1.392624 8 6 0 -0.184485 1.472767 -1.392623 9 1 0 1.871166 2.506689 -0.104985 10 1 0 3.705979 1.229182 0.997742 11 1 0 3.705979 -1.229182 0.997741 12 1 0 1.871166 -2.506689 -0.104986 13 1 0 -1.010275 -1.052442 -1.950238 14 1 0 -1.010275 1.052443 -1.950237 15 1 0 -0.195957 2.553407 -1.387709 16 1 0 -0.195957 -2.553406 -1.387710 17 8 0 -1.531863 -0.000001 1.946214 18 8 0 -3.145285 0.000001 -0.148064 19 16 0 -1.960606 0.000000 0.609371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147965 2.783311 4.231306 4.927461 4.605493 14 H 2.783311 2.147965 3.455534 4.605493 4.927461 15 H 3.488151 2.136782 2.698720 4.040870 4.875993 16 H 2.136782 3.488151 4.663790 4.875993 4.040870 17 O 3.663753 3.663753 4.232666 4.702678 4.702678 18 O 4.045046 4.045045 5.229685 6.103577 6.103577 19 S 3.167486 3.167486 4.163479 4.897238 4.897237 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 3.455534 1.081450 2.714690 4.937112 6.011609 14 H 4.231306 2.714690 1.081450 3.717861 5.564609 15 H 4.663790 4.026192 1.080712 2.433221 4.761203 16 H 2.698720 1.080712 4.026192 5.614530 5.934936 17 O 4.232666 3.890026 3.890027 4.698034 5.463102 18 O 5.229685 3.533314 3.533313 5.608041 7.054331 19 S 4.163479 3.054772 3.054772 4.634250 5.811361 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564609 3.717861 0.000000 14 H 6.011609 4.937112 2.104884 0.000000 15 H 5.934936 5.614530 3.739210 1.797900 0.000000 16 H 4.761203 2.433221 1.797900 3.739210 5.106813 17 O 5.463102 4.698033 4.069647 4.069647 4.406765 18 O 7.054331 5.608042 2.985588 2.985587 4.093303 19 S 5.811360 4.634250 2.926151 2.926151 3.690827 16 17 18 19 16 H 0.000000 17 O 4.406765 0.000000 18 O 4.093305 2.643697 0.000000 19 S 3.690827 1.403913 1.406120 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): 1.6437320 0.6239461 0.6184167 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 329.0589618951 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 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) = -0.106392962808E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000345113 -0.000005052 -0.000485523 2 6 0.000345119 0.000005050 -0.000485537 3 6 0.000161974 -0.000011295 -0.000176732 4 6 -0.000092254 0.000009828 0.000192257 5 6 -0.000092247 -0.000009828 0.000192245 6 6 0.000161967 0.000011296 -0.000176718 7 6 0.000499878 0.000021335 -0.000744494 8 6 0.000499874 -0.000021335 -0.000744487 9 1 0.000016243 -0.000001432 -0.000020519 10 1 -0.000028344 -0.000001985 0.000036664 11 1 -0.000028343 0.000001985 0.000036660 12 1 0.000016242 0.000001432 -0.000020518 13 1 0.000048198 0.000005027 -0.000070631 14 1 0.000048192 -0.000005026 -0.000070623 15 1 0.000043386 -0.000002581 -0.000071271 16 1 0.000043380 0.000002581 -0.000071265 17 8 -0.001047136 -0.000000008 0.000906051 18 8 -0.000147955 -0.000000004 0.000334019 19 16 -0.000793286 0.000000011 0.001440424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440424 RMS 0.000358225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380961 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83974 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782433 -0.744237 -0.807129 2 6 0 0.782433 0.744237 -0.807129 3 6 0 1.891129 1.416539 -0.108140 4 6 0 2.879408 0.729101 0.495552 5 6 0 2.879408 -0.729102 0.495552 6 6 0 1.891129 -1.416539 -0.108140 7 6 0 -0.176549 -1.472506 -1.404559 8 6 0 -0.176549 1.472507 -1.404558 9 1 0 1.874116 2.506708 -0.108869 10 1 0 3.701977 1.229168 1.005339 11 1 0 3.701977 -1.229169 1.005338 12 1 0 1.874116 -2.506708 -0.108870 13 1 0 -1.001277 -1.051297 -1.963032 14 1 0 -1.001277 1.051299 -1.963031 15 1 0 -0.187775 2.553100 -1.401131 16 1 0 -0.187775 -2.553099 -1.401133 17 8 0 -1.544408 -0.000001 1.957291 18 8 0 -3.147036 0.000001 -0.144218 19 16 0 -1.965391 0.000000 0.617935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.147562 2.782388 4.230468 4.926883 4.605232 14 H 2.782388 2.147562 3.455436 4.605232 4.926883 15 H 3.488061 2.136849 2.699155 4.041285 4.876255 16 H 2.136849 3.488061 4.663872 4.876255 4.041285 17 O 3.689186 3.689186 4.251529 4.715762 4.715762 18 O 4.053896 4.053895 5.233640 6.104009 6.104009 19 S 3.183588 3.183588 4.172111 4.900881 4.900881 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393932 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713237 4.936113 6.011019 14 H 4.230468 2.713238 1.081428 3.718067 5.564482 15 H 4.663872 4.025622 1.080657 2.433822 4.761729 16 H 2.699155 1.080657 4.025622 5.614533 5.935218 17 O 4.251529 3.916803 3.916803 4.715815 5.471893 18 O 5.233641 3.546904 3.546904 5.612201 7.052752 19 S 4.172111 3.075501 3.075501 4.642590 5.812056 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011019 4.936113 2.102596 0.000000 15 H 5.935218 5.614533 3.737539 1.798034 0.000000 16 H 4.761729 2.433822 1.798034 3.737539 5.106198 17 O 5.471893 4.715815 4.095015 4.095015 4.431453 18 O 7.052752 5.612202 3.002931 3.002930 4.105529 19 S 5.812056 4.642590 2.948921 2.948920 3.708755 16 17 18 19 16 H 0.000000 17 O 4.431452 0.000000 18 O 4.105530 2.642870 0.000000 19 S 3.708755 1.403959 1.406116 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): 1.6329816 0.6209547 0.6170364 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 328.7563672391 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 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) = -0.107995084902E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324249 -0.000005055 -0.000452917 2 6 0.000324238 0.000005057 -0.000452895 3 6 0.000151580 -0.000011036 -0.000164446 4 6 -0.000082150 0.000009144 0.000169754 5 6 -0.000082160 -0.000009144 0.000169774 6 6 0.000151588 0.000011036 -0.000164465 7 6 0.000472843 0.000018270 -0.000695159 8 6 0.000472849 -0.000018268 -0.000695171 9 1 0.000015003 -0.000001358 -0.000018697 10 1 -0.000026068 -0.000001879 0.000032823 11 1 -0.000026071 0.000001879 0.000032829 12 1 0.000015003 0.000001358 -0.000018698 13 1 0.000046237 0.000004093 -0.000067061 14 1 0.000046247 -0.000004095 -0.000067075 15 1 0.000040972 -0.000002158 -0.000065893 16 1 0.000040981 0.000002157 -0.000065903 17 8 -0.001001561 0.000000014 0.000855704 18 8 -0.000126384 0.000000002 0.000299279 19 16 -0.000757395 -0.000000017 0.001368215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368215 RMS 0.000338290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437788 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08405 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787866 -0.744235 -0.814786 2 6 0 0.787865 0.744236 -0.814785 3 6 0 1.893526 1.416550 -0.110992 4 6 0 2.878255 0.729109 0.498456 5 6 0 2.878255 -0.729110 0.498456 6 6 0 1.893526 -1.416550 -0.110993 7 6 0 -0.168582 -1.472282 -1.416404 8 6 0 -0.168582 1.472283 -1.416403 9 1 0 1.877015 2.506721 -0.112624 10 1 0 3.698108 1.229155 1.012609 11 1 0 3.698108 -1.229156 1.012608 12 1 0 1.877015 -2.506721 -0.112626 13 1 0 -0.992144 -1.050277 -1.975956 14 1 0 -0.992144 1.050279 -1.975956 15 1 0 -0.179570 2.552830 -1.414324 16 1 0 -0.179570 -2.552829 -1.414325 17 8 0 -1.557141 -0.000001 1.968422 18 8 0 -3.148643 0.000001 -0.140575 19 16 0 -1.970240 0.000000 0.626570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781552 4.229707 4.926350 4.604981 14 H 2.781552 2.147187 3.455335 4.604981 4.926350 15 H 3.487982 2.136912 2.699543 4.041655 4.876489 16 H 2.136912 3.487982 4.663944 4.876489 4.041655 17 O 3.714725 3.714725 4.270560 4.729179 4.729179 18 O 4.062579 4.062579 5.237457 6.104380 6.104381 19 S 3.199771 3.199771 4.180826 4.904683 4.904683 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 4.660127 2.637114 0.000000 10 H 3.393929 5.305578 4.572800 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 H 3.455335 1.081407 2.711949 4.935212 6.010474 14 H 4.229707 2.711949 1.081407 3.718239 5.564349 15 H 4.663944 4.025128 1.080605 2.434356 4.762195 16 H 2.699543 1.080605 4.025128 5.614536 5.935470 17 O 4.270560 3.943698 3.943698 4.733691 5.481062 18 O 5.237458 3.560354 3.560353 5.616197 7.051146 19 S 4.180826 3.096341 3.096341 4.650960 5.812918 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010474 4.935212 2.100556 0.000000 15 H 5.935470 5.614536 3.736053 1.798157 0.000000 16 H 4.762195 2.434356 1.798157 3.736053 5.105659 17 O 5.481062 4.733691 4.120731 4.120731 4.456188 18 O 7.051146 5.616198 3.020297 3.020297 4.117616 19 S 5.812918 4.650960 2.972018 2.972019 3.726753 16 17 18 19 16 H 0.000000 17 O 4.456188 0.000000 18 O 4.117618 2.642110 0.000000 19 S 3.726753 1.404001 1.406110 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): 1.6223942 0.6179622 0.6156249 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 328.4548434569 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 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) = -0.109506161101E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 0.000305638 -0.000005098 -0.000423848 2 6 0.000305654 0.000005096 -0.000423877 3 6 0.000142348 -0.000010704 -0.000153662 4 6 -0.000072834 0.000008475 0.000150000 5 6 -0.000072822 -0.000008477 0.000149976 6 6 0.000142340 0.000010705 -0.000153639 7 6 0.000448875 0.000015855 -0.000651574 8 6 0.000448866 -0.000015857 -0.000651558 9 1 0.000013894 -0.000001279 -0.000017091 10 1 -0.000023975 -0.000001771 0.000029463 11 1 -0.000023971 0.000001771 0.000029456 12 1 0.000013893 0.000001279 -0.000017089 13 1 0.000044518 0.000003338 -0.000063796 14 1 0.000044506 -0.000003336 -0.000063779 15 1 0.000038847 -0.000001817 -0.000061226 16 1 0.000038836 0.000001818 -0.000061213 17 8 -0.000960959 -0.000000010 0.000810537 18 8 -0.000107435 -0.000000001 0.000269225 19 16 -0.000726221 0.000000011 0.001303694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303694 RMS 0.000320647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004476221 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32836 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793290 -0.744232 -0.822364 2 6 0 0.793290 0.744233 -0.822364 3 6 0 1.895916 1.416557 -0.113812 4 6 0 2.877187 0.729117 0.501176 5 6 0 2.877187 -0.729117 0.501175 6 6 0 1.895916 -1.416557 -0.113812 7 6 0 -0.160588 -1.472090 -1.428159 8 6 0 -0.160588 1.472091 -1.428158 9 1 0 1.879863 2.506729 -0.116256 10 1 0 3.694377 1.229143 1.019558 11 1 0 3.694377 -1.229144 1.019557 12 1 0 1.879862 -2.506729 -0.116257 13 1 0 -0.982884 -1.049368 -1.988992 14 1 0 -0.982885 1.049369 -1.988991 15 1 0 -0.171346 2.552593 -1.427301 16 1 0 -0.171346 -2.552592 -1.427303 17 8 0 -1.570059 -0.000001 1.979599 18 8 0 -3.150112 0.000001 -0.137124 19 16 0 -1.975154 0.000000 0.635270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780795 4.229017 4.925860 4.604741 14 H 2.780795 2.146840 3.455231 4.604742 4.925860 15 H 3.487912 2.136969 2.699889 4.041985 4.876699 16 H 2.136969 3.487912 4.664009 4.876699 4.041985 17 O 3.740361 3.740361 4.289754 4.742926 4.742926 18 O 4.071100 4.071100 5.241143 6.104701 6.104701 19 S 3.216032 3.216032 4.189623 4.908646 4.908646 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923321 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455231 1.081387 2.710804 4.934399 6.009972 14 H 4.229017 2.710804 1.081387 3.718381 5.564213 15 H 4.664009 4.024698 1.080556 2.434830 4.762610 16 H 2.699890 1.080556 4.024698 5.614538 5.935694 17 O 4.289754 3.970702 3.970702 4.751660 5.490607 18 O 5.241143 3.573665 3.573664 5.620033 7.049521 19 S 4.189623 3.117281 3.117281 4.659360 5.813954 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009972 4.934399 2.098737 0.000000 15 H 5.935694 5.614538 3.734731 1.798270 0.000000 16 H 4.762610 2.434831 1.798270 3.734731 5.105185 17 O 5.490607 4.751658 4.146765 4.146764 4.480972 18 O 7.049521 5.620034 3.037674 3.037673 4.129568 19 S 5.813954 4.659360 2.995417 2.995416 3.744818 16 17 18 19 16 H 0.000000 17 O 4.480971 0.000000 18 O 4.129569 2.641417 0.000000 19 S 3.744817 1.404037 1.406101 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): 1.6119768 0.6149688 0.6141815 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 328.1544929640 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 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) = -0.110936722352E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 0.000289169 -0.000005131 -0.000398168 2 6 0.000289148 0.000005132 -0.000398130 3 6 0.000134235 -0.000010325 -0.000144231 4 6 -0.000064390 0.000007864 0.000132715 5 6 -0.000064404 -0.000007861 0.000132742 6 6 0.000134245 0.000010324 -0.000144259 7 6 0.000427525 0.000013964 -0.000612926 8 6 0.000427537 -0.000013961 -0.000612947 9 1 0.000012920 -0.000001202 -0.000015699 10 1 -0.000022083 -0.000001673 0.000026525 11 1 -0.000022087 0.000001673 0.000026534 12 1 0.000012921 0.000001202 -0.000015701 13 1 0.000042959 0.000002719 -0.000060744 14 1 0.000042973 -0.000002722 -0.000060765 15 1 0.000036932 -0.000001544 -0.000057113 16 1 0.000036945 0.000001543 -0.000057128 17 8 -0.000924980 0.000000014 0.000769969 18 8 -0.000090894 0.000000001 0.000243556 19 16 -0.000698671 -0.000000016 0.001245769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245769 RMS 0.000305012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509955 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57267 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798707 -0.744228 -0.829867 2 6 0 0.798707 0.744229 -0.829866 3 6 0 1.898301 1.416561 -0.116600 4 6 0 2.876204 0.729123 0.503720 5 6 0 2.876204 -0.729123 0.503719 6 6 0 1.898301 -1.416561 -0.116602 7 6 0 -0.152570 -1.471925 -1.439823 8 6 0 -0.152570 1.471926 -1.439823 9 1 0 1.882665 2.506733 -0.119773 10 1 0 3.690783 1.229132 1.026201 11 1 0 3.690783 -1.229133 1.026200 12 1 0 1.882665 -2.506733 -0.119775 13 1 0 -0.973509 -1.048555 -2.002118 14 1 0 -0.973508 1.048556 -2.002119 15 1 0 -0.163106 2.552385 -1.440074 16 1 0 -0.163106 -2.552384 -1.440076 17 8 0 -1.583159 -0.000001 1.990813 18 8 0 -3.151451 0.000001 -0.133850 19 16 0 -1.980130 0.000000 0.644029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780108 4.228389 4.925409 4.604514 14 H 2.780108 2.146518 3.455126 4.604514 4.925409 15 H 3.487850 2.137022 2.700199 4.042279 4.876887 16 H 2.137022 3.487850 4.664066 4.876887 4.042279 17 O 3.766085 3.766085 4.309107 4.756994 4.756994 18 O 4.079469 4.079469 5.244706 6.104976 6.104977 19 S 3.232365 3.232365 4.198503 4.912768 4.912768 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709786 4.933663 6.009509 14 H 4.228389 2.709786 1.081369 3.718499 5.564076 15 H 4.664066 4.024324 1.080510 2.435253 4.762979 16 H 2.700199 1.080510 4.024324 5.614539 5.935894 17 O 4.309108 3.997801 3.997801 4.769720 5.500520 18 O 5.244706 3.586840 3.586839 5.623720 7.047883 19 S 4.198504 3.138308 3.138309 4.667793 5.815159 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009509 4.933663 2.097111 0.000000 15 H 5.935894 5.614539 3.733552 1.798373 0.000000 16 H 4.762979 2.435253 1.798373 3.733552 5.104768 17 O 5.500519 4.769720 4.173085 4.173086 4.505797 18 O 7.047883 5.623721 3.055050 3.055050 4.141387 19 S 5.815159 4.667793 3.019081 3.019082 3.762942 16 17 18 19 16 H 0.000000 17 O 4.505797 0.000000 18 O 4.141389 2.640782 0.000000 19 S 3.762942 1.404070 1.406090 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): 1.6017353 0.6127059 0.6119751 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 327.8554247919 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 