Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9136. 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 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.61981 0.12246 -0.43779 O 1.88393 1.51056 -0.63212 O 0.79414 -0.81516 -1.21528 C -0.39471 -2.05552 0.57796 C -0.90395 -1.39163 -0.53562 C -1.41979 -0.00385 -0.38989 C -0.77587 0.80071 0.68211 C 0.27053 0.09778 1.45644 C 0.21723 -1.28238 1.58584 H -0.33149 -3.13786 0.60159 H -1.19664 -1.94156 -1.43215 H 0.82152 0.69966 2.17976 H 0.74743 -1.78313 2.3965 C -2.4054 0.4462 -1.17829 H -2.82497 1.43989 -1.09887 H -2.86138 -0.14492 -1.95958 C -1.11639 2.0685 0.95788 H -0.6464 2.65302 1.735 H -1.87951 2.61352 0.42297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.619809 0.122457 -0.437791 2 8 0 1.883928 1.510564 -0.632115 3 8 0 0.794137 -0.815156 -1.215282 4 6 0 -0.394705 -2.055523 0.577963 5 6 0 -0.903948 -1.391633 -0.535615 6 6 0 -1.419793 -0.003845 -0.389889 7 6 0 -0.775866 0.800706 0.682112 8 6 0 0.270526 0.097780 1.456438 9 6 0 0.217233 -1.282381 1.585840 10 1 0 -0.331486 -3.137857 0.601588 11 1 0 -1.196641 -1.941563 -1.432151 12 1 0 0.821522 0.699664 2.179764 13 1 0 0.747433 -1.783125 2.396498 14 6 0 -2.405397 0.446197 -1.178294 15 1 0 -2.824969 1.439889 -1.098865 16 1 0 -2.861383 -0.144918 -1.959578 17 6 0 -1.116385 2.068498 0.957879 18 1 0 -0.646398 2.653022 1.735002 19 1 0 -1.879510 2.613521 0.422968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426311 0.000000 3 O 1.471511 2.633762 0.000000 4 C 3.135860 4.401526 2.483462 0.000000 5 C 2.944722 4.025458 1.917750 1.392887 0.000000 6 C 3.042602 3.642345 2.498196 2.489362 1.487712 7 C 2.730103 3.050507 2.945509 2.883431 2.511098 8 C 2.325785 2.993506 2.871534 2.418877 2.750639 9 C 2.834761 3.936717 2.897827 1.409976 2.401990 10 H 3.939227 5.295083 3.156419 1.084436 2.161074 11 H 3.630609 4.695439 2.297612 2.167175 1.091728 12 H 2.796788 3.113347 3.717764 3.411163 3.837193 13 H 3.524979 4.616547 3.739532 2.164659 3.387862 14 C 4.105537 4.453032 3.439389 3.658678 2.458659 15 H 4.682809 4.732501 4.265760 4.575570 3.467721 16 H 4.740085 5.198149 3.790254 4.021694 2.722778 17 C 3.636169 3.441112 4.085117 4.203892 3.774674 18 H 4.032429 3.648425 4.775728 4.855150 4.645564 19 H 4.380815 4.061180 4.646297 4.901902 4.232241 6 7 8 9 10 6 C 0.000000 7 C 1.486987 0.000000 8 C 2.505280 1.479399 0.000000 9 C 2.866708 2.478351 1.387238 0.000000 10 H 3.462581 3.964371 3.400373 2.170861 0.000000 11 H 2.211528 3.488151 3.828243 3.397327 2.513107 12 H 3.481599 2.191990 1.090441 2.155554 4.306580 13 H 3.953057 3.454814 2.156144 1.090423 2.494207 14 C 1.339976 2.498431 3.771442 4.184090 4.507164 15 H 2.135775 2.789132 4.232366 4.886040 5.483134 16 H 2.135886 3.496014 4.640789 4.831324 4.681627 17 C 2.490610 1.341379 2.460856 3.660773 5.277229 18 H 3.488874 2.134576 2.729031 4.031812 5.909152 19 H 2.778971 2.138103 3.466939 4.574566 5.958744 11 12 13 14 15 11 H 0.000000 12 H 4.908665 0.000000 13 H 4.296869 2.493332 0.000000 14 C 2.688295 4.664097 5.262067 0.000000 15 H 3.767857 4.959258 5.947053 1.081561 0.000000 16 H 2.505490 5.604575 5.889200 1.080622 1.803820 17 C 4.668969 2.668744 4.514249 2.976012 2.746744 18 H 5.607480 2.483588 4.696780 4.056038 3.774740 19 H 4.965538 3.747633 5.488729 2.745522 2.141794 16 17 18 19 16 H 0.000000 17 C 4.056573 0.000000 18 H 5.136589 1.080035 0.000000 19 H 3.774862 1.079602 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955593 1.1016001 0.9365057 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.060995397583 0.231410193055 -0.827305093442 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 3.560107974075 2.854552266196 -1.194524234489 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 O3 Shell 3 SP 6 bf 14 - 17 1.500701441991 -1.540421595579 -2.296550154226 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 C4 Shell 4 SP 6 bf 18 - 21 -0.745884353281 -3.884375529847 1.092191784941 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 22 - 25 -1.708214158370 -2.629805247486 -1.012165662666 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 26 - 29 -2.683019935388 -0.007265996981 -0.736783432225 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 30 - 33 -1.466174255817 1.513115052958 1.289004871955 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 34 - 37 0.511220051825 0.184777421274 2.752268949528 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 C9 Shell 9 SP 6 bf 38 - 41 0.410510877025 -2.423348888016 2.996803290575 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 H10 Shell 10 S 6 bf 42 - 42 -0.626417756886 -5.929690374158 1.136836564830 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 43 - 43 -2.261323769382 -3.669022339744 -2.706373170938 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 44 - 44 1.552451592140 1.322173345039 4.119156994323 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 45 - 45 1.412443672681 -3.369617910702 4.528724898008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -4.545541570865 0.843190131315 -2.226652964022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.338417743892 2.720995871755 -2.076553907013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.407230231295 -0.273855331726 -3.703065756028 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 C17 Shell 17 SP 6 bf 52 - 55 -2.109661908862 3.908894726422 1.810128978442 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 H18 Shell 18 S 6 bf 56 - 56 -1.221515192845 5.013485004521 3.278678620009 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 H19 Shell 19 S 6 bf 57 - 57 -3.551759164020 4.938838932545 0.799293682974 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5572427378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953544625332E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.71D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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 -- -1.16842 -1.10721 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63359 -0.60732 -0.60120 -0.58673 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45402 -0.44350 -0.43332 -0.42617 Alpha occ. eigenvalues -- -0.40269 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10721 -1.07132 -1.01436 -0.99006 1 1 S 1S 0.61122 0.09360 0.11891 -0.00066 -0.01374 2 1PX -0.10426 0.14129 -0.14549 0.02204 0.02979 3 1PY 0.13464 0.27095 -0.30282 0.02919 0.03422 4 1PZ -0.12860 -0.01761 -0.14976 0.05176 -0.03983 5 1D 0 -0.03977 -0.02148 0.01108 -0.00166 -0.00921 6 1D+1 0.02008 -0.00939 0.03639 -0.00885 0.00191 7 1D-1 0.01507 -0.02113 0.04634 -0.00976 -0.00683 8 1D+2 -0.05943 -0.04309 0.01947 -0.00414 -0.00795 9 1D-2 0.05842 0.00230 0.02861 -0.00222 0.00452 10 2 O 1S 0.47357 0.42970 -0.33881 0.05206 0.09473 11 1PX -0.07201 -0.01597 0.00634 0.00252 0.00486 12 1PY -0.25707 -0.15236 0.07583 -0.01188 -0.02038 13 1PZ 0.02065 0.02004 -0.03885 0.01026 -0.00906 14 3 O 1S 0.37410 -0.27251 0.59735 -0.10079 0.01961 15 1PX 0.09399 0.01978 0.13305 -0.02321 -0.05902 16 1PY 0.16049 -0.01279 0.12024 -0.03721 -0.02317 17 1PZ 0.11548 -0.08208 0.09272 0.00979 0.00279 18 4 C 1S 0.07810 -0.28544 -0.14945 0.33846 0.18691 19 1PX 0.00907 -0.00760 0.01281 0.05069 -0.06064 20 1PY 0.04384 -0.11363 -0.05612 0.06450 0.01344 21 1PZ -0.00473 0.01956 -0.00360 0.05453 -0.11476 22 5 C 1S 0.08540 -0.30690 -0.16297 0.07336 0.37941 23 1PX 0.02480 -0.03350 0.03790 0.08470 -0.03943 24 1PY 0.03190 -0.05141 -0.02826 -0.11764 0.01498 25 1PZ 0.02668 -0.07935 -0.05414 0.10505 0.00066 26 6 C 1S 0.09647 -0.29668 -0.24418 -0.34336 0.25803 27 1PX 0.03864 -0.04827 0.00090 0.09984 -0.08179 28 1PY -0.00442 0.03580 -0.00904 -0.13123 -0.13774 29 1PZ 0.01847 -0.03500 -0.02843 0.05449 -0.14808 30 7 C 1S 0.12213 -0.26231 -0.25371 -0.26370 -0.35631 31 1PX 0.03360 -0.00492 0.00985 0.11118 -0.06795 32 1PY -0.03011 0.07159 0.01765 -0.11332 -0.12603 33 1PZ -0.01254 0.01806 0.00645 0.07670 -0.13450 34 8 C 1S 0.13622 -0.25192 -0.18789 0.16746 -0.33897 35 1PX -0.00152 0.06310 0.05362 0.03938 0.04869 36 1PY -0.01141 0.07127 0.01117 -0.16973 -0.05830 37 1PZ -0.05516 0.04920 0.02273 0.03362 0.00311 38 9 C 1S 0.09757 -0.28308 -0.16299 0.39601 -0.11286 39 1PX -0.00429 0.03997 0.03123 -0.01927 -0.03167 40 1PY 0.03263 -0.04335 -0.03446 -0.00731 -0.12228 41 1PZ -0.03775 0.08731 0.03377 -0.06429 -0.04831 42 10 H 1S 0.01824 -0.08182 -0.04336 0.12598 0.07652 43 11 H 1S 0.02077 -0.09668 -0.05223 0.00659 0.17541 44 12 H 1S 0.04515 -0.06917 -0.06752 0.04976 -0.16006 45 13 H 1S 0.02573 -0.08307 -0.04978 0.15432 -0.04951 46 14 C 1S 0.02797 -0.12915 -0.14391 -0.36947 0.27114 47 1PX 0.01889 -0.05782 -0.04947 -0.08637 0.05891 48 1PY -0.00558 0.02880 0.01937 0.01333 -0.08018 49 1PZ 0.01252 -0.04590 -0.04692 -0.07874 0.02174 50 15 H 1S 0.00938 -0.04274 -0.05448 -0.15695 0.07421 51 16 H 1S 0.00801 -0.04388 -0.04799 -0.13016 0.12838 52 17 C 1S 0.04181 -0.10382 -0.14565 -0.28322 -0.36019 53 1PX 0.01341 -0.01274 -0.01489 0.00352 -0.05872 54 1PY -0.02799 0.06514 0.07021 0.08497 0.10815 55 1PZ -0.00763 0.01555 0.01748 0.04935 -0.00807 56 18 H 1S 0.01455 -0.03216 -0.04941 -0.09146 -0.15501 57 19 H 1S 0.01221 -0.03655 -0.05407 -0.13036 -0.11570 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71658 1 1 S 1S 0.04862 -0.00908 -0.07781 0.48622 0.16527 2 1PX -0.00665 0.04608 0.00325 -0.00177 0.02102 3 1PY -0.02471 -0.02006 0.01868 -0.05948 -0.01559 4 1PZ 0.02894 -0.06768 0.04461 0.06961 -0.00781 5 1D 0 0.00809 -0.00215 0.00032 0.00772 0.00093 6 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 7 1D-1 0.00380 0.00578 -0.00429 0.00638 -0.00475 8 1D+2 0.00294 -0.01170 -0.00243 0.00998 0.00393 9 1D-2 -0.00063 0.00759 -0.00102 -0.00608 0.00178 10 2 O 1S -0.05662 0.04161 0.08311 -0.46896 -0.14920 11 1PX 0.00088 0.01636 0.00748 -0.04847 -0.00604 12 1PY -0.00395 -0.00395 0.03584 -0.22332 -0.09518 13 1PZ 0.00643 -0.01893 0.01492 0.05221 0.00177 14 3 O 1S -0.05030 0.05064 0.13588 -0.46262 -0.15600 15 1PX 0.06761 0.08127 -0.09720 0.18376 0.01980 16 1PY 0.04200 -0.00059 -0.08557 0.16078 0.08152 17 1PZ -0.00742 -0.02132 -0.03063 0.16085 0.04612 18 4 C 1S -0.24213 0.32345 -0.10585 0.11446 -0.23692 19 1PX 0.09571 0.09882 -0.06965 -0.05356 0.02414 20 1PY 0.02699 -0.08056 -0.00934 -0.05523 0.13169 21 1PZ 0.19828 0.16186 -0.17871 -0.08840 0.07230 22 5 C 1S -0.33547 -0.18358 0.25070 0.03576 0.13538 23 1PX -0.05830 0.05449 -0.02307 -0.03265 -0.13166 24 1PY 0.12472 -0.14167 -0.12693 -0.11896 0.20561 25 1PZ -0.05993 0.06651 -0.16666 0.07639 -0.11324 26 6 C 1S 0.11452 -0.15041 -0.23555 -0.10149 0.18763 27 1PX -0.15812 -0.17225 -0.10653 -0.04913 0.04391 28 1PY 0.10557 0.14104 -0.17723 -0.00780 -0.17908 29 1PZ -0.11532 -0.08504 -0.21661 -0.03604 -0.06264 30 7 C 1S -0.14366 -0.12555 -0.21664 -0.03467 -0.20506 31 1PX 0.04415 -0.13577 0.14328 0.08775 -0.13452 32 1PY -0.15772 0.24440 0.14893 0.02408 0.07245 33 1PZ -0.02110 0.00193 0.22549 0.04792 -0.10414 34 8 C 1S 0.26468 -0.26044 0.27555 0.04581 -0.13657 35 1PX 0.06620 0.04451 0.12067 0.06003 0.12150 36 1PY -0.15822 -0.10305 0.05341 0.10342 -0.22549 37 1PZ 0.07085 0.06084 0.16302 -0.06826 0.08529 38 9 C 1S 0.29881 0.26217 -0.04298 -0.15162 0.21139 39 1PX 0.07648 -0.01657 0.08198 -0.01041 0.11094 40 1PY 0.13492 -0.25077 0.19089 0.00720 0.01527 41 1PZ 0.09294 -0.02086 0.09132 -0.08072 0.13656 42 10 H 1S -0.11857 0.19702 -0.04707 0.08140 -0.18727 43 11 H 1S -0.14882 -0.07829 0.24037 0.01703 0.07497 44 12 H 1S 0.11422 -0.11203 0.24348 0.04731 -0.06641 45 13 H 1S 0.15837 0.17142 -0.00710 -0.11086 0.18935 46 14 C 1S 0.37690 0.25393 0.17507 0.10576 -0.22433 47 1PX 0.01632 -0.06090 -0.11029 -0.06739 0.15779 48 1PY -0.00807 0.06976 -0.04453 0.01537 -0.12657 49 1PZ 0.01200 -0.02089 -0.14252 -0.05514 0.09119 50 15 H 1S 0.16070 0.17269 0.08387 0.07093 -0.19837 51 16 H 1S 0.16673 0.11897 0.18436 0.08555 -0.14789 52 17 C 1S -0.31327 0.32635 0.18666 -0.00426 0.24492 53 1PX -0.01843 -0.05539 0.03904 0.02796 -0.09312 54 1PY 0.03382 0.06698 0.13316 0.01886 0.20261 55 1PZ 0.00026 -0.01790 0.10703 0.02070 0.00348 56 18 H 1S -0.13800 0.15017 0.18452 0.01914 0.16157 57 19 H 1S -0.12191 0.20297 0.08706 -0.01002 0.20652 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.60732 -0.60120 -0.58673 -0.54654 1 1 S 1S -0.03186 0.05661 -0.05927 -0.02818 -0.06494 2 1PX -0.06204 0.02484 0.03808 0.21746 -0.34983 3 1PY -0.01931 0.00597 -0.07828 -0.12507 -0.19322 4 1PZ 0.06158 0.10180 -0.04243 -0.35108 -0.04446 5 1D 0 -0.01043 -0.01003 0.01310 0.02747 0.01872 6 1D+1 -0.00406 -0.01059 0.00634 0.01268 0.03871 7 1D-1 -0.00604 -0.00945 0.02104 0.01385 0.03298 8 1D+2 0.00446 -0.00746 -0.00369 -0.00856 0.04230 9 1D-2 0.00694 0.00216 0.00772 0.01598 -0.00764 10 2 O 1S 0.06903 -0.03789 0.11005 0.05879 0.29025 11 1PX -0.01211 0.00804 0.06265 0.18276 -0.17738 12 1PY 0.06422 -0.05212 0.11268 0.00586 0.49726 13 1PZ 0.01497 0.06053 -0.03365 -0.25414 -0.10871 14 3 O 1S -0.02523 0.02454 0.01037 -0.07331 -0.25965 15 1PX -0.06854 -0.07656 0.18697 0.42674 0.11835 16 1PY -0.01297 -0.11991 0.01744 0.09799 0.35947 17 1PZ 0.11539 0.05197 -0.02303 -0.17450 0.32364 18 4 C 1S -0.05133 -0.05331 0.17610 -0.04413 -0.02462 19 1PX -0.00523 -0.04695 -0.10271 -0.22716 -0.02618 20 1PY 0.37516 -0.04635 -0.13176 0.11032 -0.09777 21 1PZ -0.05547 -0.27913 -0.07063 -0.06427 -0.05878 22 5 C 1S -0.01776 0.08534 -0.12947 0.10497 0.04552 23 1PX 0.14278 0.14201 -0.02160 -0.21249 -0.05811 24 1PY 0.10349 -0.26809 -0.00697 -0.15043 0.01237 25 1PZ 0.22011 -0.05053 0.25299 0.11538 0.01727 26 6 C 1S -0.10195 -0.05159 0.19252 -0.06059 -0.01376 