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) = -0.112296012287E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 0.000274587 -0.000005167 -0.000375430 2 6 0.000274608 0.000005166 -0.000375467 3 6 0.000127180 -0.000009940 -0.000136161 4 6 -0.000056911 0.000007290 0.000117781 5 6 -0.000056896 -0.000007293 0.000117751 6 6 0.000127171 0.000009942 -0.000136132 7 6 0.000408442 0.000012469 -0.000578603 8 6 0.000408431 -0.000012471 -0.000578582 9 1 0.000012076 -0.000001131 -0.000014507 10 1 -0.000020400 -0.000001579 0.000024000 11 1 -0.000020396 0.000001579 0.000023991 12 1 0.000012075 0.000001131 -0.000014505 13 1 0.000041575 0.000002223 -0.000057949 14 1 0.000041560 -0.000002220 -0.000057925 15 1 0.000035242 -0.000001322 -0.000053531 16 1 0.000035229 0.000001323 -0.000053515 17 8 -0.000893111 -0.000000013 0.000733442 18 8 -0.000076515 0.000000001 0.000221799 19 16 -0.000673946 0.000000012 0.001193545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193545 RMS 0.000291117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542410 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81698 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804120 -0.744223 -0.837296 2 6 0 0.804120 0.744224 -0.837296 3 6 0 1.900685 1.416562 -0.119365 4 6 0 2.875303 0.729129 0.506098 5 6 0 2.875303 -0.729129 0.506097 6 6 0 1.900685 -1.416562 -0.119366 7 6 0 -0.144532 -1.471783 -1.451396 8 6 0 -0.144532 1.471784 -1.451394 9 1 0 1.885428 2.506734 -0.123191 10 1 0 3.687320 1.229122 1.032557 11 1 0 3.687320 -1.229123 1.032556 12 1 0 1.885428 -2.506734 -0.123192 13 1 0 -0.964029 -1.047827 -2.015317 14 1 0 -0.964029 1.047829 -2.015315 15 1 0 -0.154855 2.552201 -1.452652 16 1 0 -0.154855 -2.552200 -1.452653 17 8 0 -1.596437 -0.000001 2.002057 18 8 0 -3.152667 0.000001 -0.130734 19 16 0 -1.985163 0.000000 0.652839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146219 2.779484 4.227817 4.924995 4.604299 14 H 2.779484 2.146219 3.455023 4.604299 4.924995 15 H 3.487794 2.137072 2.700476 4.042542 4.877056 16 H 2.137072 3.487794 4.664116 4.877056 4.042542 17 O 3.791895 3.791895 4.328620 4.771371 4.771371 18 O 4.087696 4.087696 5.248156 6.105211 6.105211 19 S 3.248764 3.248764 4.207465 4.917041 4.917041 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455023 1.081352 2.708879 4.932996 6.009083 14 H 4.227817 2.708879 1.081352 3.718595 5.563941 15 H 4.664116 4.023997 1.080467 2.435629 4.763308 16 H 2.700476 1.080467 4.023997 5.614538 5.936074 17 O 4.328619 4.024985 4.024985 4.787879 5.510786 18 O 5.248156 3.599885 3.599884 5.627270 7.046233 19 S 4.207465 3.159410 3.159410 4.676261 5.816527 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009083 4.932996 2.095656 0.000000 15 H 5.936074 5.614538 3.732500 1.798469 0.000000 16 H 4.763308 2.435629 1.798469 3.732500 5.104400 17 O 5.510786 4.787878 4.199663 4.199663 4.530663 18 O 7.046233 5.627270 3.072415 3.072413 4.153079 19 S 5.816527 4.676260 3.042978 3.042977 3.781117 16 17 18 19 16 H 0.000000 17 O 4.530662 0.000000 18 O 4.153080 2.640199 0.000000 19 S 3.781117 1.404099 1.406077 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): 1.5916743 0.6111983 0.6089819 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 327.5577475228 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 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) = -0.113592023055E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 0.000261711 -0.000005189 -0.000355408 2 6 0.000261691 0.000005190 -0.000355371 3 6 0.000121051 -0.000009570 -0.000129144 4 6 -0.000050331 0.000006806 0.000104793 5 6 -0.000050345 -0.000006804 0.000104823 6 6 0.000121058 0.000009569 -0.000129170 7 6 0.000391272 0.000011298 -0.000547935 8 6 0.000391283 -0.000011295 -0.000547955 9 1 0.000011348 -0.000001067 -0.000013497 10 1 -0.000018908 -0.000001497 0.000021797 11 1 -0.000018911 0.000001497 0.000021805 12 1 0.000011348 0.000001067 -0.000013500 13 1 0.000040283 0.000001815 -0.000055308 14 1 0.000040297 -0.000001818 -0.000055331 15 1 0.000033691 -0.000001145 -0.000050333 16 1 0.000033704 0.000001144 -0.000050348 17 8 -0.000864791 0.000000016 0.000700373 18 8 -0.000063984 -0.000000001 0.000203458 19 16 -0.000651469 -0.000000016 0.001146253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146253 RMS 0.000278711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590290 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06129 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809529 -0.744217 -0.844659 2 6 0 0.809529 0.744218 -0.844658 3 6 0 1.903070 1.416561 -0.122110 4 6 0 2.874480 0.729133 0.508322 5 6 0 2.874480 -0.729134 0.508321 6 6 0 1.903070 -1.416561 -0.122111 7 6 0 -0.136477 -1.471659 -1.462875 8 6 0 -0.136477 1.471660 -1.462874 9 1 0 1.888159 2.506731 -0.126523 10 1 0 3.683979 1.229113 1.038647 11 1 0 3.683978 -1.229113 1.038646 12 1 0 1.888159 -2.506731 -0.126525 13 1 0 -0.954458 -1.047174 -2.028565 14 1 0 -0.954458 1.047175 -2.028565 15 1 0 -0.146599 2.552037 -1.465044 16 1 0 -0.146598 -2.552036 -1.465046 17 8 0 -1.609890 -0.000001 2.013322 18 8 0 -3.153768 0.000001 -0.127760 19 16 0 -1.990247 0.000000 0.661693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227296 4.924614 4.604097 14 H 2.778915 2.145942 3.454921 4.604097 4.924614 15 H 3.487743 2.137117 2.700726 4.042779 4.877209 16 H 2.137117 3.487743 4.664159 4.877209 4.042779 17 O 3.817787 3.817787 4.348287 4.786045 4.786045 18 O 4.095794 4.095794 5.251503 6.105408 6.105408 19 S 3.265226 3.265226 4.216504 4.921455 4.921455 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 3.454921 1.081336 2.708066 4.932391 6.008691 14 H 4.227295 2.708066 1.081336 3.718674 5.563810 15 H 4.664159 4.023709 1.080427 2.435965 4.763603 16 H 2.700726 1.080427 4.023709 5.614536 5.936235 17 O 4.348288 4.052242 4.052242 4.806140 5.521390 18 O 5.251504 3.612805 3.612804 5.630695 7.044572 19 S 4.216505 3.180571 3.180571 4.684764 5.818045 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008690 4.932390 2.094349 0.000000 15 H 5.936235 5.614536 3.731556 1.798556 0.000000 16 H 4.763603 2.435965 1.798556 3.731556 5.104073 17 O 5.521390 4.806141 4.226466 4.226466 4.555562 18 O 7.044572 5.630696 3.089757 3.089757 4.164647 19 S 5.818044 4.684764 3.067070 3.067071 3.799335 16 17 18 19 16 H 0.000000 17 O 4.555562 0.000000 18 O 4.164648 2.639658 0.000000 19 S 3.799334 1.404127 1.406065 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): 1.5817969 0.6096591 0.6059902 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 327.2615672231 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 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) = -0.114831557696E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250259 -0.000005189 -0.000337576 2 6 0.000250280 0.000005188 -0.000337613 3 6 0.000115723 -0.000009216 -0.000123164 4 6 -0.000044640 0.000006364 0.000093617 5 6 -0.000044628 -0.000006366 0.000093592 6 6 0.000115718 0.000009217 -0.000123142 7 6 0.000375725 0.000010368 -0.000520446 8 6 0.000375714 -0.000010371 -0.000520427 9 1 0.000010725 -0.000001013 -0.000012644 10 1 -0.000017607 -0.000001420 0.000019901 11 1 -0.000017603 0.000001420 0.000019894 12 1 0.000010724 0.000001013 -0.000012640 13 1 0.000039117 0.000001488 -0.000052886 14 1 0.000039104 -0.000001486 -0.000052864 15 1 0.000032310 -0.000001000 -0.000047520 16 1 0.000032298 0.000001001 -0.000047507 17 8 -0.000839428 -0.000000013 0.000670239 18 8 -0.000053022 0.000000000 0.000187996 19 16 -0.000630766 0.000000013 0.001103190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103190 RMS 0.000267560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653834 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30560 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814938 -0.744210 -0.851958 2 6 0 0.814938 0.744210 -0.851958 3 6 0 1.905460 1.416558 -0.124843 4 6 0 2.873728 0.729137 0.510404 5 6 0 2.873728 -0.729138 0.510403 6 6 0 1.905460 -1.416558 -0.124843 7 6 0 -0.128409 -1.471551 -1.474262 8 6 0 -0.128410 1.471551 -1.474261 9 1 0 1.890865 2.506726 -0.129786 10 1 0 3.680749 1.229104 1.044493 11 1 0 3.680749 -1.229105 1.044492 12 1 0 1.890865 -2.506726 -0.129787 13 1 0 -0.944807 -1.046584 -2.041847 14 1 0 -0.944807 1.046585 -2.041845 15 1 0 -0.138340 2.551891 -1.477259 16 1 0 -0.138341 -2.551890 -1.477261 17 8 0 -1.623513 -0.000001 2.024602 18 8 0 -3.154761 0.000001 -0.124909 19 16 0 -1.995376 0.000000 0.670584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778396 4.226818 4.924264 4.603907 14 H 2.778396 2.145685 3.454823 4.603907 4.924264 15 H 3.487696 2.137159 2.700950 4.042993 4.877346 16 H 2.137159 3.487696 4.664197 4.877346 4.042993 17 O 3.843759 3.843759 4.368112 4.801001 4.801001 18 O 4.103773 4.103773 5.254757 6.105566 6.105566 19 S 3.281744 3.281744 4.225619 4.925999 4.925999 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707335 4.931838 6.008329 14 H 4.226818 2.707335 1.081320 3.718739 5.563683 15 H 4.664197 4.023455 1.080389 2.436267 4.763869 16 H 2.700950 1.080389 4.023455 5.614532 5.936379 17 O 4.368111 4.079563 4.079563 4.824513 5.532314 18 O 5.254757 3.625606 3.625605 5.634007 7.042896 19 S 4.225619 3.201778 3.201778 4.693308 5.819699 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008329 4.931838 2.093170 0.000000 15 H 5.936379 5.614532 3.730706 1.798636 0.000000 16 H 4.763869 2.436267 1.798636 3.730707 5.103781 17 O 5.532314 4.824512 4.253467 4.253466 4.580493 18 O 7.042897 5.634008 3.107070 3.107069 4.176097 19 S 5.819699 4.693307 3.091328 3.091327 3.817585 16 17 18 19 16 H 0.000000 17 O 4.580493 0.000000 18 O 4.176098 2.639151 0.000000 19 S 3.817585 1.404154 1.406052 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): 1.5721049 0.6080893 0.6030012 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 326.9669853148 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 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) = -0.116020316025E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 0.000240044 -0.000005179 -0.000321727 2 6 0.000240023 0.000005180 -0.000321691 3 6 0.000111055 -0.000008892 -0.000117925 4 6 -0.000039709 0.000006007 0.000083861 5 6 -0.000039718 -0.000006005 0.000083883 6 6 0.000111058 0.000008892 -0.000117945 7 6 0.000361501 0.000009635 -0.000495555 8 6 0.000361511 -0.000009632 -0.000495574 9 1 0.000010187 -0.000000965 -0.000011917 10 1 -0.000016461 -0.000001357 0.000018237 11 1 -0.000016464 0.000001356 0.000018243 12 1 0.000010187 0.000000965 -0.000011920 13 1 0.000037998 0.000001222 -0.000050575 14 1 0.000038011 -0.000001225 -0.000050596 15 1 0.000031019 -0.000000886 -0.000044978 16 1 0.000031030 0.000000885 -0.000044991 17 8 -0.000816468 0.000000014 0.000642545 18 8 -0.000043343 0.000000002 0.000174908 19 16 -0.000611460 -0.000000017 0.001063717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063717 RMS 0.000257449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738633 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54992 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820347 -0.744202 -0.859200 2 6 0 0.820347 0.744202 -0.859200 3 6 0 1.907856 1.416553 -0.127567 4 6 0 2.873042 0.729141 0.512355 5 6 0 2.873042 -0.729141 0.512355 6 6 0 1.907856 -1.416553 -0.127569 7 6 0 -0.120333 -1.471455 -1.485556 8 6 0 -0.120333 1.471456 -1.485556 9 1 0 1.893552 2.506720 -0.132992 10 1 0 3.677620 1.229095 1.050117 11 1 0 3.677620 -1.229096 1.050116 12 1 0 1.893553 -2.506720 -0.132995 13 1 0 -0.935089 -1.046049 -2.055141 14 1 0 -0.935088 1.046050 -2.055142 15 1 0 -0.130085 2.551759 -1.489307 16 1 0 -0.130085 -2.551758 -1.489308 17 8 0 -1.637302 -0.000001 2.035889 18 8 0 -3.155651 0.000001 -0.122167 19 16 0 -2.000544 -0.000001 0.679505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145447 2.777919 4.226380 4.923941 4.603729 14 H 2.777919 2.145447 3.454728 4.603729 4.923941 15 H 3.487652 2.137199 2.701154 4.043187 4.877472 16 H 2.137199 3.487652 4.664229 4.877471 4.043187 17 O 3.869809 3.869809 4.388088 4.816223 4.816223 18 O 4.111644 4.111644 5.257923 6.105685 6.105686 19 S 3.298314 3.298314 4.234806 4.930661 4.930661 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931332 6.007994 14 H 4.226380 2.706674 1.081306 3.718793 5.563561 15 H 4.664229 4.023228 1.080354 2.436540 4.764109 16 H 2.701154 1.080354 4.023228 5.614526 5.936511 17 O 4.388088 4.106940 4.106940 4.842998 5.543539 18 O 5.257923 3.638292 3.638291 5.637217 7.041201 19 S 4.234806 3.223020 3.223021 4.701892 5.821475 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007994 4.931332 2.092100 0.000000 15 H 5.936511 5.614526 3.729936 1.798710 0.000000 16 H 4.764109 2.436540 1.798710 3.729936 5.103518 17 O 5.543539 4.842999 4.280637 4.280638 4.605452 18 O 7.041202 5.637218 3.124341 3.124342 4.187432 19 S 5.821475 4.701892 3.115719 3.115720 3.835862 16 17 18 19 16 H 0.000000 17 O 4.605452 0.000000 18 O 4.187434 2.638672 0.000000 19 S 3.835862 1.404180 1.406041 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): 1.5625992 0.6064895 0.6000160 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 326.6741000929 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 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) = -0.117162975299E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000230790 -0.000005150 -0.000307377 2 6 0.000230812 0.000005150 -0.000307412 3 6 0.000106920 -0.000008598 -0.000113390 4 6 -0.000035475 0.000005679 0.000075397 5 6 -0.000035466 -0.000005681 0.000075377 6 6 0.000106918 0.000008598 -0.000113370 7 6 0.000348366 0.000009048 -0.000472883 8 6 0.000348356 -0.000009051 -0.000472864 9 1 0.000009720 -0.000000924 -0.000011301 10 1 -0.000015465 -0.000001296 0.000016787 11 1 -0.000015462 0.000001297 0.000016782 12 1 0.000009719 0.000000925 -0.000011298 13 1 0.000036962 0.000001009 -0.000048443 14 1 0.000036949 -0.000001006 -0.000048422 15 1 0.000029844 -0.000000792 -0.000042700 16 1 0.000029833 0.000000792 -0.000042689 17 8 -0.000795412 -0.000000016 0.000616852 18 8 -0.000034697 -0.000000001 0.000163744 19 16 -0.000593211 0.000000017 0.001027213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027213 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843537 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79423 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825759 -0.744193 -0.866391 2 6 0 0.825759 0.744194 -0.866391 3 6 0 1.910261 1.416546 -0.130290 4 6 0 2.872415 0.729144 0.514187 5 6 0 2.872415 -0.729144 0.514186 6 6 0 1.910261 -1.416546 -0.130290 7 6 0 -0.112252 -1.471369 -1.496760 8 6 0 -0.112252 1.471370 -1.496759 9 1 0 1.896228 2.506711 -0.136157 10 1 0 3.674582 1.229087 1.055538 11 1 0 3.674582 -1.229088 1.055537 12 1 0 1.896228 -2.506712 -0.136157 13 1 0 -0.925312 -1.045561 -2.068437 14 1 0 -0.925313 1.045562 -2.068435 15 1 0 -0.121837 2.551639 -1.501195 16 1 0 -0.121837 -2.551638 -1.501196 17 8 0 -1.651255 -0.000001 2.047180 18 8 0 -3.156442 0.000001 -0.119519 19 16 0 -2.005745 0.000000 0.688454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145225 2.777479 4.225975 4.923642 4.603563 14 H 2.777479 2.145225 3.454637 4.603563 4.923642 15 H 3.487610 2.137235 2.701340 4.043364 4.877586 16 H 2.137235 3.487610 4.664257 4.877586 4.043364 17 O 3.895936 3.895936 4.408217 4.831698 4.831698 18 O 4.119413 4.119413 5.261007 6.105763 6.105763 19 S 3.314933 3.314933 4.244061 4.935429 4.935429 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706072 4.930866 6.007685 14 H 4.225975 2.706072 1.081293 3.718838 5.563446 15 H 4.664257 4.023022 1.080321 2.436788 4.764328 16 H 2.701340 1.080321 4.023022 5.614519 5.936630 17 O 4.408217 4.134364 4.134364 4.861605 5.555048 18 O 5.261007 3.650865 3.650864 5.640332 7.039482 19 S 4.244060 3.244288 3.244288 4.710518 5.823360 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563446 3.718838 0.000000 14 H 6.007685 4.930866 2.091123 0.000000 15 H 5.936630 5.614519 3.729234 1.798778 0.000000 16 H 4.764328 2.436788 1.798778 3.729234 5.103278 17 O 5.555047 4.861604 4.307957 4.307956 4.630437 18 O 7.039482 5.640333 3.141563 3.141562 4.198656 19 S 5.823360 4.710517 3.140220 3.140219 3.854158 16 17 18 19 16 H 0.000000 17 O 4.630437 0.000000 18 O 4.198657 2.638213 0.000000 19 S 3.854158 1.404208 1.406031 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): 1.5532800 0.6048610 0.5970359 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 326.3830027139 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 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) = -0.118263308213E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222338 -0.000005125 -0.000294356 2 6 0.000222316 0.000005125 -0.000294321 3 6 0.000103220 -0.000008329 -0.000109321 4 6 -0.000031822 0.000005421 0.000067903 5 6 -0.000031831 -0.000005420 0.000067923 6 6 0.000103222 0.000008329 -0.000109341 7 6 0.000336074 0.000008585 -0.000451950 8 6 0.000336085 -0.000008581 -0.000451969 9 1 0.000009313 -0.000000890 -0.000010768 10 1 -0.000014584 -0.000001247 0.000015492 11 1 -0.000014586 0.000001246 0.000015497 12 1 0.000009314 0.000000889 -0.000010772 13 1 0.000035933 0.000000830 -0.000046374 14 1 0.000035945 -0.000000833 -0.000046394 15 1 0.000028727 -0.000000719 -0.000040609 16 1 0.000028737 0.000000718 -0.000040621 17 8 -0.000775821 0.000000018 0.000592749 18 8 -0.000026853 0.000000003 0.000154110 19 16 -0.000575726 -0.000000022 0.000993122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993122 RMS 0.000239592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972109 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03854 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831174 -0.744184 -0.873534 2 6 0 0.831174 0.744184 -0.873533 3 6 0 1.912676 1.416539 -0.133014 4 6 0 2.871841 0.729146 0.515907 5 6 0 2.871841 -0.729147 0.515907 6 6 0 1.912676 -1.416539 -0.133015 7 6 0 -0.104168 -1.471290 -1.507874 8 6 0 -0.104168 1.471291 -1.507873 9 1 0 1.898896 2.506702 -0.139288 10 1 0 3.671625 1.229080 1.060773 11 1 0 3.671625 -1.229081 1.060773 12 1 0 1.898896 -2.506702 -0.139290 13 1 0 -0.915491 -1.045112 -2.081715 14 1 0 -0.915491 1.045114 -2.081716 15 1 0 -0.113598 2.551529 -1.512932 16 1 0 -0.113598 -2.551528 -1.512934 17 8 0 -1.665368 0.000000 2.058469 18 8 0 -3.157135 0.000001 -0.116954 19 16 0 -2.010974 -0.000001 0.697426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145018 2.777071 4.225600 4.923365 4.603408 14 H 2.777071 2.145018 3.454551 4.603408 4.923365 15 H 3.487570 2.137269 2.701511 4.043528 4.877691 16 H 2.137269 3.487570 4.664281 4.877691 4.043528 17 O 3.922139 3.922138 4.428496 4.847413 4.847414 18 O 4.127086 4.127085 5.264012 6.105795 6.105795 19 S 3.331595 3.331595 4.253380 4.940292 4.940292 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705518 4.930435 6.007397 14 H 4.225600 2.705518 1.081281 3.718876 5.563336 15 H 4.664281 4.022833 1.080290 2.437015 4.764530 16 H 2.701511 1.080290 4.022833 5.614510 5.936739 17 O 4.428497 4.161831 4.161831 4.880335 5.566824 18 O 5.264013 3.663327 3.663327 5.643359 7.037730 19 S 4.253380 3.265570 3.265571 4.719187 5.825340 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007397 4.930435 2.090226 0.000000 15 H 5.936739 5.614510 3.728589 1.798842 0.000000 16 H 4.764530 2.437014 1.798842 3.728589 5.103056 17 O 5.566824 4.880335 4.335401 4.335401 4.655447 18 O 7.037730 5.643360 3.158721 3.158721 4.209770 19 S 5.825340 4.719187 3.164801 3.164802 3.872469 16 17 18 19 16 H 0.000000 17 O 4.655448 0.000000 18 O 4.209771 2.637771 0.000000 19 S 3.872469 1.404237 1.406024 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): 1.5441467 0.6032048 0.5940621 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 326.0937797940 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 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) = -0.119324284762E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 0.000214455 -0.000005070 -0.000282268 2 6 0.000214478 0.000005071 -0.000282302 3 6 0.000099842 -0.000008083 -0.000105703 4 6 -0.000028669 0.000005179 0.000061289 5 6 -0.000028661 -0.000005181 0.000061270 6 6 0.000099841 0.000008083 -0.000105685 7 6 0.000324430 0.000008194 -0.000432461 8 6 0.000324417 -0.000008196 -0.000432438 9 1 0.000008950 -0.000000859 -0.000010307 10 1 -0.000013808 -0.000001202 0.000014344 11 1 -0.000013805 0.000001203 0.000014339 12 1 0.000008948 0.000000859 -0.000010302 13 1 0.000034951 0.000000691 -0.000044442 14 1 0.000034940 -0.000000688 -0.000044423 15 1 0.000027692 -0.000000659 -0.000038703 16 1 0.000027681 0.000000659 -0.000038690 17 8 -0.000757296 -0.000000010 0.000569876 18 8 -0.000019603 0.000000003 0.000145658 19 16 -0.000558782 0.000000007 0.000960948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960948 RMS 0.000231520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120820 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28285 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836594 -0.744173 -0.880634 2 6 0 0.836594 0.744174 -0.880633 3 6 0 1.915103 1.416531 -0.135744 4 6 0 2.871317 0.729148 0.517525 5 6 0 2.871316 -0.729149 0.517525 6 6 0 1.915102 -1.416531 -0.135745 7 6 0 -0.096085 -1.471218 -1.518898 8 6 0 -0.096085 1.471219 -1.518897 9 1 0 1.901562 2.506692 -0.142398 10 1 0 3.668740 1.229073 1.065838 11 1 0 3.668740 -1.229074 1.065837 12 1 0 1.901561 -2.506692 -0.142399 13 1 0 -0.905632 -1.044697 -2.094967 14 1 0 -0.905633 1.044699 -2.094965 15 1 0 -0.105372 2.551426 -1.524526 16 1 0 -0.105372 -2.551425 -1.524527 17 8 0 -1.679639 -0.000001 2.069751 18 8 0 -3.157732 0.000001 -0.114465 19 16 0 -2.016225 0.000000 0.706418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225250 4.923107 4.603262 14 H 2.776692 2.144824 3.454469 4.603262 4.923107 15 H 3.487530 2.137301 2.701669 4.043679 4.877788 16 H 2.137301 3.487530 4.664301 4.877788 4.043679 17 O 3.948417 3.948417 4.448926 4.863359 4.863359 18 O 4.134664 4.134664 5.266940 6.105775 6.105775 19 S 3.348298 3.348298 4.262761 4.945240 4.945240 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454469 1.081269 2.705006 4.930033 6.007129 14 H 4.225251 2.705006 1.081269 3.718909 5.563232 15 H 4.664301 4.022658 1.080261 2.437224 4.764716 16 H 2.701669 1.080261 4.022658 5.614500 5.936840 17 O 4.448925 4.189335 4.189335 4.899196 5.578855 18 O 5.266940 3.675677 3.675676 5.646302 7.035940 19 S 4.262761 3.286860 3.286860 4.727901 5.827403 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007129 4.930033 2.089396 0.000000 15 H 5.936840 5.614500 3.727991 1.798901 0.000000 16 H 4.764716 2.437224 1.798901 3.727991 5.102850 17 O 5.578855 4.899194 4.362953 4.362952 4.680483 18 O 7.035940 5.646303 3.175805 3.175803 4.220775 19 S 5.827403 4.727900 3.189446 3.189445 3.890789 16 17 18 19 16 H 0.000000 17 O 4.680483 0.000000 18 O 4.220776 2.637339 0.000000 19 S 3.890789 1.404267 1.406019 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): 1.5351985 0.6015220 0.5910956 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 325.8065127072 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 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) = -0.120348178955E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 0.000207052 -0.000005019 -0.000271011 2 6 0.000207030 0.000005018 -0.000270976 3 6 0.000096713 -0.000007860 -0.000102349 4 6 -0.000025908 0.000004991 0.000055311 5 6 -0.000025916 -0.000004990 0.000055328 6 6 0.000096714 0.000007860 -0.000102366 7 6 0.000313228 0.000007881 -0.000414029 8 6 0.000313240 -0.000007877 -0.000414051 9 1 0.000008619 -0.000000833 -0.000009892 10 1 -0.000013106 -0.000001163 0.000013291 11 1 -0.000013109 0.000001162 0.000013295 12 1 0.000008621 0.000000833 -0.000009897 13 1 0.000033951 0.000000570 -0.000042543 14 1 0.000033962 -0.000000573 -0.000042562 15 1 0.000026679 -0.000000611 -0.000036903 16 1 0.000026689 0.000000611 -0.000036915 17 8 -0.000739512 0.000000014 0.000547936 18 8 -0.000012786 0.000000004 0.000138097 19 16 -0.000542160 -0.000000019 0.000930237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930237 RMS 0.000223839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293055 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52716 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842018 -0.744163 -0.887693 2 6 0 0.842017 0.744163 -0.887692 3 6 0 1.917541 1.416522 -0.138483 4 6 0 2.870836 0.729150 0.519047 5 6 0 2.870836 -0.729151 0.519046 6 6 0 1.917541 -1.416522 -0.138484 7 6 0 -0.088006 -1.471150 -1.529832 8 6 0 -0.088006 1.471151 -1.529832 9 1 0 1.904228 2.506681 -0.145494 10 1 0 3.665920 1.229066 1.070744 11 1 0 3.665920 -1.229067 1.070743 12 1 0 1.904228 -2.506681 -0.145496 13 1 0 -0.895748 -1.044310 -2.108175 14 1 0 -0.895747 1.044311 -2.108176 15 1 0 -0.097162 2.551328 -1.535982 16 1 0 -0.097161 -2.551328 -1.535984 17 8 0 -1.694069 0.000000 2.081026 18 8 0 -3.158229 0.000001 -0.112045 19 16 0 -2.021494 -0.000001 0.715430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.144643 2.776336 4.224923 4.922866 4.603126 14 H 2.776336 2.144643 3.454391 4.603126 4.922866 15 H 3.487492 2.137331 2.701817 4.043821 4.877878 16 H 2.137331 3.487492 4.664318 4.877878 4.043821 17 O 3.974771 3.974770 4.469506 4.879528 4.879528 18 O 4.142147 4.142147 5.269789 6.105699 6.105699 19 S 3.365037 3.365037 4.272200 4.950264 4.950264 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081259 2.704528 4.929657 6.006877 14 H 4.224923 2.704528 1.081259 3.718939 5.563135 15 H 4.664318 4.022494 1.080234 2.437419 4.764890 16 H 2.701817 1.080234 4.022494 5.614488 5.936934 17 O 4.469506 4.216873 4.216873 4.918189 5.591132 18 O 5.269790 3.687910 3.687909 5.649162 7.034102 19 S 4.272201 3.308150 3.308151 4.736658 5.829539 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718939 0.000000 14 H 6.006877 4.929657 2.088621 0.000000 15 H 5.936934 5.614488 3.727434 1.798957 0.000000 16 H 4.764890 2.437419 1.798957 3.727434 5.102656 17 O 5.591132 4.918190 4.390593 4.390594 4.705543 18 O 7.034103 5.649164 3.192796 3.192796 4.231667 19 S 5.829539 4.736658 3.214130 3.214131 3.909116 16 17 18 19 16 H 0.000000 17 O 4.705544 0.000000 18 O 4.231668 2.636916 0.000000 19 S 3.909116 1.404301 1.406016 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): 1.5264346 0.5998136 0.5881377 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 325.5212787920 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 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) = -0.121336673403E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 0.000199915 -0.000004962 -0.000260264 2 6 0.000199937 0.000004963 -0.000260298 3 6 0.000093757 -0.000007658 -0.000099243 4 6 -0.000023488 0.000004841 0.000049907 5 6 -0.000023481 -0.000004843 0.000049890 6 6 0.000093757 0.000007657 -0.000099227 7 6 0.000302359 0.000007602 -0.000396467 8 6 0.000302345 -0.000007605 -0.000396443 9 1 0.000008322 -0.000000809 -0.000009530 10 1 -0.000012470 -0.000001127 0.000012328 11 1 -0.000012468 0.000001127 0.000012325 12 1 0.000008320 0.000000809 -0.000009524 13 1 0.000032972 0.000000477 -0.000040743 14 1 0.000032962 -0.000000474 -0.000040725 15 1 0.000025711 -0.000000574 -0.000035224 16 1 0.000025702 0.000000574 -0.000035212 17 8 -0.000722199 -0.000000013 0.000526658 18 8 -0.000006256 -0.000000002 0.000131195 19 16 -0.000525696 0.000000015 0.000900599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900599 RMS 0.000216437 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492776 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77148 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847445 -0.744151 -0.894713 2 6 0 0.847445 0.744152 -0.894713 3 6 0 1.919993 1.416513 -0.141235 4 6 0 2.870396 0.729152 0.520477 5 6 0 2.870396 -0.729152 0.520477 6 6 0 1.919993 -1.416513 -0.141236 7 6 0 -0.079934 -1.471085 -1.540678 8 6 0 -0.079935 1.471086 -1.540677 9 1 0 1.906900 2.506670 -0.148585 10 1 0 3.663160 1.229059 1.075500 11 1 0 3.663159 -1.229060 1.075499 12 1 0 1.906899 -2.506670 -0.148586 13 1 0 -0.885845 -1.043947 -2.121333 14 1 0 -0.885845 1.043948 -2.121331 15 1 0 -0.088970 2.551236 -1.547306 16 1 0 -0.088970 -2.551235 -1.547308 17 8 0 -1.708658 -0.000001 2.092289 18 8 0 -3.158624 0.000001 -0.109691 19 16 0 -2.026776 0.000000 0.724459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776002 2.144474 3.454318 4.602998 4.922639 15 H 3.487453 2.137359 2.701956 4.043954 4.877962 16 H 2.137359 3.487453 4.664332 4.877962 4.043954 17 O 4.001201 4.001201 4.490239 4.895916 4.895915 18 O 4.149532 4.149532 5.272557 6.105559 6.105559 19 S 3.381808 3.381808 4.281696 4.955357 4.955357 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704079 4.929303 6.006641 14 H 4.224615 2.704079 1.081249 3.718966 5.563042 15 H 4.664332 4.022337 1.080208 2.437602 4.765054 16 H 2.701956 1.080208 4.022337 5.614474 5.937021 17 O 4.490239 4.244441 4.244441 4.937324 5.603648 18 O 5.272557 3.700020 3.700019 5.651940 7.032211 19 S 4.281696 3.329434 3.329433 4.745462 5.831740 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006641 4.929303 2.087895 0.000000 15 H 5.937021 5.614474 3.726910 1.799009 0.000000 16 H 4.765054 2.437602 1.799009 3.726910 5.102471 17 O 5.603648 4.937323 4.418309 4.418308 4.730630 18 O 7.032211 5.651941 3.209682 3.209680 4.242442 19 S 5.831740 4.745461 3.238839 3.238838 3.927444 16 17 18 19 16 H 0.000000 17 O 4.730629 0.000000 18 O 4.242444 2.636497 0.000000 19 S 3.927444 1.404336 1.406017 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): 1.5178543 0.5980806 0.5851894 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 325.2381515030 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 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) = -0.122290958104E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 0.000193013 -0.000004897 -0.000249976 2 6 0.000192992 0.000004896 -0.000249945 3 6 0.000090922 -0.000007460 -0.000096273 4 6 -0.000021298 0.000004678 0.000044900 5 6 -0.000021305 -0.000004676 0.000044917 6 6 0.000090924 0.000007461 -0.000096291 7 6 0.000291632 0.000007372 -0.000379471 8 6 0.000291644 -0.000007368 -0.000379494 9 1 0.000008036 -0.000000788 -0.000009184 10 1 -0.000011880 -0.000001094 0.000011426 11 1 -0.000011882 0.000001094 0.000011429 12 1 0.000008040 0.000000788 -0.000009190 13 1 0.000031958 0.000000390 -0.000038948 14 1 0.000031968 -0.000000393 -0.000038965 15 1 0.000024755 -0.000000541 -0.000033608 16 1 0.000024765 0.000000541 -0.000033619 17 8 -0.000705129 0.000000013 0.000505780 18 8 0.000000135 -0.000000001 0.000124777 19 16 -0.000509292 -0.000000013 0.000871733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871733 RMS 0.000209226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718377 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01579 