27 1PX 0.10626 0.03468 -0.17829 -0.09619 0.11211 28 1PY -0.05219 0.28944 0.06632 -0.07542 -0.03545 29 1PZ 0.09397 0.14282 -0.02800 0.15028 0.02902 30 7 C 1S -0.10776 0.00373 -0.20190 0.07747 0.01244 31 1PX 0.01858 -0.20469 -0.02352 -0.15933 0.02571 32 1PY -0.13192 0.01899 -0.13042 -0.00004 0.02368 33 1PZ -0.03497 -0.23197 -0.02448 0.13330 -0.08840 34 8 C 1S -0.02500 0.03180 0.19433 -0.00657 -0.01796 35 1PX -0.08856 0.18967 0.13262 -0.20741 0.09511 36 1PY -0.22100 -0.18523 0.05553 -0.16336 0.04557 37 1PZ -0.17320 0.10062 0.16683 0.14032 -0.00420 38 9 C 1S -0.02568 0.00258 -0.16629 0.06195 -0.01401 39 1PX -0.13845 0.17877 -0.07024 -0.10981 0.13511 40 1PY 0.20475 0.20124 0.15764 0.16890 -0.05289 41 1PZ -0.27310 0.11676 -0.09416 0.12442 0.11967 42 10 H 1S -0.26500 -0.00268 0.17105 -0.10615 0.05230 43 11 H 1S -0.18595 0.13213 -0.20944 0.07808 0.01419 44 12 H 1S -0.18975 0.04832 0.23816 -0.07841 0.03626 45 13 H 1S -0.25636 0.05629 -0.20655 0.00545 0.12404 46 14 C 1S 0.08615 -0.02142 -0.04885 0.00331 -0.00370 47 1PX -0.19242 -0.01476 0.23070 -0.13380 -0.07500 48 1PY 0.13862 0.32314 -0.04172 -0.01152 0.03678 49 1PZ -0.12270 0.13244 0.27539 -0.00266 -0.09422 50 15 H 1S 0.17566 0.20021 -0.09382 0.02887 0.04088 51 16 H 1S 0.10105 -0.17835 -0.21300 0.04762 0.05553 52 17 C 1S 0.09740 -0.04187 0.04114 -0.01143 -0.00163 53 1PX -0.11136 -0.20713 -0.09400 -0.05509 -0.00448 54 1PY 0.23951 -0.05002 0.27979 -0.15978 0.00234 55 1PZ 0.00746 -0.25393 0.07213 0.00976 -0.07389 56 18 H 1S 0.10084 -0.21082 0.13479 -0.07761 -0.03589 57 19 H 1S 0.18187 0.14763 0.13362 -0.03754 0.02828 16 17 18 19 20 O O O O O Eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49099 1 1 S 1S 0.08319 0.01498 0.10245 0.01643 0.02614 2 1PX 0.09741 0.14731 0.24771 0.01302 0.07330 3 1PY -0.22135 -0.01641 -0.22179 -0.05155 -0.07821 4 1PZ 0.22364 0.05490 0.19155 -0.01770 -0.04102 5 1D 0 -0.02781 -0.01572 -0.01898 -0.00640 0.01884 6 1D+1 -0.00691 -0.00165 -0.01651 -0.00018 -0.00070 7 1D-1 0.03852 0.01425 0.04614 0.00327 0.00695 8 1D+2 -0.01759 -0.01375 -0.01092 0.00041 0.02012 9 1D-2 0.04271 0.02795 0.04999 0.00845 0.00588 10 2 O 1S 0.15573 -0.02204 0.11526 0.02892 0.04483 11 1PX 0.18863 0.15510 0.36814 0.03616 0.13895 12 1PY 0.18143 -0.07428 0.10697 0.03675 0.07095 13 1PZ 0.18287 0.09332 0.19432 -0.02593 -0.06800 14 3 O 1S -0.03178 0.06164 0.01906 -0.03925 -0.03521 15 1PX 0.14954 0.02185 0.22494 0.03980 0.08650 16 1PY -0.22481 -0.11554 -0.27645 -0.01802 0.03496 17 1PZ 0.30935 0.03263 0.14429 0.08258 -0.03470 18 4 C 1S -0.00794 0.01977 -0.05441 -0.06013 0.00983 19 1PX 0.07401 -0.08711 0.06313 -0.00190 0.15046 20 1PY 0.23075 0.14885 -0.26758 0.15230 0.17540 21 1PZ -0.07605 -0.08069 0.05565 -0.03508 0.33391 22 5 C 1S -0.00239 0.05703 -0.02052 0.08677 0.06670 23 1PX 0.08830 0.06103 -0.09756 0.02735 -0.13680 24 1PY -0.07366 0.24057 0.01325 -0.07868 0.08469 25 1PZ 0.05941 0.35173 -0.18166 -0.02256 -0.23621 26 6 C 1S -0.02942 0.06387 0.03986 0.01769 -0.04792 27 1PX -0.20835 0.15383 0.11820 -0.05720 0.02194 28 1PY 0.04345 -0.19282 -0.03204 0.09036 -0.09063 29 1PZ -0.15758 0.16792 0.14632 -0.00056 -0.09782 30 7 C 1S 0.00137 -0.01614 0.07045 -0.02139 -0.04278 31 1PX -0.06596 -0.09347 0.05955 0.11383 0.08129 32 1PY 0.30188 0.04409 -0.28481 -0.09299 0.06069 33 1PZ 0.07369 -0.05228 -0.04327 0.08581 0.04563 34 8 C 1S -0.05817 -0.05731 0.01959 -0.07286 0.08065 35 1PX 0.11943 0.20905 -0.10605 -0.10239 0.06872 36 1PY -0.08152 0.28578 0.00224 0.11470 0.26500 37 1PZ -0.02412 0.24678 -0.18119 -0.05563 0.03929 38 9 C 1S 0.02834 -0.05016 -0.02262 0.04488 0.00275 39 1PX 0.03659 0.09603 0.08077 0.02838 -0.19226 40 1PY 0.04068 -0.23730 -0.03068 -0.16050 -0.22113 41 1PZ -0.16149 0.19196 0.06368 0.09636 -0.26335 42 10 H 1S -0.16423 -0.09943 0.16770 -0.14527 -0.11331 43 11 H 1S -0.03005 -0.28490 0.12002 0.07546 0.18260 44 12 H 1S -0.03173 0.27622 -0.10793 -0.04783 0.19478 45 13 H 1S -0.07455 0.19896 0.06660 0.14976 -0.14783 46 14 C 1S 0.00735 0.00821 -0.01621 0.03557 -0.03445 47 1PX 0.16048 -0.20418 -0.12061 0.06113 0.01411 48 1PY -0.19012 0.06457 -0.02436 0.41045 0.23048 49 1PZ 0.08684 -0.11364 -0.11224 0.28386 0.08338 50 15 H 1S -0.16851 0.10071 0.00886 0.27113 0.15716 51 16 H 1S -0.01999 0.09430 0.10276 -0.31301 -0.16071 52 17 C 1S 0.00514 -0.01666 0.00597 -0.03883 -0.02539 53 1PX 0.13161 -0.00126 -0.08935 0.27791 -0.20268 54 1PY -0.29831 -0.05390 0.22717 0.10784 -0.02144 55 1PZ -0.01436 -0.01380 0.04687 0.35408 -0.26562 56 18 H 1S -0.08171 -0.02853 0.08720 0.28989 -0.22509 57 19 H 1S -0.17437 -0.02119 0.11510 -0.22604 0.19415 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45402 -0.44350 -0.43332 -0.42617 1 1 S 1S -0.01805 0.01491 -0.01444 -0.00221 -0.01016 2 1PX -0.15755 0.01985 -0.04154 0.07871 -0.01531 3 1PY 0.09073 0.00139 -0.00756 0.02846 0.04090 4 1PZ 0.23828 0.06407 -0.01602 0.01520 0.00996 5 1D 0 -0.01425 -0.00541 -0.06637 0.03510 -0.00390 6 1D+1 0.03733 0.02825 -0.00005 0.03148 0.06191 7 1D-1 0.10349 0.02699 -0.05092 0.05472 0.05388 8 1D+2 -0.05556 0.03058 0.00587 0.07809 0.08066 9 1D-2 -0.03529 0.04139 0.07984 0.04014 0.08785 10 2 O 1S -0.01742 0.00602 -0.00748 0.00337 0.00088 11 1PX -0.34252 0.16698 0.12694 0.37751 0.36511 12 1PY 0.09750 0.01828 -0.12915 0.05471 0.02939 13 1PZ 0.58579 0.18178 -0.15908 0.21941 0.25659 14 3 O 1S 0.09011 0.00606 -0.03967 0.02418 -0.02292 15 1PX 0.11747 -0.13480 -0.29884 -0.06764 -0.26343 16 1PY 0.00403 0.18043 0.00299 0.32015 0.45061 17 1PZ -0.09748 0.02610 0.45191 -0.23541 0.03851 18 4 C 1S -0.01394 0.02473 -0.02004 0.01442 0.01772 19 1PX -0.23390 -0.00016 0.00211 -0.17036 -0.02141 20 1PY 0.03512 -0.27160 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0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.863392 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319882 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838872 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843400 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358016 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838982 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841050 Mulliken charges: 1 1 S 1.169994 2 O -0.612444 3 O -0.610829 4 C -0.339946 5 C 0.122861 6 C -0.021839 7 C 0.069589 8 C -0.345871 9 C -0.005598 10 H 0.166736 11 H 0.143156 12 H 0.167785 13 H 0.136608 14 C -0.319882 15 H 0.161128 16 H 0.156600 17 C -0.358016 18 H 0.161018 19 H 0.158950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169994 2 O -0.612444 3 O -0.610829 4 C -0.173210 5 C 0.266017 6 C -0.021839 7 C 0.069589 8 C -0.178086 9 C 0.131010 14 C -0.002153 17 C -0.038048 APT charges: 1 1 S 1.169994 2 O -0.612444 3 O -0.610829 4 C -0.339946 5 C 0.122861 6 C -0.021839 7 C 0.069589 8 C -0.345871 9 C -0.005598 10 H 0.166736 11 H 0.143156 12 H 0.167785 13 H 0.136608 14 C -0.319882 15 H 0.161128 16 H 0.156600 17 C -0.358016 18 H 0.161018 19 H 0.158950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.169994 2 O -0.612444 3 O -0.610829 4 C -0.173210 5 C 0.266017 6 C -0.021839 7 C 0.069589 8 C -0.178086 9 C 0.131010 14 C -0.002153 17 C -0.038048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6166 Y= -1.0785 Z= 1.4846 Tot= 1.9358 N-N= 3.495572427378D+02 E-N=-6.274479217010D+02 KE=-3.453938922022D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168421 -0.927444 2 O -1.107207 -1.027386 3 O -1.071316 -0.931011 4 O -1.014360 -1.021965 5 O -0.990061 -1.003300 6 O -0.899032 -0.909161 7 O -0.848107 -0.862473 8 O -0.772126 -0.773513 9 O -0.748561 -0.638231 10 O -0.716580 -0.719247 11 O -0.633586 -0.629360 12 O -0.607324 -0.580559 13 O -0.601201 -0.604275 14 O -0.586733 -0.497785 15 O -0.546543 -0.405691 16 O -0.539339 -0.464972 17 O -0.525068 -0.511738 18 O -0.518664 -0.434576 19 O -0.510348 -0.528884 20 O -0.490991 -0.485144 21 O -0.471880 -0.380326 22 O -0.454015 -0.435141 23 O -0.443501 -0.394812 24 O -0.433315 -0.382246 25 O -0.426173 -0.355292 26 O -0.402687 -0.386116 27 O -0.369119 -0.361220 28 O -0.350113 -0.281351 29 O -0.307681 -0.336476 30 V -0.030772 -0.281982 31 V -0.015045 -0.177764 32 V 0.022350 -0.141096 33 V 0.028402 -0.244778 34 V 0.044697 -0.247345 35 V 0.084176 -0.211985 36 V 0.101583 -0.068025 37 V 0.133927 -0.221187 38 V 0.138731 -0.224534 39 V 0.152067 -0.239694 40 V 0.166325 -0.180791 41 V 0.173040 -0.214223 42 V 0.188403 -0.249088 43 V 0.195935 -0.212921 44 V 0.208025 -0.210244 45 V 0.209857 -0.233826 46 V 0.211686 -0.217147 47 V 0.214689 -0.225443 48 V 0.219736 -0.241848 49 V 0.222777 -0.243544 50 V 0.227001 -0.244684 51 V 0.228415 -0.232241 52 V 0.238943 -0.253146 53 V 0.275046 -0.067953 54 V 0.285033 -0.126673 55 V 0.290435 -0.107164 56 V 0.297718 -0.108785 57 V 0.326600 -0.045360 Total kinetic energy from orbitals=-3.453938922022D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.771 17.932 123.263 17.778 5.509 75.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026887 0.000038477 0.000017205 2 8 0.000003716 0.000010360 -0.000001912 3 8 -0.000049958 -0.000067090 0.000008553 4 6 0.000016665 -0.000010668 0.000005762 5 6 -0.000037348 0.000013262 -0.000016896 6 6 0.000019741 -0.000007715 0.000009665 7 6 -0.000015341 0.000021916 -0.000016811 8 6 0.000015700 0.000030368 -0.000005008 9 6 -0.000003525 -0.000042490 0.000006229 10 1 0.000009051 -0.000001342 -0.000003088 11 1 0.000016851 0.000016492 -0.000009132 12 1 -0.000000248 0.000003652 0.000005670 13 1 0.000000128 -0.000003150 -0.000000583 14 6 -0.000001478 -0.000000089 0.000001485 15 1 -0.000000532 0.000000079 0.000000260 16 1 0.000000214 0.000000110 -0.000000512 17 6 -0.000001020 -0.000002615 -0.000000773 18 1 0.000000079 0.000000338 -0.000000095 19 1 0.000000418 0.000000104 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067090 RMS 0.000017456 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 0.3052 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 16 0 1.575580 0.125789 -0.427781 2 8 0 1.838362 1.513413 -0.615064 3 8 0 0.765453 -0.805819 -1.205921 4 6 0 -0.446390 -2.054191 0.591141 5 6 0 -0.975721 -1.399143 -0.505971 6 6 0 -1.468771 -0.003388 -0.372060 7 6 0 -0.824298 0.802155 0.698998 8 6 0 0.209799 0.097458 1.488362 9 6 0 0.170429 -1.276364 1.605086 10 1 0 -0.364562 -3.135890 0.614419 11 1 0 -1.260717 -1.943371 -1.407829 12 1 0 0.767965 0.702923 2.203370 13 1 0 0.711098 -1.784015 2.404647 14 6 0 -2.452362 0.449642 -1.162044 15 1 0 -2.866893 1.445510 -1.086919 16 1 0 -2.910999 -0.142261 -1.941170 17 6 0 -1.163654 2.070717 0.973623 18 1 0 -0.695041 2.655040 1.751828 19 1 0 -1.924741 2.616562 0.436298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424650 0.000000 3 O 1.459350 2.622800 0.000000 4 C 3.143069 4.404863 2.501286 0.000000 5 C 2.973326 4.051413 1.968159 1.383088 0.000000 6 C 3.047600 3.646487 2.516143 2.485722 1.486325 7 C 2.736150 3.053261 2.956620 2.883255 2.514078 8 C 2.353246 3.013560 2.895483 2.421815 2.760913 9 C 2.841308 3.936232 2.911568 1.419002 2.405265 10 H 3.935592 5.289661 3.165407 1.085039 2.155245 11 H 3.645065 4.709790 2.332414 2.161316 1.091217 12 H 2.812167 3.121893 3.728214 3.416960 3.847032 13 H 3.523823 4.611117 3.741126 2.168312 3.386027 14 C 4.107108 4.454335 3.454335 3.656057 2.455382 15 H 4.680992 4.729342 4.275111 4.574125 3.464979 16 H 4.742530 5.201562 3.807519 4.017757 2.717508 17 C 3.640066 3.441891 4.092227 4.204239 3.776830 18 H 4.037763 3.650154 4.781094 4.856529 4.648960 19 H 4.382103 4.059956 4.652603 4.901574 4.232540 6 7 8 9 10 6 C 0.000000 7 C 1.487081 0.000000 8 C 2.507776 1.479544 0.000000 9 C 2.866454 2.476029 1.379334 0.000000 10 H 3.464821 3.965691 3.398266 2.173815 0.000000 11 H 2.208990 3.488136 3.836056 3.401578 2.512902 12 H 3.483491 2.192780 1.090584 2.152341 4.306259 13 H 3.953804 3.457594 2.151934 1.090564 2.487876 14 C 1.340433 2.497665 3.773034 4.185109 4.513398 15 H 2.136603 2.788476 4.232653 4.886800 5.490486 16 H 2.135746 3.495244 4.643118 4.832942 4.687984 17 C 2.491159 1.341578 2.458674 3.658070 5.279804 18 H 3.489527 2.135028 2.725687 4.028214 5.910819 19 H 2.779477 2.138238 3.465398 4.572820 5.962934 11 12 13 14 15 11 H 0.000000 12 H 4.915199 0.000000 13 H 4.295162 2.495718 0.000000 14 C 2.684574 4.664833 5.264787 0.000000 15 H 3.763947 4.958794 5.951713 1.081310 0.000000 16 H 2.500377 5.605919 5.890761 1.080618 1.803526 17 C 4.668365 2.667263 4.519013 2.974849 2.745495 18 H 5.607923 2.480935 4.701979 4.054948 3.773379 19 H 4.963338 3.746362 5.494281 2.743833 2.139908 16 17 18 19 16 H 0.000000 17 C 4.055429 0.000000 18 H 5.135523 1.080108 0.000000 19 H 3.773084 1.079777 1.801183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932071 1.0958150 0.9334187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2240258007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.090404 0.004492 0.031461 Rot= 1.000000 -0.000007 -0.000038 -0.000015 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) = 0.917910402421E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.11D-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 16 0.002299557 0.001038523 -0.002709103 2 8 0.000608420 0.000229709 0.000125199 3 8 0.003977606 0.000880487 -0.002276140 4 6 -0.000340566 -0.000403172 0.000038480 5 6 -0.004137785 -0.001278492 0.001772741 6 6 -0.000401380 -0.000430282 0.000271618 7 6 -0.000199296 -0.000177691 0.000147239 8 6 -0.002199681 0.000060267 0.002514981 9 6 0.000118586 -0.000094597 0.000403399 10 1 0.000184869 0.000067518 -0.000058003 11 1 -0.000352467 -0.000093628 0.000143679 12 1 -0.000141416 0.000004994 0.000149121 13 1 0.000107930 -0.000006955 -0.000159838 14 