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852876 -0.744139 -0.901697 2 6 0 0.852876 0.744140 -0.901696 3 6 0 1.922458 1.416504 -0.144001 4 6 0 2.869995 0.729153 0.521819 5 6 0 2.869995 -0.729153 0.521818 6 6 0 1.922459 -1.416504 -0.144003 7 6 0 -0.071874 -1.471023 -1.551433 8 6 0 -0.071874 1.471024 -1.551432 9 1 0 1.909577 2.506658 -0.151674 10 1 0 3.660456 1.229053 1.080113 11 1 0 3.660456 -1.229054 1.080112 12 1 0 1.909578 -2.506658 -0.151677 13 1 0 -0.875935 -1.043603 -2.134424 14 1 0 -0.875934 1.043605 -2.134424 15 1 0 -0.080799 2.551147 -1.558503 16 1 0 -0.080799 -2.551147 -1.558504 17 8 0 -1.723408 0.000000 2.103540 18 8 0 -3.158911 0.000001 -0.107401 19 16 0 -2.032069 -0.000001 0.733505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.144314 2.775686 4.224324 4.922426 4.602878 14 H 2.775685 2.144314 3.454249 4.602878 4.922426 15 H 3.487414 2.137386 2.702087 4.044080 4.878042 16 H 2.137386 3.487414 4.664344 4.878042 4.044080 17 O 4.027708 4.027708 4.511127 4.912520 4.912520 18 O 4.156812 4.156812 5.275238 6.105349 6.105349 19 S 3.398608 3.398608 4.291245 4.960514 4.960514 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703654 4.928968 6.006418 14 H 4.224324 2.703654 1.081240 3.718991 5.562955 15 H 4.664344 4.022187 1.080184 2.437774 4.765209 16 H 2.702087 1.080184 4.022187 5.614459 5.937103 17 O 4.511128 4.272037 4.272037 4.956603 5.616401 18 O 5.275238 3.711999 3.711998 5.654632 7.030257 19 S 4.291245 3.350703 3.350704 4.754309 5.833999 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006418 4.928968 2.087208 0.000000 15 H 5.937103 5.614459 3.726414 1.799058 0.000000 16 H 4.765209 2.437774 1.799058 3.726414 5.102294 17 O 5.616402 4.956604 4.446083 4.446084 4.755741 18 O 7.030258 5.654633 3.226439 3.226440 4.253095 19 S 5.833999 4.754309 3.263551 3.263552 3.945771 16 17 18 19 16 H 0.000000 17 O 4.755742 0.000000 18 O 4.253096 2.636082 0.000000 19 S 3.945771 1.404375 1.406021 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): 1.5094568 0.5963240 0.5822516 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 324.9572047612 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 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) = -0.123211824153E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-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 0.000186181 -0.000004809 -0.000239909 2 6 0.000186200 0.000004811 -0.000239938 3 6 0.000088169 -0.000007272 -0.000093433 4 6 -0.000019311 0.000004536 0.000040270 5 6 -0.000019303 -0.000004538 0.000040253 6 6 0.000088166 0.000007271 -0.000093414 7 6 0.000281007 0.000007144 -0.000362956 8 6 0.000280995 -0.000007147 -0.000362934 9 1 0.000007771 -0.000000767 -0.000008874 10 1 -0.000011326 -0.000001065 0.000010580 11 1 -0.000011324 0.000001066 0.000010578 12 1 0.000007767 0.000000768 -0.000008868 13 1 0.000030941 0.000000323 -0.000037218 14 1 0.000030931 -0.000000321 -0.000037201 15 1 0.000023824 -0.000000515 -0.000032068 16 1 0.000023815 0.000000515 -0.000032058 17 8 -0.000688114 -0.000000012 0.000485208 18 8 0.000006407 -0.000000003 0.000118664 19 16 -0.000492797 0.000000014 0.000843319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843319 RMS 0.000202131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963135 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26010 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858309 -0.744127 -0.908644 2 6 0 0.858309 0.744128 -0.908644 3 6 0 1.924939 1.416494 -0.146785 4 6 0 2.869631 0.729154 0.523074 5 6 0 2.869631 -0.729154 0.523074 6 6 0 1.924939 -1.416494 -0.146786 7 6 0 -0.063828 -1.470962 -1.562096 8 6 0 -0.063829 1.470963 -1.562095 9 1 0 1.912266 2.506646 -0.154771 10 1 0 3.657807 1.229046 1.084587 11 1 0 3.657807 -1.229047 1.084586 12 1 0 1.912265 -2.506646 -0.154771 13 1 0 -0.866025 -1.043277 -2.147441 14 1 0 -0.866026 1.043278 -2.147439 15 1 0 -0.072653 2.551062 -1.569574 16 1 0 -0.072653 -2.551061 -1.569576 17 8 0 -1.738323 -0.000001 2.114777 18 8 0 -3.159083 0.000001 -0.105176 19 16 0 -2.037368 0.000000 0.742568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922224 4.602765 14 H 2.775385 2.144163 3.454184 4.602765 4.922224 15 H 3.487376 2.137412 2.702211 4.044201 4.878117 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 O 4.054294 4.054294 4.532175 4.929343 4.929343 18 O 4.163979 4.163979 5.277827 6.105059 6.105060 19 S 3.415432 3.415432 4.300847 4.965731 4.965731 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703248 4.928649 6.006206 14 H 4.224047 2.703248 1.081232 3.719015 5.562873 15 H 4.664354 4.022041 1.080161 2.437938 4.765357 16 H 2.702211 1.080161 4.022041 5.614443 5.937181 17 O 4.532174 4.299658 4.299657 4.976035 5.629394 18 O 5.277827 3.723835 3.723834 5.657235 7.028234 19 S 4.300846 3.371953 3.371953 4.763203 5.836313 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006206 4.928650 2.086555 0.000000 15 H 5.937181 5.614443 3.725941 1.799105 0.000000 16 H 4.765357 2.437938 1.799105 3.725942 5.102123 17 O 5.629393 4.976034 4.473905 4.473904 4.780881 18 O 7.028234 5.657235 3.243052 3.243050 4.263616 19 S 5.836313 4.763202 3.288256 3.288254 3.964092 16 17 18 19 16 H 0.000000 17 O 4.780881 0.000000 18 O 4.263617 2.635669 0.000000 19 S 3.964092 1.404416 1.406028 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): 1.5012417 0.5945444 0.5793253 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 324.6785086070 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 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) = -0.124099748778E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179425 -0.000004742 -0.000230085 2 6 0.000179406 0.000004740 -0.000230056 3 6 0.000085453 -0.000007095 -0.000090606 4 6 -0.000017443 0.000004428 0.000035866 5 6 -0.000017450 -0.000004426 0.000035883 6 6 0.000085455 0.000007096 -0.000090624 7 6 0.000270354 0.000006940 -0.000346684 8 6 0.000270365 -0.000006937 -0.000346706 9 1 0.000007511 -0.000000748 -0.000008565 10 1 -0.000010793 -0.000001036 0.000009770 11 1 -0.000010794 0.000001036 0.000009771 12 1 0.000007514 0.000000748 -0.000008572 13 1 0.000029881 0.000000260 -0.000035477 14 1 0.000029889 -0.000000262 -0.000035492 15 1 0.000022876 -0.000000494 -0.000030550 16 1 0.000022884 0.000000494 -0.000030559 17 8 -0.000671014 0.000000010 0.000464751 18 8 0.000012673 0.000000001 0.000112745 19 16 -0.000476193 -0.000000011 0.000815189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815189 RMS 0.000195100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243354 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50442 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863743 -0.744115 -0.915555 2 6 0 0.863743 0.744115 -0.915554 3 6 0 1.927434 1.416484 -0.149588 4 6 0 2.869304 0.729154 0.524244 5 6 0 2.869305 -0.729155 0.524244 6 6 0 1.927435 -1.416484 -0.149589 7 6 0 -0.055802 -1.470903 -1.572665 8 6 0 -0.055802 1.470904 -1.572664 9 1 0 1.914965 2.506634 -0.157874 10 1 0 3.655212 1.229040 1.088923 11 1 0 3.655213 -1.229041 1.088922 12 1 0 1.914966 -2.506634 -0.157877 13 1 0 -0.856127 -1.042965 -2.160369 14 1 0 -0.856126 1.042966 -2.160369 15 1 0 -0.064535 2.550979 -1.580521 16 1 0 -0.064535 -2.550978 -1.580523 17 8 0 -1.753410 -0.000001 2.125999 18 8 0 -3.159131 0.000001 -0.103020 19 16 0 -2.042672 -0.000001 0.751650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.144021 2.775099 4.223783 4.922032 4.602658 14 H 2.775099 2.144021 3.454123 4.602658 4.922032 15 H 3.487337 2.137437 2.702330 4.044316 4.878189 16 H 2.137437 3.487337 4.664362 4.878189 4.044316 17 O 4.080960 4.080960 4.553387 4.946389 4.946390 18 O 4.171023 4.171023 5.280316 6.104683 6.104684 19 S 3.432276 3.432276 4.310499 4.971005 4.971005 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006004 14 H 4.223783 2.702860 1.081224 3.719039 5.562796 15 H 4.664362 4.021898 1.080139 2.438095 4.765498 16 H 2.702330 1.080139 4.021898 5.614426 5.937255 17 O 4.553388 4.327301 4.327301 4.995624 5.642629 18 O 5.280317 3.735514 3.735513 5.659741 7.026132 19 S 4.310499 3.393176 3.393176 4.772142 5.838679 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928345 2.085932 0.000000 15 H 5.937255 5.614426 3.725490 1.799150 0.000000 16 H 4.765498 2.438095 1.799150 3.725490 5.101956 17 O 5.642629 4.995626 4.501760 4.501761 4.806046 18 O 7.026133 5.659742 3.259493 3.259493 4.273994 19 S 5.838679 4.772142 3.312932 3.312933 3.982404 16 17 18 19 16 H 0.000000 17 O 4.806047 0.000000 18 O 4.273995 2.635256 0.000000 19 S 3.982404 1.404460 1.406037 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): 1.4932092 0.5927425 0.5764113 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 324.4021349576 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 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) = -0.124954973371E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172619 -0.000004640 -0.000220289 2 6 0.000172636 0.000004643 -0.000220315 3 6 0.000082762 -0.000006917 -0.000087845 4 6 -0.000015677 0.000004313 0.000031714 5 6 -0.000015670 -0.000004315 0.000031699 6 6 0.000082761 0.000006917 -0.000087830 7 6 0.000259657 0.000006725 -0.000330652 8 6 0.000259646 -0.000006728 -0.000330630 9 1 0.000007262 -0.000000730 -0.000008282 10 1 -0.000010275 -0.000001009 0.000008992 11 1 -0.000010275 0.000001009 0.000008992 12 1 0.000007258 0.000000731 -0.000008275 13 1 0.000028804 0.000000211 -0.000033779 14 1 0.000028796 -0.000000208 -0.000033765 15 1 0.000021948 -0.000000474 -0.000029086 16 1 0.000021941 0.000000474 -0.000029079 17 8 -0.000653726 -0.000000011 0.000444309 18 8 0.000018969 -0.000000001 0.000106948 19 16 -0.000459436 0.000000012 0.000787172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787172 RMS 0.000188091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553630 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74873 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869175 -0.744102 -0.922427 2 6 0 0.869175 0.744102 -0.922427 3 6 0 1.929947 1.416475 -0.152412 4 6 0 2.869017 0.729155 0.525328 5 6 0 2.869017 -0.729155 0.525328 6 6 0 1.929946 -1.416475 -0.152413 7 6 0 -0.047800 -1.470844 -1.583136 8 6 0 -0.047800 1.470845 -1.583135 9 1 0 1.917679 2.506622 -0.160993 10 1 0 3.652675 1.229034 1.093121 11 1 0 3.652674 -1.229035 1.093121 12 1 0 1.917678 -2.506622 -0.160994 13 1 0 -0.846247 -1.042666 -2.173201 14 1 0 -0.846248 1.042668 -2.173199 15 1 0 -0.056448 2.550897 -1.591344 16 1 0 -0.056448 -2.550896 -1.591346 17 8 0 -1.768673 -0.000001 2.137204 18 8 0 -3.159045 0.000001 -0.100936 19 16 0 -2.047976 0.000000 0.760750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143886 2.774825 4.223531 4.921849 4.602557 14 H 2.774825 2.143886 3.454066 4.602557 4.921849 15 H 3.487298 2.137460 2.702444 4.044427 4.878257 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 O 4.107709 4.107709 4.574772 4.963666 4.963666 18 O 4.177929 4.177929 5.282697 6.104212 6.104212 19 S 3.449136 3.449136 4.320201 4.976335 4.976335 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013243 4.305594 13 H 3.454066 1.081218 2.702487 4.928054 6.005812 14 H 4.223531 2.702487 1.081218 3.719063 5.562723 15 H 4.664368 4.021759 1.080118 2.438246 4.765634 16 H 2.702444 1.080118 4.021759 5.614408 5.937325 17 O 4.574771 4.354965 4.354965 5.015383 5.656116 18 O 5.282697 3.747019 3.747018 5.662145 7.023946 19 S 4.320201 3.414365 3.414365 4.781128 5.841097 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719063 0.000000 14 H 6.005812 4.928054 2.085334 0.000000 15 H 5.937325 5.614408 3.725055 1.799193 0.000000 16 H 4.765634 2.438246 1.799193 3.725056 5.101794 17 O 5.656116 5.015381 4.529637 4.529636 4.831239 18 O 7.023946 5.662145 3.275740 3.275738 4.284215 19 S 5.841097 4.781127 3.337570 3.337568 4.000701 16 17 18 19 16 H 0.000000 17 O 4.831239 0.000000 18 O 4.284216 2.634844 0.000000 19 S 4.000701 1.404506 1.406050 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): 1.4853594 0.5909189 0.5735105 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 324.1281567087 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 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) = -0.125777572580E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 0.000165801 -0.000004556 -0.000210598 2 6 0.000165785 0.000004555 -0.000210574 3 6 0.000080070 -0.000006741 -0.000085054 4 6 -0.000013945 0.000004208 0.000027701 5 6 -0.000013953 -0.000004206 0.000027717 6 6 0.000080071 0.000006741 -0.000085070 7 6 0.000248830 0.000006520 -0.000314689 8 6 0.000248840 -0.000006516 -0.000314708 9 1 0.000007009 -0.000000711 -0.000007986 10 1 -0.000009762 -0.000000981 0.000008241 11 1 -0.000009762 0.000000982 0.000008240 12 1 0.000007013 0.000000711 -0.000007994 13 1 0.000027684 0.000000161 -0.000032066 14 1 0.000027691 -0.000000164 -0.000032080 15 1 0.000020999 -0.000000456 -0.000027628 16 1 0.000021006 0.000000456 -0.000027635 17 8 -0.000636180 0.000000015 0.000423800 18 8 0.000025330 0.000000001 0.000101227 19 16 -0.000442527 -0.000000017 0.000759155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759155 RMS 0.000181077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905699 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99304 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874603 -0.744089 -0.929261 2 6 0 0.874603 0.744089 -0.929260 3 6 0 1.932476 1.416465 -0.155258 4 6 0 2.868769 0.729155 0.526323 5 6 0 2.868769 -0.729156 0.526323 6 6 0 1.932476 -1.416465 -0.155260 7 6 0 -0.039826 -1.470786 -1.593504 8 6 0 -0.039826 1.470787 -1.593504 9 1 0 1.920407 2.506610 -0.164125 10 1 0 3.650196 1.229028 1.097179 11 1 0 3.650197 -1.229029 1.097177 12 1 0 1.920408 -2.506610 -0.164128 13 1 0 -0.836400 -1.042379 -2.185920 14 1 0 -0.836399 1.042380 -2.185920 15 1 0 -0.048398 2.550818 -1.602041 16 1 0 -0.048398 -2.550817 -1.602043 17 8 0 -1.784123 0.000000 2.148394 18 8 0 -3.158814 0.000001 -0.098930 19 16 0 -2.053280 -0.000001 0.769869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143759 2.774562 4.223289 4.921674 4.602461 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 H 3.487259 2.137483 2.702554 4.044534 4.878322 16 H 2.137483 3.487259 4.664373 4.878322 4.044534 17 O 4.134543 4.134543 4.596334 4.981183 4.981183 18 O 4.184683 4.184682 5.284957 6.103635 6.103636 19 S 3.466008 3.466008 4.329952 4.981722 4.981722 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 3.454012 1.081212 2.702127 4.927774 6.005628 14 H 4.223289 2.702127 1.081212 3.719087 5.562654 15 H 4.664373 4.021622 1.080098 2.438391 4.765765 16 H 2.702554 1.080098 4.021622 5.614389 5.937392 17 O 4.596335 4.382645 4.382645 5.035313 5.669867 18 O 5.284958 3.758331 3.758330 5.664435 7.021667 19 S 4.329953 3.435512 3.435513 4.790160 5.843568 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719086 0.000000 14 H 6.005628 4.927774 2.084759 0.000000 15 H 5.937392 5.614389 3.724637 1.799234 0.000000 16 H 4.765765 2.438391 1.799234 3.724637 5.101634 17 O 5.669867 5.035315 4.557522 4.557523 4.856457 18 O 7.021667 5.664437 3.291761 3.291761 4.294263 19 S 5.843568 4.790160 3.362148 3.362150 4.018978 16 17 18 19 16 H 0.000000 17 O 4.856458 0.000000 18 O 4.294264 2.634433 0.000000 19 S 4.018978 1.404555 1.406064 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): 1.4776934 0.5890742 0.5706236 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 323.8566494391 