6 0.000222734 0.000200405 -0.000055629 15 1 0.000114670 0.000046693 -0.000090269 16 1 -0.000031434 0.000006551 0.000037514 17 6 0.000129025 -0.000057014 -0.000195923 18 1 -0.000015028 -0.000008320 0.000004691 19 1 0.000055656 0.000015006 -0.000063757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137785 RMS 0.001111553 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 = 0.000006793 at pt 18 Maximum DWI gradient std dev = 0.039324471 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.30499 # 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 16 0 1.580235 0.127355 -0.434397 2 8 0 1.841174 1.514737 -0.614552 3 8 0 0.784153 -0.800636 -1.215074 4 6 0 -0.449565 -2.055675 0.588931 5 6 0 -0.999358 -1.408180 -0.493376 6 6 0 -1.471068 -0.005655 -0.370054 7 6 0 -0.825802 0.800868 0.699981 8 6 0 0.196510 0.095224 1.503445 9 6 0 0.171409 -1.274119 1.607705 10 1 0 -0.351368 -3.136424 0.610811 11 1 0 -1.282264 -1.949015 -1.397482 12 1 0 0.758895 0.703295 2.213018 13 1 0 0.721484 -1.786931 2.397334 14 6 0 -2.451301 0.451110 -1.162656 15 1 0 -2.859149 1.449897 -1.093116 16 1 0 -2.913174 -0.141561 -1.939285 17 6 0 -1.162996 2.070686 0.972314 18 1 0 -0.695899 2.654767 1.751711 19 1 0 -1.920900 2.617862 0.431548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423157 0.000000 3 O 1.450644 2.615124 0.000000 4 C 3.151651 4.409501 2.520241 0.000000 5 C 3.002606 4.077592 2.017639 1.375831 0.000000 6 C 3.054878 3.652714 2.536153 2.483083 1.484855 7 C 2.743983 3.057837 2.970556 2.883353 2.516767 8 C 2.381377 3.034114 2.922025 2.424895 2.770852 9 C 2.849403 3.937545 2.927066 1.426302 2.408985 10 H 3.933929 5.286025 3.174771 1.085421 2.150802 11 H 3.665071 4.729316 2.371102 2.156525 1.090846 12 H 2.831097 3.134472 3.743562 3.421980 3.856728 13 H 3.524293 4.607187 3.745156 2.171152 3.385404 14 C 4.109557 4.456127 3.469550 3.654993 2.452149 15 H 4.678798 4.725068 4.284089 4.574321 3.462241 16 H 4.746338 5.205965 3.824799 4.015605 2.712502 17 C 3.644267 3.442711 4.101285 4.205095 3.778562 18 H 4.043225 3.651795 4.788755 4.858087 4.651886 19 H 4.382971 4.057636 4.659914 4.902198 4.232462 6 7 8 9 10 6 C 0.000000 7 C 1.487219 0.000000 8 C 2.510177 1.479395 0.000000 9 C 2.866751 2.474664 1.373536 0.000000 10 H 3.466632 3.966775 3.397133 2.176068 0.000000 11 H 2.206333 3.488491 3.844615 3.405848 2.511921 12 H 3.485342 2.193187 1.090652 2.149816 4.306181 13 H 3.954575 3.460030 2.148754 1.090447 2.482701 14 C 1.340787 2.496797 3.774341 4.186875 4.519436 15 H 2.137339 2.787640 4.232531 4.888658 5.497879 16 H 2.135562 3.494427 4.645276 4.835129 4.694150 17 C 2.491596 1.341753 2.456177 3.656785 5.282368 18 H 3.490074 2.135405 2.722002 4.026054 5.912550 19 H 2.779884 2.138402 3.463537 4.572594 5.967191 11 12 13 14 15 11 H 0.000000 12 H 4.923088 0.000000 13 H 4.294404 2.497318 0.000000 14 C 2.679999 4.665205 5.267725 0.000000 15 H 3.759230 4.957639 5.956612 1.081088 0.000000 16 H 2.494055 5.607093 5.892729 1.080619 1.803236 17 C 4.667778 2.665102 4.523622 2.973357 2.743777 18 H 5.608570 2.477393 4.706856 4.053526 3.771525 19 H 4.960803 3.744397 5.499883 2.741828 2.137534 16 17 18 19 16 H 0.000000 17 C 4.053957 0.000000 18 H 5.134122 1.080180 0.000000 19 H 3.770924 1.079930 1.801338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901263 1.0893613 0.9297443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8274305742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= 0.000017 -0.000028 -0.000008 Rot= 1.000000 0.000007 -0.000027 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828209949594E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.08D-07 Max=5.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.09D-09 Max=4.12D-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 16 0.003611538 0.001435283 -0.004567076 2 8 0.001040133 0.000500085 0.000224631 3 8 0.006450829 0.001527810 -0.003586609 4 6 -0.000611928 -0.000484200 -0.000078917 5 6 -0.006242894 -0.002115568 0.003072827 6 6 -0.000789839 -0.000661371 0.000568550 7 6 -0.000456732 -0.000383660 0.000373861 8 6 -0.003546899 -0.000278994 0.003934995 9 6 0.000166712 0.000110417 0.000584235 10 1 0.000264100 0.000052413 -0.000077405 11 1 -0.000583754 -0.000174885 0.000251721 12 1 -0.000244493 0.000004200 0.000249960 13 1 0.000193361 -0.000033061 -0.000194608 14 6 0.000336203 0.000403847 -0.000155604 15 1 0.000196701 0.000087232 -0.000151343 16 1 -0.000051788 0.000020881 0.000049650 17 6 0.000189546 -0.000030116 -0.000381762 18 1 -0.000022086 -0.000009263 -0.000003498 19 1 0.000101290 0.000028950 -0.000113608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450829 RMS 0.001773884 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 = 0.000005553 at pt 14 Maximum DWI gradient std dev = 0.025597955 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60996 # 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 16 0 1.585308 0.129185 -0.441077 2 8 0 1.844262 1.516462 -0.613882 3 8 0 0.802554 -0.796166 -1.225115 4 6 0 -0.452408 -2.057233 0.587582 5 6 0 -1.022348 -1.416641 -0.480976 6 6 0 -1.474129 -0.008104 -0.367537 7 6 0 -0.827933 0.799287 0.701531 8 6 0 0.183060 0.093104 1.518238 9 6 0 0.172269 -1.272594 1.610208 10 1 0 -0.339783 -3.136966 0.607759 11 1 0 -1.307077 -1.955859 -1.385217 12 1 0 0.747773 0.703285 2.224233 13 1 0 0.731141 -1.789553 2.390761 14 6 0 -2.450146 0.452815 -1.163440 15 1 0 -2.850402 1.454870 -1.100051 16 1 0 -2.915487 -0.140472 -1.937528 17 6 0 -1.162311 2.070704 0.970748 18 1 0 -0.696747 2.654581 1.751303 19 1 0 -1.916353 2.619460 0.425953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421779 0.000000 3 O 1.443500 2.609024 0.000000 4 C 3.160830 4.414692 2.539899 0.000000 5 C 3.031673 4.103439 2.066156 1.370039 0.000000 6 C 3.063399 3.660152 2.557297 2.480947 1.483560 7 C 2.752876 3.063540 2.985954 2.883351 2.519217 8 C 2.409671 3.054746 2.949671 2.427733 2.780143 9 C 2.858222 3.939666 2.943348 1.432356 2.412656 10 H 3.933672 5.283640 3.184918 1.085778 2.147268 11 H 3.688455 4.752148 2.412689 2.152364 1.090632 12 H 2.852180 3.149356 3.761563 3.426298 3.865950 13 H 3.525686 4.603982 3.750530 2.173453 3.385360 14 C 4.112352 4.458173 3.484798 3.654775 2.449332 15 H 4.676239 4.720173 4.292656 4.575298 3.459857 16 H 4.750709 5.210823 3.842043 4.014587 2.708158 17 C 3.648583 3.443504 4.111138 4.206025 3.780036 18 H 4.048695 3.653237 4.797355 4.859541 4.654453 19 H 4.383474 4.054638 4.667438 4.903134 4.232242 6 7 8 9 10 6 C 0.000000 7 C 1.487399 0.000000 8 C 2.512502 1.479126 0.000000 9 C 2.867235 2.473618 1.368833 0.000000 10 H 3.468100 3.967515 3.396423 2.177839 0.000000 11 H 2.203935 3.489259 3.853415 3.409968 2.510503 12 H 3.487147 2.193329 1.090711 2.147633 4.306192 13 H 3.955374 3.462124 2.146179 1.090343 2.478205 14 C 1.341088 2.495944 3.775522 4.188940 4.525186 15 H 2.137989 2.786730 4.232226 4.890920 5.504978 16 H 2.135393 3.493660 4.647350 4.837599 4.700182 17 C 2.491923 1.341934 2.453705 3.656180 5.284708 18 H 3.490515 2.135731 2.718372 4.024649 5.914147 19 H 2.780158 2.138605 3.461661 4.573060 5.971186 11 12 13 14 15 11 H 0.000000 12 H 4.931692 0.000000 13 H 4.294182 2.498449 0.000000 14 C 2.675351 4.665378 5.270782 0.000000 15 H 3.754497 4.956068 5.961501 1.080897 0.000000 16 H 2.487500 5.608178 5.895036 1.080622 1.802976 17 C 4.667413 2.662608 4.528044 2.971674 2.741735 18 H 5.609493 2.473431 4.711485 4.051902 3.769317 19 H 4.958336 3.742073 5.505369 2.739609 2.134808 16 17 18 19 16 H 0.000000 17 C 4.052283 0.000000 18 H 5.132504 1.080244 0.000000 19 H 3.768493 1.080053 1.801451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867894 1.0826081 0.9258036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4057592177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000047 -0.000031 0.000022 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.708181352428E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 16 0.004605433 0.001855997 -0.005562634 2 8 0.001374077 0.000811993 0.000328851 3 8 0.007566546 0.001527229 -0.004550602 4 6 -0.000673189 -0.000562244 0.000023236 5 6 -0.007167405 -0.002405827 0.003706807 6 6 -0.001188118 -0.000826189 0.000880528 7 6 -0.000787508 -0.000547495 0.000633192 8 6 -0.004268319 -0.000443500 0.004578749 9 6 0.000178337 0.000041953 0.000677382 10 1 0.000276941 0.000037261 -0.000079112 11 1 -0.000750486 -0.000220538 0.000348991 12 1 -0.000344178 -0.000005072 0.000337285 13 1 0.000219872 -0.000042725 -0.000193209 14 6 0.000419072 0.000578001 -0.000253847 15 1 0.000261591 0.000120919 -0.000199284 16 1 -0.000063753 0.000038007 0.000051172 17 6 0.000224479 0.000004737 -0.000552523 18 1 -0.000024643 -0.000005864 -0.000015697 19 1 0.000141253 0.000043358 -0.000159286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566546 RMS 0.002121427 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 = 0.000003921 at pt 33 Maximum DWI gradient std dev = 0.014422591 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91497 # 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 16 0 1.590801 0.131291 -0.447878 2 8 0 1.847678 1.518650 -0.613042 3 8 0 0.820573 -0.792541 -1.235901 4 6 0 -0.454884 -2.058892 0.587005 5 6 0 -1.044521 -1.424468 -0.468722 6 6 0 -1.478068 -0.010726 -0.364380 7 6 0 -0.830847 0.797413 0.703735 8 6 0 0.169479 0.090986 1.532633 9 6 0 0.173007 -1.271795 1.612602 10 1 0 -0.329722 -3.137602 0.605158 11 1 0 -1.334662 -1.963557 -1.371182 12 1 0 0.734470 0.702813 2.237046 13 1 0 0.739956 -1.791926 2.385042 14 6 0 -2.448874 0.454803 -1.164420 15 1 0 -2.840585 1.460470 -1.107742 16 1 0 -2.917808 -0.138868 -1.936043 17 6 0 -1.161606 2.070827 0.968866 18 1 0 -0.697506 2.654606 1.750439 19 1 0 -1.911047 2.621408 0.419389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420574 0.000000 3 O 1.437949 2.604708 0.000000 4 C 3.170601 4.420488 2.559965 0.000000 5 C 3.060350 4.128873 2.113403 1.365549 0.000000 6 C 3.073287 3.668979 2.579638 2.479319 1.482403 7 C 2.763025 3.070599 3.002887 2.883306 2.521322 8 C 2.438074 3.075467 2.978141 2.430230 2.788516 9 C 2.867815 3.942664 2.960236 1.437226 2.416111 10 H 3.934838 5.282591 3.195620 1.086099 2.144524 11 H 3.714729 4.777848 2.456546 2.148859 1.090520 12 H 2.875545 3.166674 3.782177 3.429901 3.874444 13 H 3.528191 4.601681 3.757193 2.175282 3.385757 14 C 4.115466 4.460509 3.500037 3.655427 2.447011 15 H 4.673255 4.714649 4.300763 4.577078 3.457898 16 H 4.755541 5.216086 3.859143 4.014755 2.704626 17 C 3.653041 3.444289 4.121761 4.207120 3.781198 18 H 4.054142 3.654367 4.806831 4.861020 4.656603 19 H 4.383580 4.050926 4.675124 4.904459 4.231870 6 7 8 9 10 6 C 0.000000 7 C 1.487566 0.000000 8 C 2.514640 1.478771 0.000000 9 C 2.867891 2.472930 1.365130 0.000000 10 H 3.469302 3.968020 3.396056 2.179201 0.000000 11 H 2.201764 3.490282 3.862089 3.413879 2.508826 12 H 3.488822 2.193220 1.090755 2.145751 4.306316 13 H 3.956214 3.463942 2.144156 1.090244 2.474479 14 C 1.341359 2.495074 3.776536 4.191330 4.530738 15 H 2.138564 2.785702 4.231731 4.893595 5.511871 16 H 2.135274 3.492915 4.649289 4.840407 4.706198 17 C 2.492099 1.342118 2.451406 3.656325 5.286970 18 H 3.490807 2.136010 2.715005 4.024104 5.915793 19 H 2.780269 2.138842 3.459904 4.574283 5.975056 11 12 13 14 15 11 H 0.000000 12 H 4.940663 0.000000 13 H 4.294499 2.499131 0.000000 14 C 2.670708 4.665315 5.274003 0.000000 15 H 3.749822 4.954056 5.966397 1.080748 0.000000 16 H 2.480909 5.609121 5.897764 1.080624 1.802756 17 C 4.667123 2.659859 4.532368 2.969765 2.739308 18 H 5.610519 2.469177 4.716001 4.050041 3.766690 19 H 4.955832 3.739471 5.510819 2.737131 2.131654 16 17 18 19 16 H 0.000000 17 C 4.050370 0.000000 18 H 5.130633 1.080298 0.000000 19 H 3.765734 1.080151 1.801522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832016 1.0755948 0.9215861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9601244591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000104 -0.000028 0.000048 Rot= 1.000000 0.000028 -0.000011 0.000033 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) = 0.574070377655E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 16 0.005164336 0.002126938 -0.006062121 2 8 0.001598139 0.001056757 0.000423667 3 8 0.007893211 0.001328992 -0.005058067 4 6 -0.000653118 -0.000594435 0.000158795 5 6 -0.007279218 -0.002404186 0.003956710 6 6 -0.001539913 -0.000915479 0.001148288 7 6 -0.001108880 -0.000671735 0.000886188 8 6 -0.004552802 -0.000574008 0.004712519 9 6 0.000164856 -0.000073180 0.000699044 10 1 0.000251625 0.000023740 -0.000070540 11 1 -0.000847453 -0.000243303 0.000425540 12 1 -0.000418585 -0.000018841 0.000395353 13 1 0.000215893 -0.000043812 -0.000172079 14 6 0.000479295 0.000709005 -0.000338091 15 1 0.000305828 0.000139735 -0.000228626 16 1 -0.000064597 0.000056377 0.000042768 17 6 0.000242340 0.000042970 -0.000693781 18 1 -0.000021666 0.000001536 -0.000031865 19 1 0.000170710 0.000052931 -0.000193702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893211 RMS 0.002257645 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 = 0.000002584 at pt 45 Maximum DWI gradient std dev = 0.009826403 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22000 # 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 16 0 1.596612 0.133617 -0.454848 2 8 0 1.851400 1.521221 -0.612022 3 8 0 0.838248 -0.789605 -1.247199 4 6 0 -0.457074 -2.060621 0.587062 5 6 0 -1.065766 -1.431700 -0.456558 6 6 0 -1.482853 -0.013489 -0.360594 7 6 0 -0.834561 0.795262 0.706596 8 6 0 0.155843 0.088768 1.546562 9 6 0 0.173628 -1.271590 1.614898 10 1 0 -0.321151 -3.138348 0.603007 11 1 0 -1.364290 -1.971850 -1.355596 12 1 0 0.719318 0.701868 2.251138 13 1 0 0.747960 -1.794076 2.380132 14 6 0 -2.447469 0.457042 -1.165597 15 1 0 -2.829865 1.466540 -1.116008 16 1 0 -2.919933 -0.136703 -1.935002 17 6 0 -1.160875 2.071056 0.966673 18 1 0 -0.698060 2.654924 1.749002 19 1 0 -1.905088 2.623617 0.411947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419530 0.000000 3 O 1.433623 2.601892 0.000000 4 C 3.180862 4.426787 2.580282 0.000000 5 C 3.088442 4.153765 2.159321 1.362054 0.000000 6 C 3.084416 3.679102 2.603062 2.478109 1.481382 7 C 2.774406 3.078987 3.021161 2.883202 2.523042 8 C 2.466469 3.096178 3.007045 2.432320 2.795826 9 C 2.878079 3.946376 2.977521 1.441112 2.419228 10 H 3.937338 5.282789 3.206877 1.086382 2.142378 11 H 3.743164 4.805737 2.502124 2.145889 1.090480 12 H 2.900848 3.186006 3.804865 3.432840 3.882043 13 H 3.531759 4.600191 3.764923 2.176753 3.386404 14 C 4.118781 4.463092 3.515213 3.656790 2.445237 15 H 4.669852 4.708634 4.308417 4.579460 3.456402 16 H 4.760578 5.221552 3.875988 4.015961 2.701990 17 C 3.657612 3.445054 4.132929 4.208348 3.782054 18 H 4.059491 3.655060 4.816871 4.862566 4.658348 19 H 4.383302 4.046602 4.682814 4.906068 4.231354 6 7 8 9 10 6 C 0.000000 7 C 1.487701 0.000000 8 C 2.516551 1.478370 0.000000 9 C 2.868679 2.472516 1.362189 0.000000 10 H 3.470278 3.968326 3.395894 2.180256 0.000000 11 H 2.199833 3.491441 3.870332 3.417513 2.506987 12 H 3.490335 2.192914 1.090790 2.144088 4.306526 13 H 3.957095 3.465511 2.142555 1.090152 2.471485 14 C 1.341608 2.494187 3.777389 4.193980 4.536080 15 H 2.139060 2.784554 4.231075 4.896547 5.518483 16 H 2.135215 3.492188 4.651078 4.843540 4.712222 17 C 2.492115 1.342301 2.449384 3.657099 5.289166 18 H 3.490950 2.136256 2.712064 4.024343 5.917548 19 H 2.780185 2.139095 3.458359 4.576111 5.978763 11 12 13 14 15 11 H 0.000000 12 H 4.949618 0.000000 13 H 4.295214 2.499439 0.000000 14 C 2.666251 4.665035 5.277357 0.000000 15 H 3.745376 4.951676 5.971218 1.080635 0.000000 16 H 2.474571 5.609913 5.900907 1.080620 1.802568 17 C 4.666841 2.657000 4.536602 2.967649 2.736518 18 H 5.611545 2.464859 4.720477 4.047963 3.763660 19 H 4.953281 3.736743 5.516197 2.734387 2.128072 16 17 18 19 16 H 0.000000 17 C 4.048235 0.000000 18 H 5.128528 1.080342 0.000000 19 H 3.762639 1.080230 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794558 1.0684013 0.9171469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4981851117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 0.000045 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) = 0.436164989634E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005383901 0.002268258 -0.006251786 2 8 0.001729488 0.001210285 0.000503117 3 8 0.007774161 0.001088483 -0.005216829 4 6 -0.000605677 -0.000596811 0.000283268 5 6 -0.006955831 -0.002256525 0.003972566 6 6 -0.001811106 -0.000947781 0.001351190 7 6 -0.001381408 -0.000752183 0.001100324 8 6 -0.004558814 -0.000671902 0.004556869 9 6 0.000136656 -0.000184451 0.000681679 10 1 0.000212285 0.000012037 -0.000058051 11 1 -0.000881871 -0.000245941 0.000476899 12 1 -0.000463801 -0.000033507 0.000423435 13 1 0.000197908 -0.000040932 -0.000145401 14 6 0.000524424 0.000788609 -0.000401828 15 1 0.000329672 0.000145777 -0.000240804 16 1 -0.000055716 0.000072690 0.000027287 17 6 0.000251014 0.000076014 -0.000797040 18 1 -0.000013944 0.000011028 -0.000049693 19 1 0.000188661 0.000056853 -0.000215203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774161 RMS 0.002265871 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= -0.0004347654 Current lowest Hessian eigenvalue = 0.0000522850 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001597 at pt 45 Maximum DWI gradient std dev = 0.007492030 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52504 # 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 16 0 1.602657 0.136119 -0.462017 2 8 0 1.855401 1.524083 -0.610820 3 8 0 0.855631 -0.787204 -1.258821 4 6 0 -0.459065 -2.062404 0.587633 5 6 0 -1.086086 -1.438395 -0.444449 6 6 0 -1.488417 -0.016360 -0.356219 7 6 0 -0.839051 0.792868 0.710089 8 6 0 0.142218 0.086397 1.560001 9 6 0 0.174130 -1.271857 1.617113 10 1 0 -0.313926 -3.139211 0.601270 11 1 0 -1.395208 -1.980474 -1.338741 12 1 0 0.702730 0.700465 2.266142 13 1 0 0.755239 -1.796035 2.375925 14 6 0 -2.445920 0.459476 -1.166960 15 1 0 -2.818457 1.472894 -1.124648 16 1 0 -2.921658 -0.133992 -1.934545 17 6 0 -1.160108 2.071382 0.964197 18 1 0 -0.698295 2.655588 1.746913 19 1 0 -1.898613 2.625984 0.403779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418615 0.000000 3 O 1.430200 2.600288 0.000000 4 C 3.191546 4.433501 2.600760 0.000000 5 C 3.115886 4.178075 2.203977 1.359315 0.000000 6 C 3.096640 3.690381 2.627442 2.477239 1.480485 7 C 2.786950 3.088616 3.040589 2.883047 2.524385 8 C 2.494777 3.116794 3.036099 2.434006 2.802061 9 C 2.888921 3.950651 2.995051 1.444206 2.421966 10 H 3.941022 5.284075 3.218654 1.086630 2.140685 11 H 3.773037 4.835107 2.548834 2.143361 1.090488 12 H 2.927662 3.206853 3.829087 3.435201 3.888688 13 H 3.536277 4.599369 3.773487 2.177952 3.387167 14 C 4.122193 4.465875 3.530281 3.658697 2.443989 15 H 4.666080 4.702297 4.315665 4.582245 3.455342 16 H 4.765577 5.227022 3.892454 4.018024 2.700218 17 C 3.662267 3.445796 4.144458 4.209685 3.782631 18 H 4.064662 3.655212 4.827209 4.864217 4.659737 19 H 4.382685 4.041809 4.690411 4.907859 4.230705 6 7 8 9 10 6 C 0.000000 7 C 1.487797 0.000000 8 C 2.518220 1.477951 0.000000 9 C 2.869560 2.472310 1.359829 0.000000 10 H 3.471082 3.968480 3.395847 2.181088 0.000000 11 H 2.198131 3.492627 3.877931 3.420824 2.505092 12 H 3.491668 2.192471 1.090820 2.142594 4.306797 13 H 3.958011 3.466870 2.141280 1.090067 2.469137 14 C 1.341839 2.493288 3.778089 4.196813 4.541209 15 H 2.139479 2.783297 4.230285 4.899642 5.524761 16 H 2.135212 3.491477 4.652715 4.846949 4.718258 17 C 2.491978 1.342478 2.447693 3.658379 5.291315 18 H 3.490955 2.136480 2.709638 4.025270 5.919454 19 H 2.779900 2.139349 3.457071 4.578385 5.982283 11 12 13 14 15 11 H 0.000000 12 H 4.958222 0.000000 13 H 4.296183 2.499465 0.000000 14 C 2.662116 4.664575 5.280794 0.000000 15 H 3.741287 4.949026 5.975887 1.080551 0.000000 16 H 2.468709 5.610551 5.904415 1.080611 1.802406 17 C 4.666512 2.654174 4.540754 2.965363 2.733419 18 H 5.612489 2.460686 4.724973 4.045708 3.760282 19 H 4.950682 3.734033 5.521462 2.731395 2.124104 16 17 18 19 16 H 0.000000 17 C 4.045916 0.000000 18 H 5.126230 1.080376 0.000000 19 H 3.759235 1.080297 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756304 1.0610890 0.9125339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0262164940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 0.000006 0.000055 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) = 0.300523174678E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.51D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 16 0.005367292 0.002311263 -0.006243287 2 8 0.001787770 0.001279654 0.000563092 3 8 0.007427042 0.000874854 -0.005142065 4 6 -0.000562601 -0.000580449 0.000377757 5 6 -0.006438797 -0.002053155 0.003855433 6 6 -0.001993040 -0.000939692 0.001484945 7 6 -0.001585653 -0.000790739 0.001260200 8 6 -0.004398539 -0.000738591 0.004257258 9 6 0.000098820 -0.000267293 0.000645810 10 1 0.000171834 0.000003034 -0.000045547 11 1 -0.000868835 -0.000234385 0.000503798 12 1 -0.000482140 -0.000046560 0.000426825 13 1 0.000175576 -0.000036481 -0.000120334 14 6 0.000557390 0.000816931 -0.000442859 15 1 0.000336259 0.000141807 -0.000239445 16 1 -0.000040197 0.000084593 0.000008501 17 6 0.000254864 0.000098918 -0.000858952 18 1 -0.000003191 0.000020518 -0.000066720 19 1 0.000196144 0.000055771 -0.000224409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007427042 RMS 0.002200977 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 = 0.000000936 at pt 45 Maximum DWI gradient std dev = 0.005976182 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.83011 # 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 16 0 1.608872 0.138764 -0.469391 2 8 0 1.859650 1.527157 -0.609445 3 8 0 0.872782 -0.785199 -1.270640 4 6 0 -0.460957 -2.064224 0.588621 5 6 0 -1.105560 -1.444627 -0.432372 6 6 0 -1.494672 -0.019310 -0.351314 7 6 0 -0.844256 0.790276 0.714159 8 6 0 0.128656 0.083862 1.572956 9 6 0 0.174497 -1.272484 1.619263 10 1 0 -0.307870 -3.140177 0.599892 11 1 0 -1.426758 -1.989205 -1.320916 12 1 0 0.685126 0.698644 2.281709 13 1 0 0.761899 -1.797831 2.372286 14 6 0 -2.444221 0.462031 -1.168487 15 1 0 -2.806581 1.479347 -1.133478 16 1 0 -2.922819 -0.130811 -1.934755 17 6 0 -1.159301 2.071789 0.961486 18 1 0 -0.698120 2.656610 1.744152 19 1 0 -1.891771 2.628410 0.395071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417794 0.000000 3 O 1.427423 2.599630 0.000000 4 C 3.202615 4.440563 2.621376 0.000000 5 C 3.142712 4.201824 2.247526 1.357144 0.000000 6 C 3.109809 3.702657 2.652656 2.476634 1.479698 7 C 2.800553 3.099359 3.061008 2.882855 2.525393 8 C 2.522942 3.137246 3.065131 2.435331 2.807296 9 C 2.900264 3.955359 3.012737 1.446678 2.424332 10 H 3.945722 5.286270 3.230906 1.086848 2.139339 11 H 3.803735 4.865334 2.596159 2.141199 1.090525 12 H 2.955559 3.228733 3.854373 3.437077 3.894407 13 H 3.541595 4.599056 3.782674 2.178946 3.387959 14 C 4.125628 4.468818 3.545212 3.660974 2.443200 15 H 4.662017 4.695807 4.322579 4.585245 3.454655 16 H 4.770345 5.232334 3.908435 4.020731 2.699203 17 C 3.666985 3.446522 4.156216 4.211095 3.782977 18 H 4.069587 3.654760 4.837639 4.865981 4.660838 19 H 4.381796 4.036703 4.697880 4.909736 4.229944 6 7 8 9 10 6 C 0.000000 7 C 1.487852 0.000000 8 C 2.519654 1.477535 0.000000 9 C 2.870495 2.472256 1.357911 0.000000 10 H 3.471758 3.968530 3.395856 2.181759 0.000000 11 H 2.196640 3.493760 3.884768 3.423793 2.503229 12 H 3.492820 2.191944 1.090846 2.141244 4.307099 13 H 3.958945 3.468056 2.140256 1.089988 2.467322 14 C 1.342053 2.492387 3.778653 4.199735 4.546105 15 H 2.139827 2.781960 4.229394 4.902752 5.530654 16 H 2.135257 3.490784 4.654205 4.850549 4.724265 17 C 2.491709 1.342647 2.446341 3.660035 5.293419 18 H 3.490848 2.136689 2.707748 4.026765 5.921517 19 H 2.779425 2.139589 3.456047 4.580948 5.985591 11 12 13 14 15 11 H 0.000000 12 H 4.966236 0.000000 13 H 4.297277 2.499297 0.000000 14 C 2.658387 4.663974 5.284246 0.000000 15 H 3.737632 4.946212 5.980328 1.080491 0.000000 16 H 2.463458 5.611046 5.908190 1.080594 1.802266 17 C 4.666109 2.651495 4.544813 2.962960 2.730091 18 H 5.613302 2.456821 4.729509 4.043329 3.756635 19 H 4.948052 3.731461 5.526568 2.728207 2.119831 16 17 18 19 16 H 0.000000 17 C 4.043471 0.000000 18 H 5.123803 1.080402 0.000000 19 H 3.755589 1.080354 1.801560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717895 1.0536992 0.9077860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5489274165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 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) = 0.170523350334E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-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 16 0.005203941 0.002287020 -0.006101645 2 8 0.001791542 0.001285315 0.000602019 3 8 0.006977869 0.000706682 -0.004931671 4 6 -0.000537014 -0.000552383 0.000442216 5 6 -0.005864530 -0.001840526 0.003665967 6 6 -0.002092306 -0.000904904 0.001555589 7 6 -0.001717383 -0.000793695 0.001362840 8 6 -0.004145690 -0.000774662 0.003899342 9 6 0.000053258 -0.000317439 0.000602335 10 1 0.000135501 -0.000003146 -0.000034563 11 1 -0.000825013 -0.000214843 0.000509994 12 1 -0.000479264 -0.000056747 0.000412807 13 1 0.000153192 -0.000031529 -0.000099551 14 6 0.000578334 0.000799754 -0.000461970 15 1 0.000329860 0.000130988 -0.000228946 16 1 -0.000021671 0.000090912 -0.000009997 17 6 0.000255504 0.000109725 -0.000880711 18 1 0.000008637 0.000028310 -0.000080753 19 1 0.000195231 0.000051167 -0.000223302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977869 RMS 0.002096642 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 = 0.000000517 at pt 34 Maximum DWI gradient std dev = 0.005109256 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13518 # 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 16 0 1.615217 0.141527 -0.476961 2 8 0 1.864116 1.530375 -0.607912 3 8 0 0.889770 -0.783477 -1.282583 4 6 0 -0.462851 -2.066070 0.589954 5 6 0 -1.124299 -1.450470 -0.420317 6 6 0 -1.501519 -0.022313 -0.345948 7 6 0 -0.850090 0.787536 0.718738 8 6 0 0.115203 0.081176 1.585450 9 6 0 0.174701 -1.273377 1.621361 10 1 0 -0.302825 -3.141229 0.598829 11 1 0 -1.458437 -1.997881 -1.302389 12 1 0 0.666877 0.696451 2.297551 13 1 0 0.768025 -1.799483 2.369085 14 6 0 -2.442380 0.464621 -1.170150 15 1 0 -2.794433 1.485727 -1.142357 16 1 0 -2.923320 -0.127285 -1.935644 17 6 0 -1.158449 2.072254 0.958604 18 1 0 -0.697481 2.657959 1.740757 19 1 0 -1.884697 2.630812 0.386019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417038 0.000000 3 O 1.425109 2.599701 0.000000 4 C 3.214057 4.447929 2.642162 0.000000 5 C 3.169008 4.225074 2.290164 1.355406 0.000000 6 C 3.123788 3.715772 2.678603 2.476224 1.479006 7 C 2.815096 3.111065 3.082285 2.882639 2.526125 8 C 2.550926 3.157485 3.094057 2.436354 2.811655 9 C 2.912043 3.960405 3.030547 1.448667 2.426359 10 H 3.951291 5.289209 3.243607 1.087039 2.138257 11 H 3.834807 4.895941 2.643717 2.139346 1.090576 12 H 2.984159 3.251234 3.880364 3.438561 3.899281 13 H 3.547567 4.599117 3.792330 2.179778 3.388727 14 C 4.129043 4.471896 3.560002 3.663454 2.442777 15 H 4.657751 4.689319 4.329238 4.588294 3.454265 16 H 4.774761 5.237390 3.923867 4.023859 2.698798 17 C 3.671754 3.447246 4.168131 4.212539 3.783144 18 H 4.074221 3.653693 4.848034 4.867839 4.661717 19 H 4.380716 4.031434 4.705238 4.911612 4.229095 6 7 8 9 10 6 C 0.000000 7 C 1.487874 0.000000 8 C 2.520872 1.477134 0.000000 9 C 2.871442 2.472304 1.356334 0.000000 10 H 3.472334 3.968510 3.395888 2.182309 0.000000 11 H 2.195337 3.494794 3.890813 3.426421 2.501462 12 H 3.493801 2.191378 1.090870 2.140022 4.307408 13 H 3.959870 3.469094 2.139425 1.089914 2.465929 14 C 1.342250 2.491497 3.779099 4.202652 4.550729 15 H 2.140112 2.780578 4.228437 4.905767 5.536114 16 H 2.135339 3.490118 4.655553 4.854230 4.730159 17 C 2.491338 1.342804 2.445305 3.661937 5.295463 18 H 3.490655 2.136889 2.706361 4.028692 5.923709 19 H 2.778790 2.139808 3.455268 4.583654 5.988661 11 12 13 14 15 11 H 0.000000 12 H 4.973525 0.000000 13 H 4.298397 2.499007 0.000000 14 C 2.655098 4.663279 5.287632 0.000000 15 H 3.734437 4.943338 5.984475 1.080450 0.000000 16 H 2.458866 5.611417 5.912103 1.080573 1.802145 17 C 4.665627 2.649043 4.548748 2.960499 2.726627 18 H 5.613968 2.453366 4.734057 4.040889 3.752823 19 H 4.945423 3.729107 5.531456 2.724895 2.115365 16 17 18 19 16 H 0.000000 17 C 4.040967 0.000000 18 H 5.121315 1.080419 0.000000 19 H 3.751793 1.080406 1.801537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679827 1.0462538 0.9029318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0694589637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 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) = 0.479182839911E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-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=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 16 0.004959583 0.002218681 -0.005868672 2 8 0.001756167 0.001248510 0.000620349 3 8 0.006497192 0.000582707 -0.004655242 4 6 -0.000531955 -0.000516914 0.000483084 5 6 -0.005300640 -0.001639318 0.003440014 6 6 -0.002122087 -0.000853601 0.001573370 7 6 -0.001782008 -0.000769120 0.001412380 8 6 -0.003846360 -0.000783195 0.003529091 9 6 0.000001055 -0.000338995 0.000557162 10 1 0.000104290 -0.000006932 -0.000025185 11 1 -0.000764321 -0.000192036 0.000500528 12 1 -0.000461402 -0.000063736 0.000387989 13 1 0.000132135 -0.000026579 -0.000083169 14 6 0.000586165 0.000746246 -0.000461600 15 1 0.000314652 0.000116069 -0.000213226 16 1 -0.000003320 0.000091573 -0.000025578 17 6 0.000252803 0.000108685 -0.000866537 18 1 0.000019808 0.000033368 -0.000090484 19 1 0.000188243 0.000044588 -0.000214275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497192 RMS 0.001972832 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 = 0.000000258 at pt 34 Maximum DWI gradient std dev = 0.004734102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44027 # 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 16 0 1.621671 0.144390 -0.484704 2 8 0 1.868770 1.533690 -0.606243 3 8 0 0.906665 -0.781945 -1.294627 4 6 0 -0.464847 -2.067927 0.591586 5 6 0 -1.142423 -1.455988 -0.408282 6 6 0 -1.508861 -0.025346 -0.340192 7 6 0 -0.856460 0.784696 0.723746 8 6 0 0.101895 0.078364 1.597508 9 6 0 0.174705 -1.274455 1.623423 10 1 0 -0.298686 -3.142341 0.598059 11 1 0 -1.489898 -2.006395 -1.283380 12 1 0 0.648291 0.693940 2.313439 13 1 0 0.773668 -1.801005 2.366219 14 6 0 -2.440414 0.467162 -1.171913 15 1 0 -2.782181 1.491895 -1.151189 16 1 0 -2.923137 -0.123570 -1.937158 17 6 0 -1.157556 2.072748 0.955624 18 1 0 -0.696363 2.659572 1.736820 19 1 0 -1.877511 2.633129 0.376816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416328 0.000000 3 O 1.423131 2.600323 0.000000 4 C 3.225880 4.455581 2.663192 0.000000 5 C 3.194882 4.247899 2.332103 1.353999 0.000000 6 C 3.138459 3.729579 2.705209 2.475947 1.478395 7 C 2.830455 3.123578 3.104320 2.882409 2.526644 8 C 2.578699 3.177474 3.122856 2.437138 2.815273 9 C 2.924215 3.965721 3.048499 1.450280 2.428087 10 H 3.957619 5.292776 3.256778 1.087207 2.137382 11 H 3.865956 4.926598 2.691267 2.137759 1.090634 12 H 3.013151 3.274033 3.906806 3.439733 3.903411 13 H 3.554073 4.599454 3.802363 2.180480 3.389440 14 C 4.132429 4.475101 3.574670 3.665988 2.442626 15 H 4.653373 4.682954 4.335725 4.591256 3.454089 16 H 4.778776 5.242157 3.938742 4.027190 2.698841 17 C 3.676576 3.447994 4.180180 4.213972 3.783180 18 H 4.078552 3.652049 4.858333 4.869744 4.662432 19 H 4.379533 4.026138 4.712545 4.913417 4.228192 6 7 8 9 10 6 C 0.000000 7 C 1.487870 0.000000 8 C 2.521898 1.476756 0.000000 9 C 2.872360 2.472411 1.355025 0.000000 10 H 3.472823 3.968441 3.395925 2.182767 0.000000 11 H 2.194202 3.495710 3.896093 3.428723 2.499835 12 H 3.494630 2.190807 1.090890 2.138921 4.307708 13 H 3.960754 3.469998 2.138744 1.089844 2.464856 14 C 1.342429 2.490635 3.779444 4.205470 4.555032 15 H 2.140346 2.779193 4.227446 4.908598 5.541097 16 H 2.135445 3.489486 4.656765 4.857869 4.735826 17 C 2.490893 1.342947 2.444545 3.663966 5.297421 18 H 3.490403 2.137080 2.705412 4.030903 5.925970 19 H 2.778037 2.140002 3.454701 4.586374 5.991468 11 12 13 14 15 11 H 0.000000 12 H 4.980038 0.000000 13 H 4.299476 2.498651 0.000000 14 C 2.652243 4.662533 5.290869 0.000000 15 H 3.731689 4.940498 5.988273 1.080422 0.000000 16 H 2.454920 5.611684 5.916013 1.080548 1.802038 17 C 4.665083 2.646859 4.552513 2.958047 2.723133 18 H 5.614495 2.450366 4.738553 4.038453 3.748960 19 H 4.942841 3.727015 5.536065 2.721550 2.110839 16 17 18 19 16 H 0.000000 17 C 4.038474 0.000000 18 H 5.118839 1.080430 0.000000 19 H 3.747959 1.080453 1.801505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642479 1.0387593 0.8979902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5896697141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 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) = -0.665036615260E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 16 0.004678208 0.002121997 -0.005574520 2 8 0.001693524 0.001186023 0.000620016 3 8 0.006023387 0.000495967 -0.004356757 4 6 -0.000545570 -0.000477252 0.000508016 5 6 -0.004775692 -0.001456679 0.003198641 6 6 -0.002097001 -0.000792845 0.001549182 7 6 -0.001789684 -0.000725151 0.001416350 8 6 -0.003528624 -0.000769062 0.003169008 9 6 -0.000056497 -0.000338963 0.000514011 10 1 0.000077463 -0.000008985 -0.000016908 11 1 -0.000696590 -0.000168912 0.000480328 12 1 -0.000433894 -0.000067706 0.000357304 13 1 0.000112499 -0.000021904 -0.000070257 14 6 0.000579797 0.000666868 -0.000444918 15 1 0.000294062 0.000099133 -0.000195183 16 1 0.000012565 0.000087320 -0.000036793 17 6 0.000245740 0.000097553 -0.000822462 18 1 0.000029094 0.000035363 -0.000095405 19 1 0.000177212 0.000037234 -0.000199652 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023387 RMS 0.001841270 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683142 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74537 # 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 16 0 1.628227 0.147336 -0.492596 2 8 0 1.873584 1.537069 -0.604466 3 8 0 0.923545 -0.780523 -1.306781 4 6 0 -0.467044 -2.069782 0.593492 5 6 0 -1.160043 -1.461237 -0.396269 6 6 0 -1.516604 -0.028388 -0.334119 7 6 0 -0.863265 0.781799 0.729101 8 6 0 0.088768 0.075461 1.609152 9 6 0 0.174463 -1.275653 1.625465 10 1 0 -0.295404 -3.143497 0.597589 11 1 0 -1.520922 -2.014688 -1.264064 12 1 0 0.629620 0.691162 2.329198 13 1 0 0.778839 -1.802407 2.363622 14 6 0 -2.438355 0.469572 -1.173738 15 1 0 -2.769959 1.497736 -1.159915 16 1 0 -2.922309 -0.119829 -1.939193 17 6 0 -1.156635 2.073241 0.952626 18 1 0 -0.694790 2.661359 1.732471 19 1 0 -1.870313 2.635318 0.367644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415652 0.000000 3 O 1.421407 2.601356 0.000000 4 C 3.238111 4.463520 2.684579 0.000000 5 C 3.220440 4.270371 2.373550 1.352850 0.000000 6 C 3.153721 3.743944 2.732418 2.475748 1.477855 7 C 2.846510 3.136746 3.127036 2.882169 2.527003 8 C 2.606232 3.197181 3.151543 2.437736 2.818276 9 C 2.936752 3.971273 3.066651 1.451599 2.429559 10 H 3.964649 5.296899 3.270490 1.087355 2.136669 11 H 3.897005 4.957087 2.738687 2.136401 1.090692 12 H 3.042283 3.296875 3.933522 3.440662 3.906902 13 H 3.561031 4.600012 3.812748 2.181071 3.390082 14 C 4.135805 4.478442 3.589264 3.668446 2.442655 15 H 4.648972 4.676811 4.342120 4.594023 3.454057 16 H 4.782406 5.246656 3.953107 4.030526 2.699180 17 C 3.681471 3.448802 4.192378 4.215347 3.783128 18 H 4.082602 3.649910 4.868533 4.871636 4.663024 19 H 4.378339 4.020934 4.719885 4.915093 4.227270 6 7 8 9 10 6 C 0.000000 7 C 1.487848 0.000000 8 C 2.522757 1.476405 0.000000 9 C 2.873212 2.472541 1.353927 0.000000 10 H 3.473228 3.968339 3.395959 2.183150 0.000000 11 H 2.193217 3.496506 3.900665 3.430726 2.498371 12 H 3.495323 2.190258 1.090906 2.137936 4.307987 13 H 3.961566 3.470776 2.138179 1.089778 2.464020 14 C 1.342591 2.489817 3.779703 4.208108 4.558959 15 H 2.140536 2.777846 4.226455 4.911176 5.545565 16 H 2.135564 3.488895 4.657840 4.861349 4.741146 17 C 2.490408 1.343075 2.444009 3.666009 5.299257 18 H 3.490116 2.137260 2.704818 4.033251 5.928222 19 H 2.777213 2.140170 3.454303 4.589000 5.993990 11 12 13 14 15 11 H 0.000000 12 H 4.985778 0.000000 13 H 4.300473 2.498267 0.000000 14 C 2.649790 4.661774 5.293878 0.000000 15 H 3.729351 4.937773 5.991680 1.080405 0.000000 16 H 2.451566 5.611869 5.919779 1.080521 1.801944 17 C 4.664502 2.644957 4.556052 2.955670 2.719715 18 H 5.614902 2.447819 4.742904 4.036088 3.745162 19 H 4.940354 3.725198 5.540338 2.718269 2.106393 16 17 18 19 16 H 0.000000 17 C 4.036060 0.000000 18 H 5.116441 1.080436 0.000000 19 H 3.744200 1.080496 1.801468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606134 1.0312110 0.8929725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1104602226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.172522154219E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.86D-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 16 0.004387453 0.002007556 -0.005242314 2 8 0.001612624 0.001109691 0.000603826 3 8 0.005576001 0.000438729 -0.004061437 4 6 -0.000574061 -0.000436177 0.000523741 5 6 -0.004298253 -0.001293426 0.002954215 6 6 -0.002030685 -0.000727431 0.001493112 7 6 -0.001752093 -0.000669021 0.001383483 8 6 -0.003209207 -0.000737690 0.002828893 9 6 -0.000117772 -0.000324639 0.000475506 10 1 0.000053938 -0.000009983 -0.000009148 11 1 -0.000627953 -0.000147026 0.000453442 12 1 -0.000400747 -0.000069061 0.000324026 13 1 0.000094049 -0.000017705 -0.000059649 14 6 0.000558904 0.000571885 -0.000415298 15 1 0.000270574 0.000081654 -0.000176619 16 1 0.000024680 0.000079337 -0.000043272 17 6 0.000233092 0.000078819 -0.000755373 18 1 0.000035803 0.000034532 -0.000095705 19 1 0.000163652 0.000029956 -0.000181427 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576001 RMS 0.001708878 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004813523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.05047 # 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 16 0 1.634893 0.150352 -0.500608 2 8 0 1.878533 1.540487 -0.602608 3 8 0 0.940489 -0.779146 -1.319079 4 6 0 -0.469537 -2.071628 0.595670 5 6 0 -1.177248 -1.466257 -0.384285 6 6 0 -1.524662 -0.031421 -0.327801 7 6 0 -0.870410 0.778886 0.734717 8 6 0 0.075855 0.072498 1.620391 9 6 0 0.173926 -1.276924 1.627510 10 1 0 -0.292986 -3.144686 0.597456 11 1 0 -1.551377 -2.022726 -1.244575 12 1 0 0.611069 0.688171 2.344681 13 1 0 0.783512 -1.803698 2.361263 14 6 0 -2.436248 0.471780 -1.175583 15 1 0 -2.757880 1.503165 -1.168499 16 1 0 -2.920932 -0.116221 -1.941615 17 6 0 -1.155706 2.073700 0.949690 18 1 0 -0.692820 2.663222 1.727860 19 1 0 -1.863196 2.637355 0.358667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415005 0.000000 3 O 1.419880 2.602683 0.000000 4 C 3.250793 4.471765 2.706464 0.000000 5 C 3.245782 4.292549 2.414699 1.351902 0.000000 6 C 3.169494 3.758743 2.760198 2.475587 1.477376 7 C 2.863150 3.150422 3.150380 2.881920 2.527247 8 C 2.633496 3.216576 3.180153 2.438193 2.820773 9 C 2.949649 3.977048 3.085091 1.452685 2.430810 10 H 3.972372 5.301556 3.284866 1.087486 2.136085 11 H 3.927858 4.987272 2.785935 2.135245 1.090747 12 H 3.071341 3.319551 3.960388 3.441400 3.909845 13 H 3.568399 4.600780 3.823515 2.181568 3.390646 14 C 4.139215 4.481939 3.603854 3.670724 2.442790 15 H 4.644635 4.670969 4.348511 4.596515 3.454107 16 H 4.785719 5.250951 3.967063 4.033704 2.699686 17 C 3.686473 3.449718 4.204769 4.216622 3.783021 18 H 4.086421 3.647392 4.878672 4.873450 4.663521 19 H 4.377232 4.015931 4.727363 4.916602 4.226362 6 7 8 9 10 6 C 0.000000 7 C 1.487813 0.000000 8 C 2.523471 1.476083 0.000000 9 C 2.873972 2.472664 1.353000 0.000000 10 H 3.473549 3.968208 3.395985 2.183473 0.000000 11 H 2.192369 3.497190 3.904597 3.432457 2.497082 12 H 3.495900 2.189747 1.090918 2.137059 4.308236 13 H 3.962284 3.471434 2.137705 1.089716 2.463353 14 C 1.342734 2.489057 3.779889 4.210499 4.562463 15 H 2.140690 2.776572 4.225491 4.913456 5.549488 16 H 2.135686 3.488353 4.658781 4.864568 4.746007 17 C 2.489910 1.343187 2.443643 3.667975 5.300935 18 H 3.489815 2.137428 2.704489 4.035600 5.930386 19 H 2.776367 2.140314 3.454035 4.591449 5.996213 11 12 13 14 15 11 H 0.000000 12 H 4.990780 0.000000 13 H 4.301366 2.497884 0.000000 14 C 2.647700 4.661032 5.296597 0.000000 15 H 3.727377 4.935227 5.994666 1.080394 0.000000 16 H 2.448735 5.611988 5.923280 1.080495 1.801861 17 C 4.663910 2.643328 4.559312 2.953426 2.716468 18 H 5.615211 