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 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) = -0.126567515400E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 0.000158881 -0.000004440 -0.000200863 2 6 0.000158895 0.000004442 -0.000200887 3 6 0.000077363 -0.000006555 -0.000082267 4 6 -0.000012241 0.000004086 0.000023862 5 6 -0.000012233 -0.000004088 0.000023846 6 6 0.000077363 0.000006554 -0.000082252 7 6 0.000237902 0.000006293 -0.000298846 8 6 0.000237892 -0.000006297 -0.000298826 9 1 0.000006766 -0.000000692 -0.000007711 10 1 -0.000009249 -0.000000954 0.000007505 11 1 -0.000009249 0.000000954 0.000007507 12 1 0.000006762 0.000000692 -0.000007704 13 1 0.000026547 0.000000122 -0.000030390 14 1 0.000026539 -0.000000119 -0.000030376 15 1 0.000020057 -0.000000439 -0.000026201 16 1 0.000020051 0.000000439 -0.000026194 17 8 -0.000618326 -0.000000006 0.000403171 18 8 0.000031774 0.000000002 0.000095554 19 16 -0.000425495 0.000000004 0.000731072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731072 RMS 0.000174045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302579 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23735 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880025 -0.744076 -0.936052 2 6 0 0.880025 0.744076 -0.936052 3 6 0 1.935024 1.416455 -0.158129 4 6 0 2.868566 0.729156 0.527227 5 6 0 2.868566 -0.729156 0.527227 6 6 0 1.935024 -1.416455 -0.158130 7 6 0 -0.031887 -1.470729 -1.603766 8 6 0 -0.031888 1.470730 -1.603764 9 1 0 1.923153 2.506597 -0.167278 10 1 0 3.647784 1.229022 1.101089 11 1 0 3.647784 -1.229022 1.101089 12 1 0 1.923153 -2.506597 -0.167278 13 1 0 -0.826592 -1.042101 -2.198518 14 1 0 -0.826593 1.042103 -2.198516 15 1 0 -0.040389 2.550740 -1.612610 16 1 0 -0.040389 -2.550739 -1.612612 17 8 0 -1.799767 -0.000001 2.159565 18 8 0 -3.158424 0.000001 -0.097011 19 16 0 -2.058582 -0.000001 0.779010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143637 2.774309 4.223057 4.921507 4.602370 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 H 3.487220 2.137505 2.702661 4.044638 4.878385 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 O 4.161463 4.161464 4.618086 4.998953 4.998953 18 O 4.191266 4.191266 5.287087 6.102946 6.102946 19 S 3.482886 3.482886 4.339754 4.987168 4.987168 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081207 2.701779 4.927504 6.005452 14 H 4.223057 2.701779 1.081207 3.719110 5.562588 15 H 4.664376 4.021488 1.080080 2.438531 4.765892 16 H 2.702661 1.080080 4.021488 5.614369 5.937456 17 O 4.618086 4.410340 4.410340 5.055430 5.683897 18 O 5.287088 3.769428 3.769427 5.666603 7.019288 19 S 4.339753 3.456610 3.456610 4.799241 5.846097 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719110 0.000000 14 H 6.005452 4.927505 2.084204 0.000000 15 H 5.937456 5.614369 3.724233 1.799274 0.000000 16 H 4.765892 2.438531 1.799274 3.724233 5.101479 17 O 5.683897 5.055429 4.585405 4.585403 4.881700 18 O 7.019288 5.666604 3.307530 3.307528 4.304120 19 S 5.846096 4.799239 3.386657 3.386656 4.037230 16 17 18 19 16 H 0.000000 17 O 4.881700 0.000000 18 O 4.304122 2.634024 0.000000 19 S 4.037230 1.404606 1.406082 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): 1.4702123 0.5872086 0.5677513 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 323.5876928089 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 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) = -0.127324717728E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 0.000151908 -0.000004335 -0.000191161 2 6 0.000151893 0.000004333 -0.000191137 3 6 0.000074645 -0.000006363 -0.000079429 4 6 -0.000010518 0.000003974 0.000020118 5 6 -0.000010523 -0.000003972 0.000020130 6 6 0.000074645 0.000006364 -0.000079443 7 6 0.000226826 0.000006072 -0.000283021 8 6 0.000226836 -0.000006069 -0.000283041 9 1 0.000006515 -0.000000673 -0.000007420 10 1 -0.000008731 -0.000000926 0.000006793 11 1 -0.000008731 0.000000926 0.000006791 12 1 0.000006518 0.000000673 -0.000007427 13 1 0.000025364 0.000000080 -0.000028692 14 1 0.000025371 -0.000000083 -0.000028706 15 1 0.000019097 -0.000000421 -0.000024775 16 1 0.000019104 0.000000421 -0.000024782 17 8 -0.000600156 0.000000012 0.000382396 18 8 0.000038290 0.000000003 0.000089930 19 16 -0.000408352 -0.000000015 0.000702877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702877 RMS 0.000166988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754479 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48166 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885437 -0.744062 -0.942798 2 6 0 0.885437 0.744063 -0.942798 3 6 0 1.937591 1.416446 -0.161025 4 6 0 2.868410 0.729156 0.528036 5 6 0 2.868411 -0.729156 0.528035 6 6 0 1.937592 -1.416446 -0.161026 7 6 0 -0.023989 -1.470673 -1.613912 8 6 0 -0.023989 1.470674 -1.613912 9 1 0 1.925917 2.506585 -0.170448 10 1 0 3.645444 1.229015 1.104849 11 1 0 3.645444 -1.229016 1.104848 12 1 0 1.925918 -2.506585 -0.170451 13 1 0 -0.816837 -1.041834 -2.210978 14 1 0 -0.816836 1.041835 -2.210979 15 1 0 -0.032427 2.550664 -1.623046 16 1 0 -0.032427 -2.550663 -1.623048 17 8 0 -1.815618 0.000000 2.170718 18 8 0 -3.157861 0.000001 -0.095186 19 16 0 -2.063880 -0.000001 0.788172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774066 4.222833 4.921346 4.602283 14 H 2.774066 2.143522 3.453913 4.602283 4.921346 15 H 3.487181 2.137526 2.702763 4.044738 4.878445 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 O 4.188473 4.188473 4.640035 5.016990 5.016991 18 O 4.197659 4.197658 5.289072 6.102133 6.102133 19 S 3.499765 3.499765 4.349605 4.992677 4.992677 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701442 4.927245 6.005282 14 H 4.222833 2.701442 1.081202 3.719133 5.562526 15 H 4.664379 4.021356 1.080062 2.438667 4.766015 16 H 2.702763 1.080062 4.021356 5.614349 5.937518 17 O 4.640036 4.438044 4.438044 5.075737 5.698224 18 O 5.289074 3.780286 3.780286 5.668635 7.016803 19 S 4.349605 3.477648 3.477649 4.808368 5.848687 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005282 4.927245 2.083669 0.000000 15 H 5.937518 5.614349 3.723842 1.799313 0.000000 16 H 4.766015 2.438667 1.799313 3.723842 5.101326 17 O 5.698224 5.075739 4.613268 4.613269 4.906964 18 O 7.016804 5.668637 3.323009 3.323010 4.313765 19 S 5.848687 4.808368 3.411075 3.411077 4.055448 16 17 18 19 16 H 0.000000 17 O 4.906965 0.000000 18 O 4.313767 2.633617 0.000000 19 S 4.055448 1.404659 1.406101 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): 1.4629183 0.5853224 0.5648945 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 323.3213732945 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 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) = -0.128049083818E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 0.000144834 -0.000004211 -0.000181407 2 6 0.000144849 0.000004213 -0.000181430 3 6 0.000071906 -0.000006166 -0.000076582 4 6 -0.000008780 0.000003853 0.000016515 5 6 -0.000008775 -0.000003855 0.000016503 6 6 0.000071906 0.000006165 -0.000076569 7 6 0.000215645 0.000005828 -0.000267282 8 6 0.000215635 -0.000005831 -0.000267262 9 1 0.000006271 -0.000000652 -0.000007143 10 1 -0.000008206 -0.000000895 0.000006094 11 1 -0.000008206 0.000000895 0.000006096 12 1 0.000006267 0.000000652 -0.000007135 13 1 0.000024169 0.000000049 -0.000027034 14 1 0.000024162 -0.000000045 -0.000027020 15 1 0.000018142 -0.000000405 -0.000023375 16 1 0.000018136 0.000000405 -0.000023369 17 8 -0.000581659 -0.000000006 0.000361458 18 8 0.000044877 0.000000004 0.000084365 19 16 -0.000391174 0.000000002 0.000674577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674577 RMS 0.000159911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271892 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72598 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890836 -0.744049 -0.949496 2 6 0 0.890836 0.744049 -0.949495 3 6 0 1.940181 1.416436 -0.163948 4 6 0 2.868309 0.729155 0.528744 5 6 0 2.868308 -0.729156 0.528744 6 6 0 1.940180 -1.416436 -0.163949 7 6 0 -0.016139 -1.470617 -1.623938 8 6 0 -0.016139 1.470618 -1.623937 9 1 0 1.928702 2.506573 -0.173642 10 1 0 3.643185 1.229009 1.108446 11 1 0 3.643185 -1.229010 1.108446 12 1 0 1.928701 -2.506573 -0.173642 13 1 0 -0.807145 -1.041575 -2.223290 14 1 0 -0.807146 1.041576 -2.223288 15 1 0 -0.024518 2.550589 -1.633342 16 1 0 -0.024518 -2.550588 -1.633345 17 8 0 -1.831687 -0.000001 2.181850 18 8 0 -3.157110 0.000001 -0.093467 19 16 0 -2.069172 -0.000001 0.797358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143411 2.773832 4.222618 4.921192 4.602201 14 H 2.773832 2.143411 3.453867 4.602201 4.921192 15 H 3.487142 2.137547 2.702862 4.044835 4.878503 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 O 4.215574 4.215574 4.662193 5.035314 5.035314 18 O 4.203839 4.203839 5.290900 6.101187 6.101187 19 S 3.516639 3.516640 4.359508 4.998253 4.998253 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453868 1.081198 2.701116 4.926994 6.005119 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 H 4.664381 4.021226 1.080045 2.438797 4.766134 16 H 2.702862 1.080045 4.021226 5.614328 5.937577 17 O 4.662193 4.465753 4.465752 5.096251 5.712870 18 O 5.290901 3.790879 3.790877 5.670521 7.014205 19 S 4.359507 3.498619 3.498618 4.817546 5.851348 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562466 3.719157 0.000000 14 H 6.005119 4.926994 2.083151 0.000000 15 H 5.937577 5.614328 3.723464 1.799350 0.000000 16 H 4.766134 2.438797 1.799350 3.723464 5.101177 17 O 5.712870 5.096250 4.641101 4.641100 4.932247 18 O 7.014205 5.670522 3.338168 3.338166 4.323176 19 S 5.851347 4.817544 3.435389 3.435388 4.073625 16 17 18 19 16 H 0.000000 17 O 4.932247 0.000000 18 O 4.323177 2.633213 0.000000 19 S 4.073625 1.404713 1.406121 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): 1.4558137 0.5834158 0.5620539 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 323.0577821909 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 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) = -0.128740552478E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 0.000137716 -0.000004081 -0.000171686 2 6 0.000137703 0.000004079 -0.000171664 3 6 0.000069157 -0.000005951 -0.000073674 4 6 -0.000006997 0.000003728 0.000012998 5 6 -0.000007004 -0.000003727 0.000013011 6 6 0.000069158 0.000005951 -0.000073689 7 6 0.000204347 0.000005579 -0.000251579 8 6 0.000204355 -0.000005575 -0.000251596 9 1 0.000006018 -0.000000631 -0.000006849 10 1 -0.000007668 -0.000000864 0.000005416 11 1 -0.000007668 0.000000864 0.000005414 12 1 0.000006023 0.000000630 -0.000006858 13 1 0.000022934 0.000000013 -0.000025358 14 1 0.000022942 -0.000000017 -0.000025372 15 1 0.000017169 -0.000000387 -0.000021974 16 1 0.000017176 0.000000387 -0.000021980 17 8 -0.000562862 0.000000012 0.000340366 18 8 0.000051514 0.000000003 0.000078892 19 16 -0.000374013 -0.000000015 0.000646184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646184 RMS 0.000152825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865433 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97029 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896219 -0.744035 -0.956140 2 6 0 0.896219 0.744036 -0.956139 3 6 0 1.942792 1.416426 -0.166898 4 6 0 2.868267 0.729155 0.529346 5 6 0 2.868267 -0.729156 0.529345 6 6 0 1.942793 -1.416426 -0.166900 7 6 0 -0.008344 -1.470563 -1.633833 8 6 0 -0.008344 1.470564 -1.633832 9 1 0 1.931507 2.506561 -0.176856 10 1 0 3.641018 1.229003 1.111874 11 1 0 3.641018 -1.229004 1.111873 12 1 0 1.931508 -2.506561 -0.176859 13 1 0 -0.797531 -1.041325 -2.235433 14 1 0 -0.797531 1.041327 -2.235433 15 1 0 -0.016670 2.550517 -1.643493 16 1 0 -0.016670 -2.550516 -1.643495 17 8 0 -1.847987 0.000000 2.192960 18 8 0 -3.156153 0.000001 -0.091862 19 16 0 -2.074458 -0.000001 0.806567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.143306 2.773607 4.222410 4.921045 4.602122 14 H 2.773607 2.143306 3.453825 4.602122 4.921045 15 H 3.487104 2.137567 2.702958 4.044929 4.878559 16 H 2.137567 3.487104 4.664382 4.878559 4.044928 17 O 4.242768 4.242767 4.684570 5.053942 5.053942 18 O 4.209784 4.209784 5.292554 6.100098 6.100099 19 S 3.533503 3.533503 4.369462 5.003903 5.003903 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 3.453825 1.081195 2.700801 4.926752 6.004962 14 H 4.222410 2.700801 1.081195 3.719180 5.562410 15 H 4.664382 4.021100 1.080028 2.438923 4.766249 16 H 2.702958 1.080028 4.021100 5.614307 5.937634 17 O 4.684572 4.493460 4.493460 5.116977 5.727859 18 O 5.292556 3.801175 3.801174 5.672244 7.011488 19 S 4.369462 3.519507 3.519508 4.826772 5.854087 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562410 3.719180 0.000000 14 H 6.004962 4.926752 2.082652 0.000000 15 H 5.937634 5.614307 3.723099 1.799386 0.000000 16 H 4.766249 2.438923 1.799386 3.723099 5.101032 17 O 5.727860 5.116979 4.668884 4.668885 4.957543 18 O 7.011489 5.672246 3.352962 3.352962 4.332325 19 S 5.854087 4.826773 3.459575 3.459577 4.091751 16 17 18 19 16 H 0.000000 17 O 4.957544 0.000000 18 O 4.332327 2.632814 0.000000 19 S 4.091750 1.404768 1.406143 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): 1.4489019 0.5814891 0.5592302 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 322.7970210752 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 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) = -0.129399117860E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 0.000130524 -0.000003940 -0.000161928 2 6 0.000130538 0.000003942 -0.000161950 3 6 0.000066398 -0.000005727 -0.000070762 4 6 -0.000005179 0.000003596 0.000009614 5 6 -0.000005172 -0.000003598 0.000009600 6 6 0.000066398 0.000005727 -0.000070748 7 6 0.000192986 0.000005311 -0.000236005 8 6 0.000192977 -0.000005315 -0.000235987 9 1 0.000005775 -0.000000607 -0.000006569 10 1 -0.000007119 -0.000000829 0.000004753 11 1 -0.000007119 0.000000829 0.000004755 12 1 0.000005771 0.000000608 -0.000006561 13 1 0.000021695 -0.000000013 -0.000023727 14 1 0.000021688 0.000000017 -0.000023714 15 1 0.000016207 -0.000000369 -0.000020601 16 1 0.000016200 0.000000369 -0.000020595 17 8 -0.000543813 -0.000000006 0.000319131 18 8 0.000058167 0.000000006 0.000073570 19 16 -0.000356921 0.000000001 0.000617724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617724 RMS 0.000145743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551998 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21460 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901580 -0.744022 -0.962724 2 6 0 0.901580 0.744022 -0.962724 3 6 0 1.945430 1.416417 -0.169879 4 6 0 2.868293 0.729155 0.529834 5 6 0 2.868293 -0.729155 0.529834 6 6 0 1.945429 -1.416417 -0.169879 7 6 0 -0.000614 -1.470510 -1.643587 8 6 0 -0.000614 1.470511 -1.643586 9 1 0 1.934337 2.506549 -0.180097 10 1 0 3.638956 1.228997 1.115118 11 1 0 3.638955 -1.228997 1.115117 12 1 0 1.934337 -2.506549 -0.180098 13 1 0 -0.788007 -1.041084 -2.247395 14 1 0 -0.788009 1.041085 -2.247393 15 1 0 -0.008890 2.550446 -1.653488 16 1 0 -0.008890 -2.550445 -1.653490 17 8 0 -1.864534 0.000000 2.204045 18 8 0 -3.154972 0.000002 -0.090385 19 16 0 -2.079737 -0.000001 0.815801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090237 2.129649 3.441811 10 H 3.962758 3.470713 2.134098 1.089183 2.184225 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.143206 