2.445695 4.747013 4.033850 3.741538 19 H 4.938012 3.723648 5.544223 2.715148 2.102162 16 17 18 19 16 H 0.000000 17 C 4.033785 0.000000 18 H 5.114180 1.080439 0.000000 19 H 3.740626 1.080535 1.801427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570997 1.0235966 0.8878826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6320475557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 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) = -0.270251102393E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=1.67D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.23D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004103554 0.001882617 -0.004890207 2 8 0.001520335 0.001027351 0.000574975 3 8 0.005163529 0.000404021 -0.003781992 4 6 -0.000613080 -0.000396131 0.000535395 5 6 -0.003867664 -0.001147854 0.002713907 6 6 -0.001934865 -0.000660671 0.001414035 7 6 -0.001680593 -0.000606684 0.001322503 8 6 -0.002897866 -0.000694164 0.002512204 9 6 -0.000180962 -0.000302457 0.000443451 10 1 0.000032835 -0.000010488 -0.000001476 11 1 -0.000561831 -0.000127049 0.000422821 12 1 -0.000364735 -0.000068251 0.000290188 13 1 0.000076573 -0.000014128 -0.000050407 14 6 0.000524179 0.000470378 -0.000375987 15 1 0.000245836 0.000064646 -0.000158489 16 1 0.000032563 0.000068946 -0.000045417 17 6 0.000213891 0.000055221 -0.000672269 18 1 0.000039710 0.000031468 -0.000092032 19 1 0.000148594 0.000023230 -0.000161201 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163529 RMS 0.001579780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026189 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.35557 # 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 16 0 1.641684 0.153424 -0.508715 2 8 0 1.883595 1.543928 -0.600700 3 8 0 0.957576 -0.777756 -1.331564 4 6 0 -0.472422 -2.073461 0.598133 5 6 0 -1.194110 -1.471079 -0.372340 6 6 0 -1.532953 -0.034429 -0.321308 7 6 0 -0.877802 0.775989 0.740512 8 6 0 0.063193 0.069508 1.631226 9 6 0 0.173040 -1.278233 1.629587 10 1 0 -0.291483 -3.145908 0.597724 11 1 0 -1.581177 -2.030491 -1.225024 12 1 0 0.592819 0.685016 2.359762 13 1 0 0.787638 -1.804892 2.359145 14 6 0 -2.434148 0.473729 -1.177403 15 1 0 -2.746044 1.508117 -1.176914 16 1 0 -2.919135 -0.112882 -1.944272 17 6 0 -1.154803 2.074098 0.946896 18 1 0 -0.690538 2.665064 1.723147 19 1 0 -1.856249 2.639221 0.350037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414384 0.000000 3 O 1.418515 2.604207 0.000000 4 C 3.263982 4.480349 2.729007 0.000000 5 C 3.270984 4.314474 2.455719 1.351116 0.000000 6 C 3.185708 3.773867 2.788528 2.475430 1.476951 7 C 2.880272 3.164474 3.174309 2.881661 2.527410 8 C 2.660456 3.235626 3.208724 2.438542 2.822853 9 C 2.962920 3.983061 3.103932 1.453584 2.431872 10 H 3.980821 5.306764 3.300067 1.087603 2.135605 11 H 3.958462 5.017061 2.833013 2.134265 1.090795 12 H 3.100140 3.341881 3.987310 3.441987 3.912319 13 H 3.576173 4.601782 3.834739 2.181982 3.391130 14 C 4.142722 4.485623 3.618531 3.672747 2.442969 15 H 4.640457 4.665497 4.354989 4.598679 3.454193 16 H 4.788822 5.255133 3.980748 4.036594 2.700256 17 C 3.691630 3.450797 4.217416 4.217763 3.782884 18 H 4.090086 3.644636 4.888819 4.875126 4.663940 19 H 4.376320 4.011234 4.735095 4.917917 4.225497 6 7 8 9 10 6 C 0.000000 7 C 1.487770 0.000000 8 C 2.524060 1.475791 0.000000 9 C 2.874623 2.472762 1.352212 0.000000 10 H 3.473784 3.968051 3.396001 2.183743 0.000000 11 H 2.191642 3.497770 3.907956 3.433945 2.495972 12 H 3.496376 2.189286 1.090925 2.136286 4.308451 13 H 3.962892 3.471975 2.137303 1.089658 2.462809 14 C 1.342860 2.488367 3.780014 4.212599 4.565507 15 H 2.140817 2.775403 4.224578 4.915409 5.552851 16 H 2.135805 3.487864 4.659585 4.867448 4.750320 17 C 2.489422 1.343284 2.443400 3.669790 5.302424 18 H 3.489516 2.137580 2.704343 4.037835 5.932388 19 H 2.775541 2.140436 3.453857 4.593660 5.998130 11 12 13 14 15 11 H 0.000000 12 H 4.995091 0.000000 13 H 4.302145 2.497518 0.000000 14 C 2.645930 4.660333 5.298979 0.000000 15 H 3.725718 4.932907 5.997220 1.080388 0.000000 16 H 2.446359 5.612055 5.926420 1.080469 1.801787 17 C 4.663334 2.641954 4.562246 2.951364 2.713476 18 H 5.615442 2.443946 4.750790 4.031788 3.738180 19 H 4.935858 3.722344 5.547684 2.712268 2.098264 16 17 18 19 16 H 0.000000 17 C 4.031699 0.000000 18 H 5.112103 1.080440 0.000000 19 H 3.737332 1.080570 1.801384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537211 1.0159000 0.8827195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1541970302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 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) = -0.360001531396E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 16 0.003835173 0.001752355 -0.004532392 2 8 0.001421926 0.000943994 0.000536715 3 8 0.004787969 0.000385894 -0.003523355 4 6 -0.000658399 -0.000359070 0.000546385 5 6 -0.003479655 -0.001017610 0.002481718 6 6 -0.001819215 -0.000594917 0.001319572 7 6 -0.001585319 -0.000542745 0.001241511 8 6 -0.002600142 -0.000642805 0.002219558 9 6 -0.000244214 -0.000277480 0.000418815 10 1 0.000013603 -0.000010911 0.000006316 11 1 -0.000499891 -0.000109164 0.000390432 12 1 -0.000327701 -0.000065693 0.000257012 13 1 0.000059995 -0.000011276 -0.000041873 14 6 0.000477292 0.000369703 -0.000329957 15 1 0.000220883 0.000048798 -0.000141192 16 1 0.000036371 0.000057392 -0.000044056 17 6 0.000187706 0.000029348 -0.000579700 18 1 0.000040921 0.000026913 -0.000085282 19 1 0.000132699 0.000017275 -0.000140227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787969 RMS 0.001456435 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005257587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.66067 # 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 16 0 1.648620 0.156540 -0.516891 2 8 0 1.888750 1.547381 -0.598771 3 8 0 0.974882 -0.776302 -1.344285 4 6 0 -0.475787 -2.075285 0.600908 5 6 0 -1.210671 -1.475724 -0.360451 6 6 0 -1.541404 -0.037393 -0.314708 7 6 0 -0.885356 0.773135 0.746408 8 6 0 0.050820 0.066520 1.641647 9 6 0 0.171749 -1.279561 1.631734 10 1 0 -0.290972 -3.147174 0.598473 11 1 0 -1.610260 -2.037973 -1.205511 12 1 0 0.575034 0.681751 2.374321 13 1 0 0.791145 -1.806005 2.357297 14 6 0 -2.432116 0.475376 -1.179153 15 1 0 -2.734546 1.512550 -1.185127 16 1 0 -2.917070 -0.109920 -1.947013 17 6 0 -1.153968 2.074408 0.944314 18 1 0 -0.688047 2.666797 1.718485 19 1 0 -1.849567 2.640905 0.341885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413792 0.000000 3 O 1.417286 2.605850 0.000000 4 C 3.277746 4.489318 2.752375 0.000000 5 C 3.296105 4.336171 2.496750 1.350459 0.000000 6 C 3.202303 3.789217 2.817394 2.475256 1.476574 7 C 2.897784 3.178778 3.198787 2.881391 2.527515 8 C 2.687072 3.254292 3.237287 2.438807 2.824583 9 C 2.976596 3.989342 3.123297 1.454332 2.432770 10 H 3.990060 5.312573 3.316281 1.087708 2.135211 11 H 3.988782 5.046381 2.879935 2.133441 1.090835 12 H 3.128505 3.363695 4.014204 3.442451 3.914386 13 H 3.584383 4.603073 3.846525 2.182323 3.391535 14 C 4.146403 4.489535 3.633400 3.674467 2.443151 15 H 4.636534 4.660461 4.361655 4.600486 3.454282 16 H 4.791845 5.259307 3.994325 4.039111 2.700814 17 C 3.697005 3.452102 4.230394 4.218744 3.782732 18 H 4.093692 3.641793 4.899064 4.876615 4.664289 19 H 4.375715 4.006949 4.743204 4.919025 4.224700 6 7 8 9 10 6 C 0.000000 7 C 1.487725 0.000000 8 C 2.524540 1.475528 0.000000 9 C 2.875155 2.472819 1.351538 0.000000 10 H 3.473933 3.967871 3.396006 2.183968 0.000000 11 H 2.191024 3.498257 3.910803 3.435215 2.495036 12 H 3.496764 2.188879 1.090927 2.135608 4.308627 13 H 3.963381 3.472403 2.136958 1.089604 2.462351 14 C 1.342968 2.487753 3.780085 4.214381 4.568075 15 H 2.140921 2.774359 4.223733 4.917026 5.555655 16 H 2.135915 3.487430 4.660255 4.869938 4.754029 17 C 2.488965 1.343365 2.443236 3.671401 5.303704 18 H 3.489232 2.137714 2.704306 4.039867 5.934168 19 H 2.774772 2.140539 3.453738 4.595594 5.999742 11 12 13 14 15 11 H 0.000000 12 H 4.998760 0.000000 13 H 4.302808 2.497184 0.000000 14 C 2.644440 4.659691 5.300999 0.000000 15 H 3.724332 4.930843 5.999340 1.080385 0.000000 16 H 2.444374 5.612082 5.929136 1.080445 1.801720 17 C 4.662791 2.640807 4.564821 2.949521 2.710798 18 H 5.615611 2.442520 4.754162 4.029939 3.735158 19 H 4.933923 3.721259 5.550699 2.709693 2.094788 16 17 18 19 16 H 0.000000 17 C 4.029837 0.000000 18 H 5.110242 1.080439 0.000000 19 H 3.734388 1.080600 1.801340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504865 1.0081041 0.8774781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6764156178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442200338370E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-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 16 0.003586128 0.001620622 -0.004179738 2 8 0.001321457 0.000862673 0.000492106 3 8 0.004447561 0.000379361 -0.003285907 4 6 -0.000706086 -0.000326363 0.000558514 5 6 -0.003129108 -0.000900449 0.002259720 6 6 -0.001691487 -0.000531878 0.001216158 7 6 -0.001474847 -0.000480562 0.001147664 8 6 -0.002319138 -0.000587055 0.001950535 9 6 -0.000305733 -0.000253321 0.000401746 10 1 -0.000004008 -0.000011502 0.000014281 11 1 -0.000442798 -0.000093333 0.000357501 12 1 -0.000290864 -0.000061756 0.000225246 13 1 0.000044354 -0.000009204 -0.000033663 14 6 0.000420662 0.000275319 -0.000279868 15 1 0.000196352 0.000034565 -0.000124832 16 1 0.000036647 0.000045714 -0.000040155 17 6 0.000154756 0.000003419 -0.000483423 18 1 0.000039756 0.000021598 -0.000076426 19 1 0.000116397 0.000012153 -0.000119458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447561 RMS 0.001340268 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464893 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96577 # 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 16 0 1.655724 0.159685 -0.525117 2 8 0 1.893980 1.550837 -0.596852 3 8 0 0.992474 -0.774741 -1.357284 4 6 0 -0.479715 -2.077106 0.604032 5 6 0 -1.226956 -1.480202 -0.348641 6 6 0 -1.549947 -0.040301 -0.308064 7 6 0 -0.892993 0.770347 0.752335 8 6 0 0.038778 0.063557 1.651634 9 6 0 0.170000 -1.280900 1.633994 10 1 0 -0.291549 -3.148502 0.599797 11 1 0 -1.638562 -2.045159 -1.186132 12 1 0 0.557871 0.678429 2.388242 13 1 0 0.793955 -1.807061 2.355770 14 6 0 -2.430219 0.476694 -1.180788 15 1 0 -2.723482 1.516439 -1.193095 16 1 0 -2.914897 -0.107411 -1.949698 17 6 0 -1.153254 2.074607 0.942008 18 1 0 -0.685467 2.668350 1.714014 19 1 0 -1.843251 2.642393 0.334328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413229 0.000000 3 O 1.416176 2.607544 0.000000 4 C 3.292160 4.498725 2.776734 0.000000 5 C 3.321178 4.357643 2.537894 1.349907 0.000000 6 C 3.219229 3.804701 2.846781 2.475053 1.476240 7 C 2.915605 3.193225 3.223782 2.881108 2.527578 8 C 2.713301 3.272531 3.265863 2.439005 2.826018 9 C 2.990723 3.995937 3.143310 1.454956 2.433526 10 H 4.000176 5.319050 3.333709 1.087802 2.134887 11 H 4.018781 5.075165 2.926706 2.132753 1.090866 12 H 3.156270 3.384829 4.040983 3.442814 3.916098 13 H 3.593084 4.604727 3.858998 2.182601 3.391866 14 C 4.150341 4.493714 3.648570 3.675859 2.443307 15 H 4.632971 4.655925 4.368614 4.601926 3.454352 16 H 4.794930 5.263581 4.007971 4.041206 2.701312 17 C 3.702667 3.453702 4.243781 4.219551 3.782575 18 H 4.097351 3.639022 4.909504 4.877884 4.664573 19 H 4.375535 4.003184 4.751809 4.919923 4.223986 6 7 8 9 10 6 C 0.000000 7 C 1.487677 0.000000 8 C 2.524926 1.475293 0.000000 9 C 2.875568 2.472831 1.350961 0.000000 10 H 3.474001 3.967666 3.395998 2.184154 0.000000 11 H 2.190505 3.498657 3.913192 3.436292 2.494264 12 H 3.497076 2.188527 1.090925 2.135019 4.308764 13 H 3.963752 3.472727 2.136659 1.089553 2.461955 14 C 1.343060 2.487219 3.780111 4.215836 4.570167 15 H 2.141005 2.773452 4.222964 4.918310 5.557916 16 H 2.136014 3.487053 4.660796 4.872014 4.757112 17 C 2.488551 1.343431 2.443119 3.672775 5.304763 18 H 3.488971 2.137828 2.704324 4.041634 5.935690 19 H 2.774084 2.140625 3.453653 4.597231 6.001059 11 12 13 14 15 11 H 0.000000 12 H 5.001840 0.000000 13 H 4.303360 2.496888 0.000000 14 C 2.643197 4.659116 5.302648 0.000000 15 H 3.723181 4.929048 6.001038 1.080382 0.000000 16 H 2.442730 5.612076 5.931396 1.080423 1.801660 17 C 4.662293 2.639860 4.567023 2.947920 2.708474 18 H 5.615728 2.441365 4.757084 4.028324 3.732517 19 H 4.932225 3.720364 5.553262 2.707464 2.091793 16 17 18 19 16 H 0.000000 17 C 4.028220 0.000000 18 H 5.108620 1.080439 0.000000 19 H 3.731839 1.080625 1.801297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474003 1.0001936 0.8721513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1981190201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 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) = -0.517340506292E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-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 16 0.003357234 0.001490345 -0.003840327 2 8 0.001222038 0.000785153 0.000443866 3 8 0.004138512 0.000380318 -0.003067560 4 6 -0.000752597 -0.000298714 0.000572248 5 6 -0.002811262 -0.000794618 0.002048908 6 6 -0.001557748 -0.000472760 0.001109047 7 6 -0.001356165 -0.000422389 0.001047019 8 6 -0.002056637 -0.000529571 0.001704528 9 6 -0.000363831 -0.000232222 0.000391695 10 1 -0.000020047 -0.000012369 0.000022298 11 1 -0.000390694 -0.000079429 0.000324772 12 1 -0.000255063 -0.000056779 0.000195367 13 1 0.000029755 -0.000007907 -0.000025607 14 6 0.000357157 0.000190865 -0.000228060 15 1 0.000172644 0.000022226 -0.000109404 16 1 0.000034127 0.000034689 -0.000034638 17 6 0.000115917 -0.000020823 -0.000388172 18 1 0.000036649 0.000016142 -0.000066373 19 1 0.000100011 0.000007842 -0.000099604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138512 RMS 0.001232028 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616400 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.27086 # 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 16 0 1.663018 0.162849 -0.533377 2 8 0 1.899269 1.554289 -0.594968 3 8 0 1.010404 -0.773035 -1.370594 4 6 0 -0.484280 -2.078940 0.607546 5 6 0 -1.242966 -1.484519 -0.336940 6 6 0 -1.558517 -0.043139 -0.301435 7 6 0 -0.900643 0.767641 0.758225 8 6 0 0.027115 0.060644 1.661163 9 6 0 0.167741 -1.282251 1.636413 10 1 0 -0.293312 -3.149918 0.601793 11 1 0 -1.666017 -2.052037 -1.166992 12 1 0 0.541482 0.675102 2.401412 13 1 0 0.795983 -1.808087 2.354626 14 6 0 -2.428527 0.477670 -1.182261 15 1 0 -2.712948 1.519774 -1.200762 16 1 0 -2.912775 -0.105398 -1.952202 17 6 0 -1.152720 2.074679 0.940032 18 1 0 -0.682922 2.669670 1.709854 19 1 0 -1.837410 2.643673 0.327465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412697 0.000000 3 O 1.415174 2.609236 0.000000 4 C 3.307296 4.508624 2.802232 0.000000 5 C 3.346215 4.378878 2.579210 1.349442 0.000000 6 C 3.236435 3.820238 2.876665 2.474816 1.475943 7 C 2.933661 3.207718 3.249254 2.880813 2.527607 8 C 2.739093 3.290298 3.294454 2.439150 2.827198 9 C 3.005355 4.002900 3.164091 1.455476 2.434158 10 H 4.011267 5.326275 3.352544 1.087886 2.134622 11 H 4.048414 5.103338 2.973302 2.132185 1.090887 12 H 3.183274 3.405121 4.067557 3.443092 3.917498 13 H 3.602347 4.606834 3.872282 2.182824 3.392129 14 C 4.154624 4.498203 3.664147 3.676923 2.443422 15 H 4.629872 4.651958 4.375975 4.603008 3.454390 16 H 4.798218 5.268055 4.021857 4.042866 2.701724 17 C 3.708694 3.455672 4.257649 4.220179 3.782419 18 H 4.101179 3.636480 4.920236 4.878917 4.664793 19 H 4.375904 4.000051 4.761024 4.920618 4.223360 6 7 8 9 10 6 C 0.000000 7 C 1.487630 0.000000 8 C 2.525231 1.475084 0.000000 9 C 2.875868 2.472794 1.350465 0.000000 10 H 3.473994 3.967440 3.395975 2.184305 0.000000 11 H 2.190072 3.498977 3.915173 3.437196 2.493644 12 H 3.497320 2.188230 1.090917 2.134510 4.308861 13 H 3.964010 3.472954 2.136400 1.089506 2.461605 14 C 1.343136 2.486765 3.780099 4.216971 4.571803 15 H 2.141074 2.772686 4.222276 4.919275 5.559663 16 H 2.136100 3.486731 4.661215 4.873676 4.759577 17 C 2.488186 1.343483 2.443026 3.673900 5.305601 18 H 3.488736 2.137923 2.704355 4.043105 5.936934 19 H 2.773492 2.140698 3.453584 4.598571 6.002099 11 12 13 14 15 11 H 0.000000 12 H 5.004383 0.000000 13 H 4.303806 2.496635 0.000000 14 C 2.642172 4.658610 5.303934 0.000000 15 H 3.722236 4.927519 6.002336 1.080379 0.000000 16 H 2.441386 5.612044 5.933195 1.080405 1.801604 17 C 4.661847 2.639085 4.568850 2.946566 2.706516 18 H 5.615802 2.440434 4.759537 4.026950 3.730274 19 H 4.930768 3.719632 5.555386 2.705598 2.089305 16 17 18 19 16 H 0.000000 17 C 4.026854 0.000000 18 H 5.107240 1.080439 0.000000 19 H 3.729703 1.080645 1.801254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444631 0.9921574 0.8667314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7187721693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000235 -0.000066 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 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) = -0.585948598115E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.78D-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 16 0.003147605 0.001363802 -0.003519866 2 8 0.001125994 0.000712335 0.000394273 3 8 0.003856086 0.000385428 -0.002865129 4 6 -0.000794783 -0.000276211 0.000587018 5 6 -0.002522171 -0.000698797 0.001849762 6 6 -0.001422679 -0.000418342 0.001002376 7 6 -0.001234804 -0.000369584 0.000944502 8 6 -0.001813763 -0.000472413 0.001481048 9 6 -0.000416965 -0.000215243 0.000387562 10 1 -0.000034424 -0.000013497 0.000030155 11 1 -0.000343486 -0.000067332 0.000292719 12 1 -0.000220937 -0.000051083 0.000167701 13 1 0.000016331 -0.000007327 -0.000017689 14 6 0.000289810 0.000118365 -0.000176575 15 1 0.000150040 0.000011913 -0.000094899 16 1 0.000029598 0.000024834 -0.000028288 17 6 0.000072638 -0.000042142 -0.000297605 18 1 0.000032077 0.000011009 -0.000055892 19 1 0.000083835 0.000004288 -0.000081172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856086 RMS 0.001131988 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57595 # 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 16 0 1.670522 0.166019 -0.541659 2 8 0 1.904604 1.557730 -0.593147 3 8 0 1.028705 -0.771157 -1.384232 4 6 0 -0.489539 -2.080800 0.611491 5 6 0 -1.258683 -1.488675 -0.325387 6 6 0 -1.567055 -0.045896 -0.294876 7 6 0 -0.908240 0.765029 0.764024 8 6 0 0.015875 0.057800 1.670209 9 6 0 0.164926 -1.283622 1.639039 10 1 0 -0.296348 -3.151449 0.604553 11 1 0 -1.692545 -2.058592 -1.148201 12 1 0 0.526005 0.671821 2.413729 13 1 0 0.797151 -1.809114 2.353935 14 6 0 -2.427103 0.478306 -1.183531 15 1 0 -2.703039 1.522561 -1.208064 16 1 0 -2.910849 -0.103895 -1.954420 17 6 0 -1.152427 2.074612 0.938429 18 1 0 -0.680539 2.670723 1.706103 19 1 0 -1.832156 2.644733 0.321375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412198 0.000000 3 O 1.414270 2.610887 0.000000 4 C 3.323223 4.519067 2.828982 0.000000 5 C 3.371206 4.399848 2.620712 1.349050 0.000000 6 C 3.253876 3.835752 2.907003 2.474545 1.475681 7 C 2.951886 3.222170 3.275153 2.880507 2.527609 8 C 2.764404 3.307547 3.323042 2.439249 2.828160 9 C 3.020550 4.010288 3.185735 1.455910 2.434683 10 H 4.023428 5.334326 3.372954 1.087962 2.134407 11 H 4.077622 5.130823 3.019668 2.131721 1.090900 12 H 3.209372 3.424422 4.093825 3.443300 3.918624 13 H 3.612256 4.609488 3.886498 2.183001 3.392329 14 C 4.159333 4.503043 3.680223 3.677674 2.443488 15 H 4.627346 4.648627 4.383844 4.603756 3.454392 16 H 4.801844 5.272822 4.036141 4.044107 2.702040 17 C 3.715161 3.458082 4.272059 4.220635 3.782266 18 H 4.105296 3.634318 4.931351 4.879716 4.664953 19 H 4.376940 3.997662 4.770946 4.921123 4.222823 6 7 8 9 10 6 C 0.000000 7 C 1.487584 0.000000 8 C 2.525466 1.474901 0.000000 9 C 2.876065 2.472712 1.350037 0.000000 10 H 3.473921 3.967196 3.395937 2.184426 0.000000 11 H 2.189715 3.499224 3.916790 3.437948 2.493160 12 H 3.497507 2.187984 1.090906 2.134076 4.308919 13 H 3.964165 3.473095 2.136175 1.089461 2.461288 14 C 1.343198 2.486388 3.780053 4.217809 4.573017 15 H 2.141128 2.772055 4.221667 4.919947 5.560945 16 H 2.136173 3.486461 4.661523 4.874946 4.761465 17 C 2.487873 1.343522 2.442941 3.674780 5.306228 18 H 3.488530 2.137997 2.704375 4.044274 5.937904 19 H 2.773000 2.140759 3.453519 4.599625 6.002885 11 12 13 14 15 11 H 0.000000 12 H 5.006442 0.000000 13 H 4.304158 2.496424 0.000000 14 C 2.641339 4.658173 5.304882 0.000000 15 H 3.721469 4.926242 6.003267 1.080375 0.000000 16 H 2.440306 5.611990 5.934556 1.080389 1.801553 17 C 4.661450 2.638459 4.570321 2.945455 2.704919 18 H 5.615836 2.439691 4.761532 4.025812 3.728424 19 H 4.929544 3.719039 5.557095 2.704091 2.087316 16 17 18 19 16 H 0.000000 17 C 4.025732 0.000000 18 H 5.106096 1.080440 0.000000 19 H 3.727973 1.080660 1.801213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416727 0.9839902 0.8612122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2380009245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 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) = -0.648561540351E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-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 16 0.002955511 0.001242700 -0.003222037 2 8 0.001034989 0.000644599 0.000345123 3 8 0.003595356 0.000392048 -0.002675213 4 6 -0.000829935 -0.000258383 0.000601548 5 6 -0.002258782 -0.000612117 0.001662598 6 6 -0.001289835 -0.000369076 0.000899257 7 6 -0.001115037 -0.000322781 0.000843947 8 6 -0.001591321 -0.000417199 0.001279761 9 6 -0.000463805 -0.000202509 0.000387896 10 1 -0.000046994 -0.000014779 0.000037586 11 1 -0.000300972 -0.000056864 0.000261702 12 1 -0.000189010 -0.000044992 0.000142476 13 1 0.000004211 -0.000007357 -0.000009990 14 6 0.000221567 0.000058532 -0.000127188 15 1 0.000128755 0.000003639 -0.000081339 16 1 0.000023811 0.000016426 -0.000021725 17 6 0.000026790 -0.000059799 -0.000214325 18 1 0.000026520 0.000006494 -0.000045588 19 1 0.000068180 0.000001420 -0.000064489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595356 RMS 0.001040080 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668013 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88102 # 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 16 0 1.678253 0.169183 -0.549954 2 8 0 1.909976 1.561152 -0.591410 3 8 0 1.047386 -0.769085 -1.398197 4 6 0 -0.495531 -2.082704 0.615901 5 6 0 -1.274078 -1.492668 -0.314026 6 6 0 -1.575506 -0.048564 -0.288433 7 6 0 -0.915729 0.762519 0.769683 8 6 0 0.005098 0.055042 1.678752 9 6 0 0.161522 -1.285026 1.641920 10 1 0 -0.300719 -3.153124 0.608153 11 1 0 -1.718064 -2.064806 -1.129874 12 1 0 0.511560 0.668636 2.425106 13 1 0 0.797387 -1.810175 2.353767 14 6 0 -2.426007 0.478616 -1.184559 15 1 0 -2.693845 1.524818 -1.214930 16 1 0 -2.909249 -0.102892 -1.956270 17 6 0 -1.152436 2.074398 0.937227 18 1 0 -0.678438 2.671494 1.702835 19 1 0 -1.827594 2.645560 0.316114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411734 0.000000 3 O 1.413455 2.612465 0.000000 4 C 3.339992 4.530094 2.857058 0.000000 5 C 3.396125 4.420515 2.662366 1.348718 0.000000 6 C 3.271506 3.851177 2.937736 2.474245 1.475449 7 C 2.970224 3.236511 3.301415 2.880193 2.527589 8 C 2.789194 3.324239 3.351592 2.439312 2.828933 9 C 3.036364 4.018157 3.208311 1.456270 2.435115 10 H 4.036739 5.343269 3.395066 1.088030 2.134234 11 H 4.106335 5.157538 3.065715 2.131346 1.090905 12 H 3.234441 3.442604 4.119684 3.443447 3.919513 13 H 3.622897 4.612784 3.901744 2.183138 3.392477 14 C 4.164543 4.508265 3.696871 3.678145 2.443507 15 H 4.625492 4.645995 4.392311 4.604209 3.454358 16 H 4.805925 5.277955 4.050953 4.044966 2.702263 17 C 3.722144 3.461001 4.287053 4.220933 3.782114 18 H 4.109819 3.632673 4.942920 4.880295 4.665058 19 H 4.378753 3.996120 4.781650 4.921457 4.222367 6 7 8 9 10 6 C 0.000000 7 C 1.487539 0.000000 8 C 2.525641 1.474739 0.000000 9 C 2.876172 2.472591 1.349669 0.000000 10 H 3.473793 3.966937 3.395885 2.184520 0.000000 11 H 2.189424 3.499404 3.918090 3.438567 2.492798 12 H 3.497644 2.187783 1.090892 2.133706 4.308940 13 H 3.964230 3.473161 2.135978 1.089419 2.460999 14 C 1.343247 2.486081 3.779979 4.218378 4.573860 15 H 2.141171 2.771549 4.221130 4.920359 5.561819 16 H 2.136235 3.486240 4.661732 4.875863 4.762836 17 C 2.487609 1.343550 2.442856 3.675433 5.306665 18 H 3.488352 2.138052 2.704372 4.045157 5.938617 19 H 2.772604 2.140809 3.453452 4.600418 6.003446 11 12 13 14 15 11 H 0.000000 12 H 5.008075 0.000000 13 H 4.304427 2.496256 0.000000 14 C 2.640676 4.657798 5.305524 0.000000 15 H 3.720859 4.925193 6.003873 1.080370 0.000000 16 H 2.439459 5.611919 5.935519 1.080375 1.801506 17 C 4.661100 2.637960 4.571466 2.944568 2.703657 18 H 5.615835 2.439100 4.763101 4.024892 3.726940 19 H 4.928532 3.718564 5.558429 2.702918 2.085797 16 17 18 19 16 H 0.000000 17 C 4.024836 0.000000 18 H 5.105172 1.080441 0.000000 19 H 3.726619 1.080669 1.801174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390242 0.9756935 0.8555899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7556658604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 0.000068 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) = -0.705708544274E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 16 0.002778955 0.001128342 -0.002948782 2 8 0.000950106 0.000581945 0.000297718 3 8 0.003351722 0.000398153 -0.002494775 4 6 -0.000855897 -0.000244358 0.000614125 5 6 -0.002018759 -0.000534013 0.001487767 6 6 -0.001161937 -0.000325054 0.000801879 7 6 -0.001000079 -0.000282053 0.000748225 8 6 -0.001389899 -0.000365242 0.001100402 9 6 -0.000503242 -0.000193419 0.000391072 10 1 -0.000057605 -0.000016046 0.000044298 11 1 -0.000262918 -0.000047915 0.000232032 12 1 -0.000159740 -0.000038831 0.000119837 13 1 -0.000006504 -0.000007845 -0.000002642 14 6 0.000155134 0.000011071 -0.000081353 15 1 0.000108975 -0.000002691 -0.000068793 16 1 0.000017415 0.000009553 -0.000015389 17 6 -0.000019515 -0.000073506 -0.000139997 18 1 0.000020422 0.000002747 -0.000035876 19 1 0.000053365 -0.000000837 -0.000049747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351722 RMS 0.000955976 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.18610 # 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 16 0 1.686223 0.172330 -0.558259 2 8 0 1.915378 1.564548 -0.589780 3 8 0 1.066434 -0.766808 -1.412465 4 6 0 -0.502272 -2.084666 0.620796 5 6 0 -1.289112 -1.496494 -0.302904 6 6 0 -1.583821 -0.051136 -0.282149 7 6 0 -0.923066 0.760116 0.775165 8 6 0 -0.005184 0.052382 1.686781 9 6 0 0.157503 -1.286478 1.645094 10 1 0 -0.306456 -3.154963 0.612646 11 1 0 -1.742495 -2.070668 -1.112126 12 1 0 0.498232 0.665588 2.435486 13 1 0 0.796639 -1.811302 2.354186 14 6 0 -2.425286 0.478621 -1.185315 15 1 0 -2.685446 1.526577 -1.221294 16 1 0 -2.908079 -0.102356 -1.957690 17 6 0 -1.152803 2.074036 0.936446 18 1 0 -0.676731 2.671984 1.700103 19 1 0 -1.823814 2.646146 0.311714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411304 0.000000 3 O 1.412723 2.613951 0.000000 4 C 3.357635 4.541728 2.886475 0.000000 5 C 3.420935 4.440837 2.704101 1.348438 0.000000 6 C 3.289281 3.866455 2.968779 2.473924 