2.773390 4.222211 4.920903 4.602047 14 H 2.773390 2.143206 3.453784 4.602047 4.920903 15 H 3.487066 2.137587 2.703051 4.045019 4.878613 16 H 2.137587 3.487066 4.664382 4.878613 4.045019 17 O 4.270056 4.270056 4.707183 5.072898 5.072898 18 O 4.215467 4.215467 5.294020 6.098858 6.098858 19 S 3.550348 3.550348 4.379471 5.009635 5.009635 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658630 5.013098 4.305533 13 H 3.453784 1.081193 2.700496 4.926518 6.004811 14 H 4.222211 2.700496 1.081193 3.719202 5.562355 15 H 4.664382 4.020976 1.080012 2.439045 4.766360 16 H 2.703051 1.080012 4.020976 5.614286 5.937688 17 O 4.707182 4.521157 4.521157 5.137932 5.743221 18 O 5.294021 3.811144 3.811142 5.673791 7.008646 19 S 4.379470 3.540302 3.540302 4.836052 5.856916 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562355 3.719202 0.000000 14 H 6.004811 4.926518 2.082169 0.000000 15 H 5.937688 5.614286 3.722746 1.799422 0.000000 16 H 4.766360 2.439045 1.799422 3.722746 5.100891 17 O 5.743221 5.137931 4.696603 4.696601 4.982846 18 O 7.008647 5.673792 3.367354 3.367351 4.341186 19 S 5.856916 4.836050 3.483617 3.483616 4.109815 16 17 18 19 16 H 0.000000 17 O 4.982846 0.000000 18 O 4.341188 2.632421 0.000000 19 S 4.109814 1.404825 1.406167 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): 1.4421868 0.5795421 0.5564241 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 322.5392015432 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 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) = -0.130024855864E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000123335 -0.000003792 -0.000152255 2 6 0.000123320 0.000003791 -0.000152230 3 6 0.000063640 -0.000005484 -0.000067802 4 6 -0.000003297 0.000003443 0.000006324 5 6 -0.000003303 -0.000003443 0.000006336 6 6 0.000063639 0.000005484 -0.000067814 7 6 0.000181569 0.000005039 -0.000220527 8 6 0.000181577 -0.000005035 -0.000220543 9 1 0.000005523 -0.000000583 -0.000006272 10 1 -0.000006559 -0.000000792 0.000004115 11 1 -0.000006560 0.000000792 0.000004114 12 1 0.000005527 0.000000583 -0.000006280 13 1 0.000020422 -0.000000043 -0.000022085 14 1 0.000020429 0.000000040 -0.000022098 15 1 0.000015230 -0.000000351 -0.000019231 16 1 0.000015237 0.000000351 -0.000019237 17 8 -0.000524539 0.000000011 0.000297775 18 8 0.000064812 0.000000002 0.000068431 19 16 -0.000340004 -0.000000014 0.000589277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589277 RMS 0.000138688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348216 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45891 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906916 -0.744008 -0.969243 2 6 0 0.906916 0.744009 -0.969243 3 6 0 1.948094 1.416408 -0.172888 4 6 0 2.868396 0.729154 0.530202 5 6 0 2.868396 -0.729155 0.530201 6 6 0 1.948094 -1.416408 -0.172890 7 6 0 0.007042 -1.470458 -1.653188 8 6 0 0.007042 1.470459 -1.653187 9 1 0 1.937192 2.506537 -0.183361 10 1 0 3.637011 1.228990 1.118166 11 1 0 3.637012 -1.228991 1.118164 12 1 0 1.937193 -2.506537 -0.183364 13 1 0 -0.778593 -1.040851 -2.259152 14 1 0 -0.778592 1.040853 -2.259152 15 1 0 -0.001188 2.550378 -1.663318 16 1 0 -0.001188 -2.550377 -1.663319 17 8 0 -1.881342 0.000000 2.215101 18 8 0 -3.153548 0.000002 -0.089047 19 16 0 -2.085007 -0.000001 0.825060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.143110 2.773181 4.222018 4.920766 4.601975 14 H 2.773181 2.143110 3.453745 4.601975 4.920766 15 H 3.487029 2.137606 2.703140 4.045107 4.878665 16 H 2.137606 3.487029 4.664382 4.878665 4.045107 17 O 4.297439 4.297438 4.730040 5.092206 5.092207 18 O 4.220861 4.220860 5.295280 6.097454 6.097454 19 S 3.567166 3.567167 4.389535 5.015457 5.015457 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393729 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457981 12 H 1.090234 2.638054 4.658580 5.013074 4.305523 13 H 3.453745 1.081192 2.700203 4.926293 6.004666 14 H 4.222018 2.700203 1.081192 3.719224 5.562304 15 H 4.664382 4.020857 1.079997 2.439162 4.766467 16 H 2.703140 1.079997 4.020857 5.614265 5.937740 17 O 4.730042 4.548835 4.548835 5.159123 5.758985 18 O 5.295281 3.820748 3.820747 5.675143 7.005674 19 S 4.389535 3.560987 3.560988 4.845383 5.859848 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562304 3.719224 0.000000 14 H 6.004666 4.926293 2.081704 0.000000 15 H 5.937741 5.614265 3.722405 1.799456 0.000000 16 H 4.766467 2.439162 1.799456 3.722405 5.100754 17 O 5.758986 5.159125 4.724232 4.724232 5.008147 18 O 7.005675 5.675146 3.381293 3.381293 4.349726 19 S 5.859848 4.845383 3.507485 3.507487 4.127803 16 17 18 19 16 H 0.000000 17 O 5.008148 0.000000 18 O 4.349729 2.632035 0.000000 19 S 4.127802 1.404882 1.406191 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): 1.4356734 0.5775750 0.5536366 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 322.2844492600 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 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) = -0.130617940982E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-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 0.000116126 -0.000003625 -0.000142586 2 6 0.000116139 0.000003626 -0.000142608 3 6 0.000060887 -0.000005228 -0.000064856 4 6 -0.000001375 0.000003290 0.000003180 5 6 -0.000001370 -0.000003291 0.000003167 6 6 0.000060888 0.000005228 -0.000064845 7 6 0.000170161 0.000004741 -0.000205255 8 6 0.000170152 -0.000004745 -0.000205237 9 1 0.000005280 -0.000000556 -0.000005988 10 1 -0.000005988 -0.000000754 0.000003500 11 1 -0.000005987 0.000000754 0.000003500 12 1 0.000005276 0.000000556 -0.000005981 13 1 0.000019151 -0.000000061 -0.000020496 14 1 0.000019145 0.000000065 -0.000020484 15 1 0.000014271 -0.000000331 -0.000017894 16 1 0.000014264 0.000000331 -0.000017889 17 8 -0.000505100 -0.000000002 0.000276319 18 8 0.000071421 0.000000003 0.000063548 19 16 -0.000323343 -0.000000001 0.000560905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560905 RMS 0.000131685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280750 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70321 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912222 -0.743995 -0.975690 2 6 0 0.912222 0.743995 -0.975689 3 6 0 1.950790 1.416398 -0.175930 4 6 0 2.868586 0.729154 0.530438 5 6 0 2.868586 -0.729154 0.530438 6 6 0 1.950789 -1.416398 -0.175931 7 6 0 0.014613 -1.470408 -1.662623 8 6 0 0.014612 1.470409 -1.662622 9 1 0 1.940077 2.506525 -0.186652 10 1 0 3.635202 1.228984 1.121000 11 1 0 3.635202 -1.228985 1.121000 12 1 0 1.940076 -2.506525 -0.186653 13 1 0 -0.769301 -1.040627 -2.270687 14 1 0 -0.769302 1.040628 -2.270685 15 1 0 0.006425 2.550311 -1.672968 16 1 0 0.006426 -2.550310 -1.672970 17 8 0 -1.898430 0.000000 2.226124 18 8 0 -3.151860 0.000002 -0.087863 19 16 0 -2.090268 -0.000001 0.834344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780567 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.143018 2.772979 4.221833 4.920635 4.601906 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 H 3.486992 2.137625 2.703226 4.045192 4.878714 16 H 2.137625 3.486992 4.664382 4.878714 4.045192 17 O 4.324916 4.324916 4.753161 5.111894 5.111894 18 O 4.225935 4.225934 5.296317 6.095878 6.095879 19 S 3.583949 3.583950 4.399658 5.021381 5.021380 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922953 4.658530 2.638074 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305512 13 H 3.453708 1.081191 2.699920 4.926075 6.004526 14 H 4.221833 2.699920 1.081191 3.719245 5.562254 15 H 4.664382 4.020741 1.079983 2.439274 4.766570 16 H 2.703226 1.079983 4.020741 5.614244 5.937790 17 O 4.753161 4.576482 4.576481 5.180569 5.775187 18 O 5.296317 3.829951 3.829949 5.676288 7.002568 19 S 4.399657 3.581546 3.581545 4.854770 5.862899 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562254 3.719245 0.000000 14 H 6.004526 4.926075 2.081255 0.000000 15 H 5.937790 5.614244 3.722077 1.799489 0.000000 16 H 4.766570 2.439274 1.799489 3.722077 5.100622 17 O 5.775187 5.180569 4.751752 4.751750 5.033436 18 O 7.002568 5.676289 3.394734 3.394731 4.357913 19 S 5.862899 4.854768 3.531158 3.531156 4.145700 16 17 18 19 16 H 0.000000 17 O 5.033437 0.000000 18 O 4.357915 2.631657 0.000000 19 S 4.145700 1.404939 1.406216 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): 1.4293675 0.5755875 0.5508684 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 322.0329039247 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 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) = -0.131178659185E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 0.000108980 -0.000003452 -0.000133057 2 6 0.000108968 0.000003452 -0.000133036 3 6 0.000058152 -0.000004949 -0.000061885 4 6 0.000000609 0.000003107 0.000000148 5 6 0.000000603 -0.000003106 0.000000161 6 6 0.000058152 0.000004950 -0.000061897 7 6 0.000158778 0.000004439 -0.000190168 8 6 0.000158785 -0.000004435 -0.000190183 9 1 0.000005034 -0.000000529 -0.000005692 10 1 -0.000005403 -0.000000711 0.000002909 11 1 -0.000005403 0.000000712 0.000002907 12 1 0.000005038 0.000000529 -0.000005700 13 1 0.000017861 -0.000000082 -0.000018915 14 1 0.000017867 0.000000077 -0.000018926 15 1 0.000013298 -0.000000311 -0.000016561 16 1 0.000013305 0.000000311 -0.000016566 17 8 -0.000485563 0.000000010 0.000254783 18 8 0.000077955 0.000000003 0.000058984 19 16 -0.000307017 -0.000000014 0.000532695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532695 RMS 0.000124758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376384 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94752 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917491 -0.743981 -0.982055 2 6 0 0.917491 0.743982 -0.982054 3 6 0 1.953519 1.416389 -0.179004 4 6 0 2.868876 0.729153 0.530534 5 6 0 2.868876 -0.729154 0.530533 6 6 0 1.953520 -1.416389 -0.179006 7 6 0 0.022085 -1.470361 -1.671875 8 6 0 0.022085 1.470362 -1.671874 9 1 0 1.942992 2.506513 -0.189969 10 1 0 3.633547 1.228978 1.123607 11 1 0 3.633547 -1.228978 1.123605 12 1 0 1.942993 -2.506513 -0.189972 13 1 0 -0.760156 -1.040411 -2.281971 14 1 0 -0.760155 1.040412 -2.281971 15 1 0 0.013938 2.550248 -1.682423 16 1 0 0.013938 -2.550247 -1.682425 17 8 0 -1.915815 0.000001 2.237108 18 8 0 -3.149886 0.000002 -0.086845 19 16 0 -2.095519 -0.000002 0.843652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142930 2.772785 4.221655 4.920509 4.601840 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 H 3.486957 2.137644 2.703309 4.045273 4.878762 16 H 2.137644 3.486957 4.664381 4.878762 4.045273 17 O 4.352487 4.352486 4.776557 5.131990 5.131991 18 O 4.230658 4.230657 5.297111 6.094120 6.094121 19 S 3.600687 3.600687 4.409841 5.027418 5.027418 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 3.453673 1.081191 2.699648 4.925866 6.004391 14 H 4.221654 2.699648 1.081191 3.719265 5.562206 15 H 4.664381 4.020630 1.079968 2.439382 4.766669 16 H 2.703309 1.079968 4.020630 5.614223 5.937838 17 O 4.776559 4.604082 4.604081 5.202278 5.791864 18 O 5.297112 3.838709 3.838707 5.677203 6.999323 19 S 4.409841 3.601955 3.601957 4.864212 5.866086 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562206 3.719265 0.000000 14 H 6.004391 4.925866 2.080823 0.000000 15 H 5.937838 5.614223 3.721761 1.799522 0.000000 16 H 4.766669 2.439382 1.799522 3.721761 5.100494 17 O 5.791865 5.202281 4.779130 4.779130 5.058699 18 O 6.999324 5.677206 3.407616 3.407616 4.365708 19 S 5.866086 4.864213 3.554598 3.554600 4.163489 16 17 18 19 16 H 0.000000 17 O 5.058700 0.000000 18 O 4.365710 2.631290 0.000000 19 S 4.163488 1.404995 1.406241 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): 1.4232762 0.5735796 0.5481204 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 321.7847254165 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 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) = -0.131707415244E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000101862 -0.000003253 -0.000123609 2 6 0.000101872 0.000003252 -0.000123628 3 6 0.000055470 -0.000004651 -0.000058936 4 6 0.000002618 0.000002927 -0.000002725 5 6 0.000002624 -0.000002927 -0.000002737 6 6 0.000055472 0.000004651 -0.000058927 7 6 0.000147492 0.000004123 -0.000175385 8 6 0.000147483 -0.000004127 -0.000175368 9 1 0.000004796 -0.000000497 -0.000005408 10 1 -0.000004809 -0.000000667 0.000002344 11 1 -0.000004809 0.000000666 0.000002346 12 1 0.000004793 0.000000498 -0.000005402 13 1 0.000016577 -0.000000094 -0.000017384 14 1 0.000016571 0.000000100 -0.000017374 15 1 0.000012358 -0.000000289 -0.000015272 16 1 0.000012352 0.000000289 -0.000015270 17 8 -0.000465986 -0.000000003 0.000233245 18 8 0.000084364 0.000000005 0.000054804 19 16 -0.000291101 -0.000000002 0.000504686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504686 RMS 0.000117934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013657283 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19183 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922718 -0.743968 -0.988330 2 6 0 0.922718 0.743968 -0.988329 3 6 0 1.956287 1.416379 -0.182113 4 6 0 2.869278 0.729152 0.530478 5 6 0 2.869278 -0.729153 0.530478 6 6 0 1.956287 -1.416379 -0.182113 7 6 0 0.029447 -1.470315 -1.680928 8 6 0 0.029446 1.470316 -1.680926 9 1 0 1.945944 2.506501 -0.193315 10 1 0 3.632067 1.228971 1.125963 11 1 0 3.632066 -1.228972 1.125963 12 1 0 1.945943 -2.506501 -0.193316 13 1 0 -0.751175 -1.040204 -2.292982 14 1 0 -0.751176 1.040205 -2.292980 15 1 0 0.021336 2.550187 -1.691667 16 1 0 0.021336 -2.550186 -1.691670 17 8 0 -1.933518 0.000000 2.248045 18 8 0 -3.147602 0.000002 -0.086009 19 16 0 -2.100760 -0.000002 0.852982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.142846 2.772599 4.221483 4.920389 4.601777 14 H 2.772599 2.142846 3.453639 4.601777 4.920389 15 H 3.486922 2.137662 2.703389 4.045352 4.878808 16 H 2.137662 3.486922 4.664380 4.878809 4.045352 17 O 4.380148 4.380147 4.800248 5.152528 5.152528 18 O 4.234995 4.234994 5.297646 6.092172 6.092173 19 S 3.617366 3.617366 4.420089 5.033582 5.033582 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081192 2.699387 4.925664 6.004261 14 H 4.221483 2.699387 1.081192 3.719284 5.562160 15 H 4.664380 4.020524 1.079955 2.439485 4.766764 16 H 2.703389 1.079955 4.020524 5.614202 5.937883 17 O 4.800248 4.631617 4.631616 5.224271 5.809059 18 O 5.297646 3.846978 3.846975 5.677875 6.995938 19 S 4.420088 3.622195 3.622195 4.873716 5.869429 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562160 3.719284 0.000000 14 H 6.004261 4.925664 2.080409 0.000000 15 H 5.937883 5.614202 3.721459 1.799554 0.000000 16 H 4.766764 2.439485 1.799554 3.721459 5.100372 17 O 5.809059 5.224271 4.806338 4.806335 5.083919 18 O 6.995939 5.677876 3.419886 3.419883 4.373071 19 S 5.869428 4.873714 3.577777 3.577776 4.181147 16 17 18 19 16 H 0.000000 17 O 5.083921 0.000000 18 O 4.373074 2.630933 0.000000 19 S 4.181146 1.405052 1.406266 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): 1.4174078 0.5715510 0.5453939 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 321.5400913436 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 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) = -0.132204735795E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 0.000094863 -0.000003045 -0.000114362 2 6 0.000094852 0.000003047 -0.000114340 3 6 0.000052832 -0.000004333 -0.000055985 4 6 0.000004683 0.000002732 -0.000005473 5 6 0.000004679 -0.000002733 -0.000005465 6 6 0.000052831 0.000004334 -0.000055996 7 6 0.000136322 0.000003801 -0.000160880 8 6 0.000136328 -0.000003797 -0.000160893 9 1 0.000004559 -0.000000464 -0.000005115 10 1 -0.000004206 -0.000000619 0.000001813 11 1 -0.000004205 0.000000620 0.000001810 12 1 0.000004561 0.000000463 -0.000005120 13 1 0.000015286 -0.000000110 -0.000015876 14 1 0.000015291 0.000000104 -0.000015885 15 1 0.000011412 -0.000000267 -0.000014002 16 1 0.000011418 0.000000267 -0.000014004 17 8 -0.000446438 0.000000011 0.000211708 18 8 0.000090627 0.000000003 0.000051077 19 16 -0.000275693 -0.000000015 0.000476989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476989 RMS 0.000111243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170843 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43614 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927897 -0.743954 -0.994503 2 6 0 0.927896 0.743955 -0.994502 3 6 0 1.959098 1.416370 -0.185256 4 6 0 2.869808 0.729151 0.530258 5 6 0 2.869808 -0.729152 0.530257 6 6 0 1.959098 -1.416370 -0.185258 7 6 0 0.036680 -1.470272 -1.689757 8 6 0 0.036680 1.470273 -1.689756 9 1 0 1.948933 2.506489 -0.196688 10 1 0 3.630786 1.228964 1.128049 11 1 0 3.630786 -1.228965 1.128048 12 1 0 1.948935 -2.506489 -0.196691 13 1 0 -0.742387 -1.040005 -2.303683 14 1 0 -0.742387 1.040006 -2.303683 15 1 0 0.028603 2.550128 -1.700680 16 1 0 0.028604 -2.550127 -1.700682 17 8 0 -1.951558 0.000001 2.258926 18 8 0 -3.144986 0.000002 -0.085371 19 16 0 -2.105989 -0.000002 0.862331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.142766 2.772420 4.221319 4.920273 4.601717 14 H 2.772420 2.142766 3.453607 4.601717 4.920273 15 H 3.486889 2.137681 2.703466 4.045428 4.878853 16 H 2.137680 3.486889 4.664378 4.878853 4.045428 17 O 4.407894 4.407893 4.824246 5.173541 5.173542 18 O 4.238911 4.238910 5.297900 6.090025 6.090026 19 S 3.633973 3.633974 4.430404 5.039890 5.039890 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573385 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638126 4.658389 5.012977 4.305481 13 H 3.453607 1.081194 2.699138 4.925470 6.004136 14 H 4.221319 2.699138 1.081194 3.719302 5.562116 15 H 4.664378 4.020423 1.079941 2.439583 4.766855 16 H 2.703466 1.079941 4.020423 5.614181 5.937927 17 O 4.824248 4.659065 4.659064 5.246556 5.826816 18 O 5.297902 3.854706 3.854704 5.678281 6.992411 19 S 4.430404 3.642235 3.642237 4.883279 5.872950 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562116 3.719301 0.000000 14 H 6.004136 4.925470 2.080011 0.000000 15 H 5.937927 5.614181 3.721169 1.799585 0.000000 16 H 4.766854 2.439583 1.799585 3.721169 5.100256 17 O 5.826818 5.246560 4.833333 4.833333 5.109077 18 O 6.992412 5.678284 3.431472 3.431471 4.379958 19 S 5.872950 4.883279 3.600647 3.600649 4.198652 16 17 18 19 16 H 0.000000 17 O 5.109079 0.000000 18 O 4.379961 2.630589 0.000000 19 S 4.198650 1.405107 1.406291 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): 1.4117721 0.5695014 0.5426898 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 321.2992061455 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 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) = -0.132671269998E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000087991 -0.000002816 -0.000105260 2 6 0.000088003 0.000002814 -0.000105282 3 6 0.000050247 -0.000003992 -0.000053102 4 6 0.000006775 0.000002512 -0.000008040 5 6 0.000006779 -0.000002512 -0.000008049 6 6 0.000050248 0.000003991 -0.000053093 7 6 0.000125324 0.000003459 -0.000146759 8 6 0.000125315 -0.000003463 -0.000146743 9 1 0.000004329 -0.000000429 -0.000004834 10 1 -0.000003595 -0.000000568 0.000001311 11 1 -0.000003595 0.000000568 0.000001313 12 1 0.000004328 0.000000429 -0.000004830 13 1 0.000014011 -0.000000110 -0.000014432 14 1 0.000014005 0.000000116 -0.000014423 15 1 0.000010497 -0.000000243 -0.000012771 16 1 0.000010490 0.000000243 -0.000012768 17 8 -0.000426977 0.000000000 0.000190206 18 8 0.000096707 0.000000004 0.000047864 19 16 -0.000260882 -0.000000003 0.000449691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449691 RMS 0.000104714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016959120 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68044 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933019 -0.743941 -1.000562 2 6 0 0.933019 0.743942 -1.000561 3 6 0 1.961958 1.416360 -0.188437 4 6 0 2.870484 0.729150 0.529858 5 6 0 2.870484 -0.729151 0.529857 6 6 0 1.961957 -1.416360 -0.188438 7 6 0 0.043768 -1.470231 -1.698342 8 6 0 0.043767 1.470232 -1.698340 9 1 0 1.951969 2.506476 -0.200093 10 1 0 3.629732 1.228958 1.129838 11 1 0 3.629731 -1.228959 1.129838 12 1 0 1.951969 -2.506476 -0.200094 13 1 0 -0.733818 -1.039814 -2.314043 14 1 0 -0.733819 1.039816 -2.314041 15 1 0 0.035722 2.550073 -1.709436 16 1 0 0.035723 -2.550072 -1.709439 17 8 0 -1.969957 0.000001 2.269740 18 8 0 -3.142011 0.000002 -0.084947 19 16 0 -2.111206 -0.000002 0.871695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.142689 2.772249 4.221161 4.920163 4.601660 14 H 2.772249 2.142689 3.453576 4.601660 4.920163 15 H 3.486857 2.137698 2.703539 4.045500 4.878895 16 H 2.137698 3.486857 4.664377 4.878895 4.045500 17 O 4.435718 4.435717 4.848573 5.195067 5.195067 18 O 4.242366 4.242365 5.297856 6.087671 6.087672 19 S 3.650493 3.650493 4.440791 5.046361 5.046360 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922867 4.658345 2.638139 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 H 3.453576 1.081197 2.698900 4.925283 6.004016 14 H 4.221161 2.698900 1.081197 3.719318 5.562073 15 H 4.664377 4.020327 1.079928 2.439676 4.766941 16 H 2.703539 1.079928 4.020327 5.614161 5.937968 17 O 4.848573 4.686400 4.686397 5.269155 5.845188 18 O 5.297857 3.861841 3.861838 5.678407 6.988743 19 S 4.440790 3.662046 3.662046 4.892909 5.876678 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562073 3.719318 0.000000 14 H 6.004016 4.925283 2.079630 0.000000 15 H 5.937968 5.614161 3.720892 1.799616 0.000000 16 H 4.766941 2.439676 1.799616 3.720892 5.100145 17 O 5.845188 5.269156 4.860074 4.860071 5.134146 18 O 6.988744 5.678408 3.442308 3.442304 4.386321 19 S 5.876677 4.892907 3.623167 3.623166 4.215972 16 17 18 19 16 H 0.000000 17 O 5.134149 0.000000 18 O 4.386325 2.630259 0.000000 19 S 4.215972 1.405162 1.406315 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): 1.4063806 0.5674305 0.5400095 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 321.0623031822 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 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) = -0.133107786949E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 0.000081286 -0.000002570 -0.000096414 2 6 0.000081279 0.000002570 -0.000096398 3 6 0.000047738 -0.000003630 -0.000050223 4 6 0.000008906 0.000002284 -0.000010475 5 6 0.000008901 -0.000002284 -0.000010466 6 6 0.000047733 0.000003631 -0.000050226 7 6 0.000114532 0.000003116 -0.000133018 8 6 0.000114533 -0.000003112 -0.000133023 9 1 0.000004112 -0.000000391 -0.000004559 10 1 -0.000002977 -0.000000514 0.000000842 11 1 -0.000002978 0.000000514 0.000000842 12 1 0.000004112 0.000000390 -0.000004562 13 1 0.000012738 -0.000000113 -0.000013019 14 1 0.000012740 0.000000110 -0.000013024 15 1 0.000009590 -0.000000219 -0.000011572 16 1 0.000009594 0.000000219 -0.000011574 17 8 -0.000407673 0.000000006 0.000168774 18 8 0.000102578 0.000000003 0.000045228 19 16 -0.000246744 -0.000000009 0.000422868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422868 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019080681 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92474 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938077 -0.743928 -1.006492 2 6 0 0.938076 0.743929 -1.006491 3 6 0 1.964872 1.416351 -0.191656 4 6 0 2.871327 0.729149 0.529263 5 6 0 2.871327 -0.729150 0.529263 6 6 0 1.964872 -1.416351 -0.191657 7 6 0 0.050690 -1.470193 -1.706652 8 6 0 0.050689 1.470194 -1.706650 9 1 0 1.955054 2.506464 -0.203528 10 1 0 3.628936 1.228951 1.131304 11 1 0 3.628936 -1.228952 1.131303 12 1 0 1.955054 -2.506464 -0.203530 13 1 0 -0.725501 -1.039632 -2.324017 14 1 0 -0.725502 1.039634 -2.324015 15 1 0 0.042673 2.550021 -1.717908 16 1 0 0.042674 -2.550019 -1.717911 17 8 0 -1.988737 0.000001 2.280472 18 8 0 -3.138651 0.000003 -0.084754 19 16 0 -2.116411 -0.000002 0.881069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142616 2.772085 4.221010 4.920057 4.601605 14 H 2.772085 2.142616 3.453547 4.601605 4.920057 15 H 3.486827 2.137716 2.703610 4.045570 4.878936 16 H 2.137716 3.486827 4.664375 4.878936 4.045570 17 O 4.463608 4.463607 4.873242 5.217145 5.217146 18 O 4.245320 4.245319 5.297492 6.085105 6.085106 19 S 3.666907 3.666907 4.451254 5.053014 5.053014 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393664 5.305018 4.573405 2.493129 0.000000 11 H 2.134115 4.573405 5.305018 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 3.453547 1.081200 2.698674 4.925104 6.003901 14 H 4.221010 2.698674 1.081200 3.719333 5.562032 15 H 4.664375 4.020237 1.079915 2.439764 4.767024 16 H 2.703610 1.079915 4.020237 5.614141 5.938006 17 O 4.873243 4.713585 4.713583 5.292079 5.864226 18 O 5.297494 3.868323 3.868320 5.678230 6.984937 19 S 4.451253 3.681587 3.681587 4.902606 5.880642 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562032 3.719333 0.000000 14 H 6.003901 4.925104 2.079266 0.000000 15 H 5.938006 5.614141 3.720627 1.799646 0.000000 16 H 4.767024 2.439764 1.799646 3.720627 5.100040 17 O 5.864227 5.292081 4.886504 4.886502 5.159096 18 O 6.984938 5.678232 3.452308 3.452306 4.392107 19 S 5.880641 4.902605 3.645276 3.645276 4.233077 16 17 18 19 16 H 0.000000 17 O 5.159099 0.000000 18 O 4.392112 2.629943 0.000000 19 S 4.233076 1.405215 1.406339 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): 1.4012471 0.5653377 0.5373545 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 320.8296501244 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 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) = -0.133515171905E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 0.000074758 -0.000002307 -0.000087780 2 6 0.000074759 0.000002307 -0.000087784 3 6 0.000045323 -0.000003249 -0.000047445 4 6 0.000011049 0.000002044 -0.000012720 5 6 0.000011050 -0.000002044 -0.000012722 6 6 0.000045324 0.000003248 -0.000047444 7 6 0.000104001 0.000002756 -0.000119735 8 6 0.000103998 -0.000002758 -0.000119730 9 1 0.000003897 -0.000000352 -0.000004284 10 1 -0.000002358 -0.000000456 0.000000412 11 1 -0.000002358 0.000000456 0.000000412 12 1 0.000003897 0.000000352 -0.000004283 13 1 0.000011487 -0.000000108 -0.000011671 14 1 0.000011487 0.000000110 -0.000011670 15 1 0.000008710 -0.000000194 -0.000010410 16 1 0.000008709 0.000000194 -0.000010410 17 8 -0.000388581 0.000000004 0.000147426 18 8 0.000108207 0.000000004 0.000043235 19 16 -0.000233359 -0.000000008 0.000396605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396605 RMS 0.000092259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021602691 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16904 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943061 -0.743915 -1.012276 2 6 0 0.943060 0.743916 -1.012275 3 6 0 1.967850 1.416341 -0.194914 4 6 0 2.872357 0.729148 0.528456 5 6 0 2.872357 -0.729149 0.528456 6 6 0 1.967850 -1.416341 -0.194915 7 6 0 0.057422 -1.470157 -1.714655 8 6 0 0.057421 1.470158 -1.714653 9 1 0 1.958198 2.506451 -0.206995 10 1 0 3.628433 1.228944 1.132414 11 1 0 3.628433 -1.228945 1.132413 12 1 0 1.958197 -2.506451 -0.206997 13 1 0 -0.717471 -1.039458 -2.333560 14 1 0 -0.717472 1.039460 -2.333558 15 1 0 0.049431 2.549971 -1.726065 16 1 0 0.049432 -2.549970 -1.726068 17 8 0 -2.007920 0.000001 2.291105 18 8 0 -3.134881 0.000003 -0.084811 19 16 0 -2.121602 -0.000002 0.890443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 H 3.486797 2.137734 2.703677 4.045637 4.878975 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 O 4.491550 4.491549 4.898271 5.239818 5.239819 18 O 4.247731 4.247730 5.296792 6.082324 6.082325 19 S 3.683192 3.683193 4.461799 5.059874 5.059874 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 H 4.664374 4.020152 1.079903 2.439848 4.767103 16 H 2.703677 1.079903 4.020152 5.614122 5.938043 17 O 4.898272 4.740582 4.740579 5.315344 5.883990 18 O 5.296794 3.874089 3.874085 5.677734 6.981000 19 S 4.461798 3.700816 3.700816 4.912377 5.884876 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 H 5.938043 5.614122 3.720375 1.799676 0.000000 16 H 4.767103 2.439848 1.799676 3.720375 5.099941 17 O 5.883991 5.315346 4.912561 4.912558 5.183888 18 O 6.981001 5.677737 3.461390 3.461387 4.397260 19 S 5.884875 4.912375 3.666913 3.666912 4.249926 16 17 18 19 16 H 0.000000 17 O 5.183892 0.000000 18 O 4.397265 2.629642 0.000000 19 S 4.249925 1.405267 1.406363 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): 1.3963873 0.5632227 0.5347264 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 320.6015527517 Hartrees. Integral buffers will 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: "H:\3rd Year\Computational_Transition_States\Exercise 3\complete cheletropic\cheletropic_PM6_IRC_attempt1.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 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) = -0.133894420481E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 0.000068452 -0.000002023 -0.000079438 2 6 0.000068451 0.000002024 -0.000079434 3 6 0.000043005 -0.000002847 -0.000044718 4 6 0.000013214 0.000001787 -0.000014812 5 6 0.000013213 -0.000001788 -0.000014811 6 6 0.000043005 0.000002848 -0.000044719 7 6 0.000093755 0.000002393 -0.000106916 8 6 0.000093754 -0.000002392 -0.000106916 9 1 0.000003693 -0.000000311 -0.000004017 10 1 -0.000001739 -0.000000396 0.000000015 11 1 -0.000001739 0.000000396 0.000000014 12 1 0.000003693 0.000000311 -0.000004018 13 1 0.000010256 -0.000000101 -0.000010373 14 1 0.000010256 0.000000100 -0.000010374 15 1 0.000007856 -0.000000168 -0.000009292 16 1 0.000007857 0.000000168 -0.000009292 17 8 -0.000369753 0.000000005 0.000126195 18 8 0.000113575 0.000000003 0.000041931 19 16 -0.000220805 -0.000000008 0.000370974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370974 RMS 0.000086392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024600757 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41334 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41334 2 -0.01735 -14.16904 3 -0.01731 -13.92474 4 -0.01727 -13.68044 5 -0.01722 -13.43614 6 -0.01717 -13.19183 7 -0.01712 -12.94752 8 -0.01706 -12.70321 9 -0.01700 -12.45891 10 -0.01694 -12.21460 11 -0.01688 -11.97029 12 -0.01681 -11.72598 13 -0.01673 -11.48166 14 -0.01666 -11.23735 15 -0.01658 -10.99304 16 -0.01650 -10.74873 17 -0.01641 -10.50442 18 -0.01632 -10.26010 19 -0.01623 -10.01579 20 -0.01614 -9.77148 21 -0.01604 -9.52716 22 -0.01593 -9.28285 23 -0.01583 -9.03854 24 -0.01572 -8.79423 25 -0.01560 -8.54992 26 -0.01548 -8.30560 27 -0.01536 -8.06129 28 -0.01523 -7.81698 29 -0.01510 -7.57267 30 -0.01495 -7.32836 31 -0.01480 -7.08405 32 -0.01464 -6.83974 33 -0.01447 -6.59543 34 -0.01429 -6.35112 35 -0.01409 -6.10681 36 -0.01388 -5.86250 37 -0.01366 -5.61819 38 -0.01341 -5.37388 39 -0.01315 -5.12957 40 -0.01286 -4.88528 41 -0.01255 -4.64099 42 -0.01221 -4.39670 43 -0.01184 -4.15243 44 -0.01143 -3.90817 45 -0.01098 -3.66391 46 -0.01049 -3.41966 47 -0.00995 -3.17541 48 -0.00935 -2.93116 49 -0.00869 -2.68691 50 -0.00797 -2.44266 51 -0.00718 -2.19840 52 -0.00634 -1.95414 53 -0.00543 -1.70986 54 -0.00448 -1.46559 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00340 0.73276 64 -0.00647 0.97705 65 -0.01052 1.22133 66 -0.01536 1.46562 67 -0.02077 1.70990 68 -0.02655 1.95418 69 -0.03252 2.19846 70 -0.03854 2.44274 71 -0.04448 2.68702 72 -0.05024 2.93130 73 -0.05572 3.17557 74 -0.06083 3.41984 75 -0.06549 3.66409 76 -0.06964 3.90830 77 -0.07325 4.15244 78 -0.07631 4.39647 79 -0.07884 4.64035 80 -0.08093 4.88413 81 -0.08267 5.12797 82 -0.08415 5.37195 83 -0.08540 5.61601 84 -0.08648 5.86006 85 -0.08741 6.10405 86 -0.08822 6.34800 87 -0.08895 6.59198 88 -0.08963 6.83604 89 -0.09026 7.08018 90 -0.09087 7.32440 91 -0.09145 7.56866 92 -0.09202 7.81294 93 -0.09257 8.05724 94 -0.09310 8.30155 95 -0.09362 8.54585 96 -0.09413 8.79016 97 -0.09462 9.03447 98 -0.09510 9.27878 99 -0.09556 9.52309 100 -0.09601 9.76740 101 -0.09645 10.01171 102 -0.09687 10.25603 103 -0.09729 10.50034 104 -0.09769 10.74465 105 -0.09807 10.98896 106 -0.09845 11.23327 107 -0.09881 11.47758 108 -0.09916 11.72190 109 -0.09950 11.96621 110 -0.09983 12.21052 111 -0.10015 12.45483 112 -0.10045 12.69914 113 -0.10075 12.94345 114 -0.10103 13.18777 115 -0.10130 13.43208 116 -0.10157 13.67639 117 -0.10182 13.92070 118 -0.10207 14.16501 119 -0.10230 14.40933 120 -0.10253 14.65364 121 -0.10274 14.89795 122 -0.10295 15.14226 123 -0.10315 15.38657 124 -0.10333 15.63088 125 -0.10351 15.87519 126 -0.10369 16.11951 127 -0.10385 16.36382 128 -0.10401 16.60813 129 -0.10415 16.85244 130 -0.10429 17.09675 131 -0.10443 17.34106 132 -0.10455 17.58538 133 -0.10467 17.82969 134 -0.10478 18.07400 135 -0.10488 18.31831 136 -0.10498 18.56262 137 -0.10507 18.80693 138 -0.10515 19.05125 139 -0.10523 19.29556 140 -0.10530 19.53987 141 -0.10536 19.78419 142 -0.10541 20.02850 143 -0.10547 20.27281 144 -0.10551 20.51713 145 -0.10555 20.76145 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943061 -0.743915 -1.012276 2 6 0 0.943060 0.743916 -1.012275 3 6 0 1.967850 1.416341 -0.194914 4 6 0 2.872357 0.729148 0.528456 5 6 0 2.872357 -0.729149 0.528456 6 6 0 1.967850 -1.416341 -0.194915 7 6 0 0.057422 -1.470157 -1.714655 8 6 0 0.057421 1.470158 -1.714653 9 1 0 1.958198 2.506451 -0.206995 10 1 0 3.628433 1.228944 1.132414 11 1 0 3.628433 -1.228945 1.132413 12 1 0 1.958197 -2.506451 -0.206997 13 1 0 -0.717471 -1.039458 -2.333560 14 1 0 -0.717472 1.039460 -2.333558 15 1 0 0.049431 2.549971 -1.726065 16 1 0 0.049432 -2.549970 -1.726068 17 8 0 -2.007920 0.000001 2.291105 18 8 0 -3.134881 0.000003 -0.084811 19 16 0 -2.121602 -0.000002 0.890443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218098 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142546 2.771927 4.220865 4.919957 4.601553 14 H 2.771927 2.142546 3.453519 4.601553 4.919957 15 H 3.486797 2.137734 2.703677 4.045637 4.878975 16 H 2.137734 3.486797 4.664374 4.878975 4.045637 17 O 4.491550 4.491549 4.898271 5.239818 5.239819 18 O 4.247731 4.247730 5.296792 6.082324 6.082325 19 S 3.683192 3.683193 4.461799 5.059874 5.059874 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393652 5.305004 4.573412 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 3.453519 1.081205 2.698458 4.924932 6.003791 14 H 4.220865 2.698458 1.081205 3.719347 5.561992 15 H 4.664374 4.020152 1.079903 2.439848 4.767103 16 H 2.703677 1.079903 4.020152 5.614122 5.938043 17 O 4.898272 4.740582 4.740579 5.315344 5.883990 18 O 5.296794 3.874089 3.874085 5.677734 6.981000 19 S 4.461798 3.700816 3.700816 4.912377 5.884876 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561992 3.719347 0.000000 14 H 6.003791 4.924932 2.078918 0.000000 15 H 5.938043 5.614122 3.720375 1.799676 0.000000 16 H 4.767103 2.439848 1.799676 3.720375 5.099941 17 O 5.883991 5.315346 4.912561 4.912558 5.183888 18 O 6.981001 5.677737 3.461390 3.461387 4.397260 19 S 5.884875 4.912375 3.666913 3.666912 4.249926 16 17 18 19 16 H 0.000000 17 O 5.183892 0.000000 18 O 4.397265 2.629642 0.000000 19 S 4.249925 1.405267 1.406363 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): 1.3963873 0.5632227 0.5347264 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00106 0.00952 0.39489 -0.29803 -0.30598 2 1PX -0.00116 -0.00199 0.03835 0.14468 -0.00080 3 1PY 0.00021 0.00093 0.04477 -0.01632 0.20503 4 1PZ 0.00017 -0.00096 0.03216 0.11371 -0.00188 5 2 C 1S 0.00106 0.00952 0.39489 -0.29803 0.30598 6 1PX -0.00116 -0.00199 0.03835 0.14468 0.00080 7 1PY -0.00021 -0.00093 -0.04477 0.01632 0.20503 8 1PZ 0.00017 -0.00096 0.03216 0.11371 0.00188 9 3 C 1S 0.00001 0.00421 0.34880 0.14056 0.37625 10 1PX -0.00024 -0.00097 -0.00421 0.14033 -0.03198 11 1PY -0.00002 -0.00139 -0.11781 -0.05644 -0.00121 12 1PZ -0.00003 -0.00083 -0.00274 0.11196 -0.02498 13 4 C 1S -0.00012 0.00279 0.33119 0.37183 0.17153 14 1PX -0.00002 -0.00104 -0.09027 -0.02341 -0.06565 15 1PY 0.00000 -0.00039 -0.04643 -0.06096 0.11822 16 1PZ 0.00002 -0.00090 -0.07199 -0.01875 -0.05239 17 5 C 1S -0.00012 0.00279 0.33119 0.37183 -0.17153 18 1PX -0.00002 -0.00104 -0.09027 -0.02341 0.06565 19 1PY 0.00000 0.00039 0.04643 0.06096 0.11822 20 1PZ 0.00002 -0.00090 -0.07199 -0.01875 0.05239 21 6 C 1S 0.00001 0.00421 0.34880 0.14056 -0.37625 22 1PX -0.00024 -0.00097 -0.00421 0.14033 0.03198 23 1PY 0.00002 0.00139 0.11781 0.05644 -0.00121 24 1PZ -0.00003 -0.00083 -0.00274 0.11196 0.02498 25 7 C 1S 0.00153 0.00853 0.19151 -0.33306 -0.30886 26 1PX -0.00075 -0.00003 0.06944 -0.05130 -0.08715 27 1PY 0.00067 0.00273 0.06282 -0.08565 -0.00884 28 1PZ 0.00064 0.00155 0.05568 -0.04145 -0.06987 29 8 C 1S 0.00153 0.00853 0.19151 -0.33306 0.30886 30 1PX -0.00075 -0.00003 0.06944 -0.05130 0.08715 31 1PY -0.00067 -0.00273 -0.06282 0.08565 -0.00884 32 1PZ 0.00064 0.00155 0.05568 -0.04145 0.06987 33 9 H 1S 0.00005 0.00141 0.10908 0.03294 0.17366 34 10 H 1S -0.00005 0.00069 0.09721 0.14311 0.06869 35 11 H 1S -0.00005 0.00069 0.09721 0.14311 -0.06869 36 12 H 1S 0.00005 0.00141 0.10908 0.03294 -0.17366 37 13 H 1S 0.00166 0.00538 0.06855 -0.14797 -0.09078 38 14 H 1S 0.00166 0.00538 0.06855 -0.14797 0.09078 39 15 H 1S 0.00058 0.00281 0.06348 -0.11311 0.13999 40 16 H 1S 0.00058 0.00281 0.06348 -0.11311 -0.13999 41 17 O 1S 0.45519 -0.58096 0.00927 -0.00461 0.00000 42 1PX -0.05035 -0.00378 0.00127 -0.00181 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00074 44 1PZ -0.25629 0.17747 -0.00305 0.00168 0.00000 45 18 O 1S 0.44518 0.58843 -0.01266 0.01082 0.00000 46 1PX 0.16423 0.14302 -0.00144 -0.00081 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00101 48 1PZ 0.19917 0.11297 -0.00339 0.00370 0.00000 49 19 S 1S 0.63470 0.00557 0.00208 -0.00333 0.00000 50 1PX -0.18380 -0.21345 0.00953 -0.01006 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00305 52 1PZ 0.09203 -0.44679 0.00462 0.00059 0.00000 53 1D 0 0.08980 -0.05040 0.00080 -0.00050 0.00000 54 1D+1 0.07487 0.04881 -0.00124 0.00123 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00012 56 1D+2 0.03128 0.02974 -0.00059 0.00055 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S 0.14304 -0.16697 0.22390 0.00419 -0.19710 2 1PX -0.13032 -0.19234 -0.02904 0.00206 -0.12819 3 1PY -0.09481 -0.07114 0.31046 0.00067 0.11176 4 1PZ -0.10300 -0.15348 -0.02169 -0.00619 -0.10279 5 2 C 1S -0.14304 -0.16697 0.22390 0.00419 0.19710 6 1PX 0.13032 -0.19234 -0.02904 0.00206 0.12819 7 1PY -0.09481 0.07114 -0.31046 -0.00067 0.11176 8 1PZ 0.10300 -0.15348 -0.02169 -0.00619 0.10279 9 3 C 1S 0.28581 -0.20990 -0.27562 -0.00421 0.14151 10 1PX 0.15032 0.12387 -0.02794 -0.00010 -0.22349 11 1PY -0.01425 0.01249 -0.20762 -0.00210 0.01755 12 1PZ 0.12015 0.09863 -0.02205 -0.00233 -0.17810 13 4 C 1S 0.29003 0.28510 0.09216 0.00213 -0.23901 14 1PX -0.05713 0.14795 0.08408 0.00307 -0.06626 15 1PY 0.19025 -0.12356 -0.20387 -0.00368 -0.14437 16 1PZ -0.04567 0.11820 0.06738 0.00139 -0.05284 17 5 C 1S -0.29003 0.28510 0.09216 0.00213 0.23901 18 1PX 0.05713 0.14795 0.08408 0.00307 0.06626 19 1PY 0.19025 0.12356 0.20387 0.00368 -0.14437 20 1PZ 0.04567 0.11820 0.06738 0.00139 0.05284 21 6 C 1S -0.28581 -0.20990 -0.27562 -0.00421 -0.14151 22 1PX -0.15032 0.12387 -0.02794 -0.00010 0.22349 23 1PY -0.01425 -0.01249 0.20762 0.00210 0.01755 24 1PZ -0.12015 0.09863 -0.02205 -0.00233 0.17810 25 7 C 1S 0.34708 0.29647 -0.17154 0.00347 0.25729 26 1PX 0.02860 -0.08566 0.04435 0.00491 -0.16908 27 1PY 0.00953 -0.01012 0.17990 0.00003 -0.06836 28 1PZ 0.02334 -0.06774 0.03553 -0.00256 -0.13429 29 8 C 1S -0.34708 0.29647 -0.17154 0.00347 -0.25729 30 1PX -0.02860 -0.08566 0.04435 0.00491 0.16908 31 1PY 0.00953 0.01012 -0.17990 -0.00003 -0.06836 32 1PZ -0.02334 -0.06774 0.03553 -0.00256 0.13429 33 9 H 1S 0.11763 -0.08609 -0.24981 -0.00320 0.07746 34 10 H 1S 0.14196 0.19272 0.04385 0.00174 -0.19524 35 11 H 1S -0.14196 0.19272 0.04385 0.00174 0.19524 36 12 H 1S -0.11763 -0.08609 -0.24981 -0.00320 -0.07746 37 13 H 1S 0.13693 0.19895 -0.07614 -0.00033 0.21165 38 14 H 1S -0.13693 0.19895 -0.07614 -0.00033 -0.21165 39 15 H 1S -0.15400 0.14383 -0.18703 0.00133 -0.16763 40 16 H 1S 0.15400 0.14383 -0.18703 0.00133 0.16763 41 17 O 1S 0.00000 0.00014 -0.00471 0.52038 0.00000 42 1PX 0.00000 0.00131 0.00094 0.01194 0.00000 43 1PY -0.00093 0.00000 0.00000 0.00000 -0.00160 44 1PZ 0.00000 -0.00109 -0.00238 0.30231 0.00000 45 18 O 1S 0.00000 -0.00777 -0.00355 0.52102 0.00000 46 1PX 0.00000 0.00367 0.00182 -0.22668 0.00000 47 1PY -0.00148 0.00000 0.00000 0.00000 -0.00302 48 1PZ 0.00000 -0.00264 0.00147 -0.20117 0.00000 49 19 S 1S 0.00000 0.00435 0.00536 -0.51893 0.00000 50 1PX 0.00000 0.00521 0.00298 -0.05931 0.00000 51 1PY -0.00337 0.00000 0.00000 0.00000 -0.00375 52 1PZ 0.00000 -0.00293 -0.00126 0.02824 0.00000 53 1D 0 0.00000 0.00045 -0.00027 0.01495 0.00000 54 1D+1 0.00000 -0.00071 -0.00011 0.01166 0.00000 55 1D-1 0.00017 0.00000 0.00000 0.00000 0.00022 56 1D+2 0.00000 -0.00053 0.00012 0.00651 0.00000 57 1D-2 -0.00005 0.00000 0.00000 0.00000 0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 1 1 C 1S 0.09869 -0.02691 0.21131 -0.00143 -0.00145 2 1PX -0.10913 -0.13350 -0.11906 0.00245 -0.01298 3 1PY -0.08552 0.25933 -0.07922 -0.00040 -0.00467 4 1PZ -0.08612 -0.10530 -0.09267 -0.00440 0.04928 5 2 C 1S 0.09869 -0.02691 -0.21131 0.00143 -0.00145 6 1PX -0.10913 -0.13350 0.11906 -0.00245 -0.01298 7 1PY 0.08552 -0.25933 -0.07922 -0.00040 0.00467 8 1PZ -0.08612 -0.10530 0.09267 0.00440 0.04928 9 3 C 1S 0.00922 0.07305 0.17410 0.00074 0.00151 10 1PX -0.04980 0.22268 -0.02093 -0.00161 -0.03341 11 1PY 0.28386 0.09906 0.21904 -0.00296 0.00480 12 1PZ -0.04016 0.17779 -0.01774 0.00155 0.00588 13 4 C 1S 0.03067 -0.02995 -0.18646 0.00003 -0.00137 14 1PX 0.27491 -0.08989 -0.11120 -0.00200 0.00171 15 1PY 0.13998 0.30580 -0.08144 -0.00026 -0.01172 16 1PZ 0.21939 -0.07194 -0.08917 -0.00052 0.02677 17 5 C 1S 0.03067 -0.02995 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0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75578 52 1PZ 0.00000 0.79477 53 1D 0 0.00000 0.00000 0.22356 54 1D+1 0.00000 0.00000 0.00000 0.19540 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.07289 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.02682 57 1D-2 0.00000 0.01962 Gross orbital populations: 1 1 1 C 1S 1.09017 2 1PX 0.95139 3 1PY 0.94966 4 1PZ 0.95513 5 2 C 1S 1.09017 6 1PX 0.95139 7 1PY 0.94966 8 1PZ 0.95513 9 3 C 1S 1.11364 10 1PX 0.99161 11 1PY 1.07148 12 1PZ 0.99760 13 4 C 1S 1.10788 14 1PX 1.02368 15 1PY 0.99063 16 1PZ 1.01085 17 5 C 1S 1.10788 18 1PX 1.02368 19 1PY 0.99063 20 1PZ 1.01085 21 6 C 1S 1.11364 22 1PX 0.99161 23 1PY 1.07148 24 1PZ 0.99760 25 7 C 1S 1.12548 26 1PX 1.06553 27 1PY 1.12159 28 1PZ 1.05647 29 8 C 1S 1.12548 30 1PX 1.06553 31 1PY 1.12159 32 1PZ 1.05647 33 9 H 1S 0.84757 34 10 H 1S 0.85164 35 11 H 1S 0.85164 36 12 H 1S 0.84757 37 13 H 1S 0.83601 38 14 H 1S 0.83601 39 15 H 1S 0.84157 40 16 H 1S 0.84157 41 17 O 1S 1.86910 42 1PX 1.64577 43 1PY 1.57406 44 1PZ 1.47880 45 18 O 1S 1.86927 46 1PX 1.62724 47 1PY 1.57792 48 1PZ 1.50196 49 19 S 1S 1.90423 50 1PX 0.86366 51 1PY 0.75578 52 1PZ 0.79477 53 1D 0 0.22356 54 1D+1 0.19540 55 1D-1 0.07289 56 1D+2 0.02682 57 1D-2 0.01962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946355 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133031 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174329 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836006 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 S 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 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.856726 Mulliken charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 H 0.158428 16 H 0.158428 17 O -0.567730 18 O -0.576386 19 S 1.143274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 17 O -0.567730 18 O -0.576386 19 S 1.143274 APT charges: 1 1 C 0.053645 2 C 0.053645 3 C -0.174329 4 C -0.133031 5 C -0.133031 6 C -0.174329 7 C -0.369079 8 C -0.369079 9 H 0.152434 10 H 0.148358 11 H 0.148358 12 H 0.152434 13 H 0.163994 14 H 0.163994 15 H 0.158428 16 H 0.158428 17 O -0.567730 18 O -0.576386 19 S 1.143274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053645 2 C 0.053645 3 C -0.021895 4 C 0.015327 5 C 0.015327 6 C -0.021895 7 C -0.046657 8 C -0.046656 17 O -0.567730 18 O -0.576386 19 S 1.143274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.0000 Z= -0.6505 Tot= 2.5798 N-N= 3.206015527517D+02 E-N=-5.697958238345D+02 KE=-3.403485765295D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121863 -0.873058 3 O -1.094147 -1.101098 4 O -1.017181 -1.019968 5 O -0.994650 -1.002783 6 O -0.906933 -0.907956 7 O -0.840114 -0.851644 8 O -0.771722 -0.772041 9 O -0.737627 -0.582191 10 O -0.723755 -0.732246 11 O -0.632516 -0.623084 12 O -0.609733 -0.576158 13 O -0.596709 -0.609222 14 O -0.562325 -0.375240 15 O -0.547342 -0.372365 16 O -0.542492 -0.357018 17 O -0.531746 -0.524286 18 O -0.528217 -0.496880 19 O -0.510535 -0.527122 20 O -0.497531 -0.491150 21 O -0.490889 -0.487275 22 O -0.452403 -0.442529 23 O -0.442903 -0.264095 24 O -0.441916 -0.261695 25 O -0.430907 -0.438702 26 O -0.404430 -0.419053 27 O -0.403322 -0.415582 28 O -0.352844 -0.239521 29 O -0.323806 -0.358086 30 V -0.033125 -0.311497 31 V -0.016111 -0.111599 32 V 0.013976 -0.076658 33 V 0.033614 -0.272538 34 V 0.034334 -0.267731 35 V 0.089802 -0.236002 36 V 0.112315 0.002803 37 V 0.135372 -0.217724 38 V 0.138515 -0.212095 39 V 0.149485 -0.227468 40 V 0.163505 -0.195484 41 V 0.184975 -0.199273 42 V 0.192495 -0.205129 43 V 0.194110 -0.222465 44 V 0.207363 -0.208130 45 V 0.210344 -0.222042 46 V 0.213361 -0.238136 47 V 0.215395 -0.234771 48 V 0.218523 -0.238093 49 V 0.220342 -0.200919 50 V 0.222639 -0.219949 51 V 0.223673 -0.242323 52 V 0.235629 -0.243743 53 V 0.305938 -0.036799 54 V 0.313182 -0.113556 55 V 0.315887 -0.087411 56 V 0.328453 -0.090410 57 V 0.353981 -0.037956 Total kinetic energy from orbitals=-3.403485765295D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 51.868 0.000 77.915 This type of calculation cannot be archived. THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 7 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:54:43 2018.