1.475243 7 C 2.988629 3.250684 3.327962 2.879875 2.527551 8 C 2.813441 3.340350 3.380054 2.439343 2.829547 9 C 3.052846 4.026553 3.231854 1.456570 2.435467 10 H 4.051255 5.353145 3.418945 1.088092 2.134096 11 H 4.134479 5.183404 3.111324 2.131048 1.090904 12 H 3.258394 3.459576 4.145037 3.443545 3.920201 13 H 3.634349 4.616804 3.918089 2.183241 3.392579 14 C 4.170315 4.513897 3.714135 3.678377 2.443485 15 H 4.624402 4.644118 4.401449 4.604413 3.454294 16 H 4.810559 5.283511 4.066389 4.045498 2.702405 17 C 3.729705 3.464488 4.302649 4.221093 3.781964 18 H 4.114854 3.631667 4.954997 4.880682 4.665111 19 H 4.381437 3.995511 4.793181 4.921645 4.221982 6 7 8 9 10 6 C 0.000000 7 C 1.487495 0.000000 8 C 2.525767 1.474598 0.000000 9 C 2.876203 2.472438 1.349351 0.000000 10 H 3.473623 3.966669 3.395819 2.184592 0.000000 11 H 2.189188 3.499524 3.919116 3.439071 2.492538 12 H 3.497739 2.187621 1.090875 2.133395 4.308929 13 H 3.964220 3.473166 2.135806 1.089379 2.460733 14 C 1.343285 2.485837 3.779883 4.218719 4.574389 15 H 2.141202 2.771154 4.220658 4.920550 5.562350 16 H 2.136286 3.486063 4.661858 4.876474 4.763768 17 C 2.487390 1.343568 2.442768 3.675885 5.306936 18 H 3.488198 2.138091 2.704343 4.045787 5.939105 19 H 2.772292 2.140851 3.453381 4.600984 6.003815 11 12 13 14 15 11 H 0.000000 12 H 5.009341 0.000000 13 H 4.304625 2.496124 0.000000 14 C 2.640158 4.657479 5.305905 0.000000 15 H 3.720382 4.924342 6.004199 1.080365 0.000000 16 H 2.438815 5.611835 5.936137 1.080364 1.801462 17 C 4.660789 2.637567 4.572325 2.943881 2.702693 18 H 5.615802 2.438637 4.764294 4.024168 3.725783 19 H 4.927704 3.718188 5.559435 2.702042 2.084696 16 17 18 19 16 H 0.000000 17 C 4.024140 0.000000 18 H 5.104442 1.080444 0.000000 19 H 3.725599 1.080675 1.801137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365109 0.9672751 0.8498643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2718890473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 0.000021 0.000065 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) = -0.757896387768E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-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=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002616019 0.001021584 -0.002700596 2 8 0.000871950 0.000524223 0.000252910 3 8 0.003121266 0.000402266 -0.002321504 4 6 -0.000871215 -0.000233026 0.000622996 5 6 -0.001800323 -0.000464096 0.001325647 6 6 -0.001041003 -0.000286180 0.000711692 7 6 -0.000892292 -0.000247090 0.000659375 8 6 -0.001209877 -0.000317575 0.000942641 9 6 -0.000534506 -0.000186940 0.000395473 10 1 -0.000066115 -0.000017107 0.000050019 11 1 -0.000229059 -0.000040340 0.000204016 12 1 -0.000133481 -0.000032909 0.000099842 13 1 -0.000015745 -0.000008622 0.000004191 14 6 0.000092813 -0.000024997 -0.000040222 15 1 0.000090850 -0.000007258 -0.000057339 16 1 0.000010966 0.000004161 -0.000009595 17 6 -0.000064155 -0.000083328 -0.000075504 18 1 0.000014184 -0.000000207 -0.000027037 19 1 0.000039722 -0.000002558 -0.000037007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121266 RMS 0.000879175 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349116 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49116 # 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 16 0 1.694443 0.175449 -0.566574 2 8 0 1.920807 1.567911 -0.588273 3 8 0 1.085806 -0.764321 -1.426995 4 6 0 -0.509752 -2.086697 0.626183 5 6 0 -1.303746 -1.500151 -0.292067 6 6 0 -1.591961 -0.053609 -0.276056 7 6 0 -0.930216 0.757820 0.780445 8 6 0 -0.014960 0.049828 1.694299 9 6 0 0.152863 -1.287990 1.648595 10 1 0 -0.313544 -3.156979 0.618053 11 1 0 -1.765770 -2.076166 -1.095060 12 1 0 0.486065 0.662707 2.444845 13 1 0 0.794876 -1.812521 2.355244 14 6 0 -2.424977 0.478353 -1.185778 15 1 0 -2.677901 1.527875 -1.227101 16 1 0 -2.907417 -0.102241 -1.958648 17 6 0 -1.153569 2.073529 0.936091 18 1 0 -0.675508 2.672203 1.697938 19 1 0 -1.820883 2.646489 0.308181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410908 0.000000 3 O 1.412067 2.615337 0.000000 4 C 3.376159 4.553973 2.917193 0.000000 5 C 3.445595 4.460771 2.745808 1.348201 0.000000 6 C 3.307162 3.881539 3.000034 2.473591 1.475061 7 C 3.007066 3.264654 3.354705 2.879559 2.527496 8 C 2.837144 3.355876 3.408372 2.439350 2.830027 9 C 3.070033 4.035514 3.256357 1.456817 2.435753 10 H 4.066993 5.363966 3.444591 1.088149 2.133987 11 H 4.161988 5.208357 3.156359 2.130814 1.090898 12 H 3.281196 3.475296 4.169801 3.443603 3.920723 13 H 3.646679 4.621616 3.935567 2.183318 3.392646 14 C 4.176695 4.519954 3.732026 3.678419 2.443430 15 H 4.624148 4.643039 4.411304 4.604417 3.454204 16 H 4.815818 5.289526 4.082503 4.045765 2.702481 17 C 3.737898 3.468591 4.318839 4.221140 3.781813 18 H 4.120493 3.631401 4.967608 4.880908 4.665119 19 H 4.385060 3.995898 4.805549 4.921711 4.221652 6 7 8 9 10 6 C 0.000000 7 C 1.487453 0.000000 8 C 2.525852 1.474475 0.000000 9 C 2.876176 2.472263 1.349077 0.000000 10 H 3.473425 3.966397 3.395742 2.184645 0.000000 11 H 2.188998 3.499592 3.919912 3.439479 2.492363 12 H 3.497800 2.187493 1.090856 2.133133 4.308891 13 H 3.964152 3.473123 2.135656 1.089342 2.460486 14 C 1.343314 2.485648 3.779770 4.218874 4.574668 15 H 2.141225 2.770853 4.220244 4.920564 5.562610 16 H 2.136330 3.485923 4.661915 4.876835 4.764346 17 C 2.487208 1.343579 2.442678 3.676172 5.307071 18 H 3.488064 2.138115 2.704291 4.046203 5.939405 19 H 2.772052 2.140886 3.453307 4.601360 6.004026 11 12 13 14 15 11 H 0.000000 12 H 5.010301 0.000000 13 H 4.304766 2.496026 0.000000 14 C 2.639763 4.657207 5.306071 0.000000 15 H 3.720017 4.923656 6.004300 1.080359 0.000000 16 H 2.438344 5.611739 5.936471 1.080355 1.801421 17 C 4.660508 2.637263 4.572944 2.943364 2.701985 18 H 5.615739 2.438277 4.765168 4.023610 3.724905 19 H 4.927027 3.717894 5.560165 2.701418 2.083955 16 17 18 19 16 H 0.000000 17 C 4.023614 0.000000 18 H 5.103879 1.080447 0.000000 19 H 3.724861 1.080677 1.801103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341248 0.9587488 0.8440388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7870322471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000336 -0.000117 0.000218 Rot= 1.000000 0.000065 0.000019 0.000063 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) = -0.805597826502E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002465055 0.000922981 -0.002476787 2 8 0.000800696 0.000471128 0.000211143 3 8 0.002900987 0.000403415 -0.002153985 4 6 -0.000875112 -0.000223226 0.000626565 5 6 -0.001602074 -0.000402056 0.001176634 6 6 -0.000928533 -0.000252143 0.000629496 7 6 -0.000793307 -0.000217323 0.000578707 8 6 -0.001051290 -0.000274946 0.000805920 9 6 -0.000557180 -0.000181867 0.000399637 10 1 -0.000072469 -0.000017799 0.000054521 11 1 -0.000199101 -0.000034004 0.000177941 12 1 -0.000110505 -0.000027490 0.000082498 13 1 -0.000023487 -0.000009508 0.000010357 14 6 0.000036458 -0.000051108 -0.000004512 15 1 0.000074513 -0.000010300 -0.000047052 16 1 0.000004884 0.000000111 -0.000004529 17 6 -0.000105212 -0.000089626 -0.000021087 18 1 0.000008148 -0.000002410 -0.000019222 19 1 0.000027528 -0.000003829 -0.000026245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900987 RMS 0.000809066 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082593 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79623 # 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 16 0 1.702918 0.178534 -0.574905 2 8 0 1.926262 1.571231 -0.586908 3 8 0 1.105442 -0.761629 -1.441729 4 6 0 -0.517932 -2.088800 0.632049 5 6 0 -1.317944 -1.503637 -0.281554 6 6 0 -1.599893 -0.055983 -0.270177 7 6 0 -0.937160 0.755627 0.785510 8 6 0 -0.024236 0.047383 1.701325 9 6 0 0.147607 -1.289574 1.652445 10 1 0 -0.321922 -3.159174 0.624357 11 1 0 -1.787840 -2.081299 -1.078762 12 1 0 0.475052 0.660013 2.453203 13 1 0 0.792088 -1.813855 2.356975 14 6 0 -2.425099 0.477844 -1.185936 15 1 0 -2.671249 1.528758 -1.232309 16 1 0 -2.907310 -0.102495 -1.959130 17 6 0 -1.154764 2.072884 0.936155 18 1 0 -0.674839 2.672171 1.696352 19 1 0 -1.818832 2.646593 0.305495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410543 0.000000 3 O 1.411477 2.616620 0.000000 4 C 3.395544 4.566812 2.949116 0.000000 5 C 3.470067 4.480282 2.787361 1.348000 0.000000 6 C 3.325119 3.896397 3.031387 2.473256 1.474900 7 C 3.025520 3.278402 3.381550 2.879247 2.527429 8 C 2.860330 3.370841 3.436490 2.439337 2.830398 9 C 3.087948 4.045061 3.281781 1.457022 2.435984 10 H 4.083933 5.375707 3.471931 1.088201 2.133902 11 H 4.188807 5.232346 3.200680 2.130633 1.090888 12 H 3.302865 3.489786 4.193919 3.443630 3.921111 13 H 3.659938 4.627268 3.954178 2.183373 3.392684 14 C 4.183715 4.526441 3.750526 3.678317 2.443352 15 H 4.624784 4.642785 4.421892 4.604274 3.454098 16 H 4.821748 5.296014 4.099309 4.045830 2.702507 17 C 3.746761 3.473342 4.335589 4.221096 3.781660 18 H 4.126810 3.631951 4.980756 4.881004 4.665090 19 H 4.389663 3.997314 4.818729 4.921679 4.221366 6 7 8 9 10 6 C 0.000000 7 C 1.487414 0.000000 8 C 2.525906 1.474367 0.000000 9 C 2.876105 2.472073 1.348841 0.000000 10 H 3.473212 3.966126 3.395657 2.184681 0.000000 11 H 2.188845 3.499617 3.920519 3.439808 2.492257 12 H 3.497834 2.187392 1.090836 2.132914 4.308833 13 H 3.964040 3.473044 2.135525 1.089306 2.460258 14 C 1.343336 2.485503 3.779645 4.218885 4.574759 15 H 2.141240 2.770631 4.219878 4.920443 5.562667 16 H 2.136367 3.485816 4.661921 4.877002 4.764654 17 C 2.487057 1.343582 2.442588 3.676326 5.307098 18 H 3.487948 2.138127 2.704223 4.046451 5.939555 19 H 2.771868 2.140915 3.453232 4.601584 6.004111 11 12 13 14 15 11 H 0.000000 12 H 5.011013 0.000000 13 H 4.304863 2.495955 0.000000 14 C 2.639470 4.656973 5.306072 0.000000 15 H 3.719745 4.923102 6.004226 1.080352 0.000000 16 H 2.438017 5.611637 5.936586 1.080347 1.801382 17 C 4.660249 2.637033 4.573369 2.942988 2.701488 18 H 5.615648 2.438002 4.765787 4.023191 3.724259 19 H 4.926469 3.717668 5.560672 2.701000 2.083510 16 17 18 19 16 H 0.000000 17 C 4.023228 0.000000 18 H 5.103454 1.080449 0.000000 19 H 3.724352 1.080676 1.801071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318567 0.9501322 0.8381202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3016327824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 0.000060 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) = -0.849243632643E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 16 0.002324711 0.000832742 -0.002275806 2 8 0.000736205 0.000422352 0.000172565 3 8 0.002688900 0.000401063 -0.001991703 4 6 -0.000867588 -0.000213915 0.000623732 5 6 -0.001422766 -0.000347565 0.001040941 6 6 -0.000825550 -0.000222529 0.000555655 7 6 -0.000704136 -0.000192064 0.000506967 8 6 -0.000913801 -0.000237765 0.000689390 9 6 -0.000571235 -0.000177092 0.000402354 10 1 -0.000076679 -0.000018012 0.000057652 11 1 -0.000172736 -0.000028740 0.000154051 12 1 -0.000090924 -0.000022761 0.000067733 13 1 -0.000029749 -0.000010350 0.000015722 14 6 -0.000012609 -0.000068873 0.000025384 15 1 0.000060033 -0.000012102 -0.000037971 16 1 -0.000000521 -0.000002794 -0.000000284 17 6 -0.000141134 -0.000092895 0.000023480 18 1 0.000002577 -0.000003970 -0.000012494 19 1 0.000017000 -0.000004729 -0.000017367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688900 RMS 0.000744999 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781814 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10130 # 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 16 0 1.711653 0.181577 -0.583260 2 8 0 1.931747 1.574501 -0.585700 3 8 0 1.125266 -0.758739 -1.456603 4 6 0 -0.526754 -2.090975 0.638367 5 6 0 -1.331678 -1.506956 -0.271395 6 6 0 -1.607600 -0.058259 -0.264522 7 6 0 -0.943893 0.753531 0.790361 8 6 0 -0.033043 0.045044 1.707899 9 6 0 0.141756 -1.291235 1.656657 10 1 0 -0.331488 -3.161539 0.631508 11 1 0 -1.808680 -2.086073 -1.063293 12 1 0 0.465131 0.657511 2.460620 13 1 0 0.788292 -1.815315 2.359398 14 6 0 -2.425657 0.477131 -1.185790 15 1 0 -2.665505 1.529276 -1.236899 16 1 0 -2.907772 -0.103058 -1.959146 17 6 0 -1.156402 2.072113 0.936624 18 1 0 -0.674769 2.671912 1.695339 19 1 0 -1.817661 2.646471 0.303613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410207 0.000000 3 O 1.410947 2.617803 0.000000 4 C 3.415747 4.580205 2.982100 0.000000 5 C 3.494319 4.499345 2.828626 1.347831 0.000000 6 C 3.343136 3.911014 3.062725 2.472928 1.474756 7 C 3.043993 3.291936 3.408406 2.878945 2.527351 8 C 2.883057 3.385297 3.464365 2.439309 2.830682 9 C 3.106602 4.055203 3.308055 1.457191 2.436171 10 H 4.102013 5.388312 3.500827 1.088248 2.133836 11 H 4.214903 5.255348 3.244156 2.130494 1.090876 12 H 3.323483 3.503127 4.217366 3.443634 3.921395 13 H 3.674154 4.633783 3.973886 2.183411 3.392703 14 C 4.191387 4.533353 3.769585 3.678118 2.443258 15 H 4.626343 4.643364 4.433196 4.604030 3.453982 16 H 4.828371 5.302971 4.116778 4.045755 2.702500 17 C 3.756317 3.478757 4.352846 4.220986 3.781503 18 H 4.133859 3.633369 4.994420 4.881003 4.665030 19 H 4.395259 3.999757 4.832663 4.921575 4.221110 6 7 8 9 10 6 C 0.000000 7 C 1.487376 0.000000 8 C 2.525935 1.474273 0.000000 9 C 2.876005 2.471876 1.348637 0.000000 10 H 3.472993 3.965861 3.395565 2.184703 0.000000 11 H 2.188721 3.499606 3.920976 3.440072 2.492203 12 H 3.497847 2.187312 1.090817 2.132730 4.308758 13 H 3.963900 3.472941 2.135410 1.089272 2.460047 14 C 1.343352 2.485396 3.779516 4.218795 4.574717 15 H 2.141249 2.770471 4.219554 4.920230 5.562582 16 H 2.136400 3.485735 4.661890 4.877029 4.764769 17 C 2.486929 1.343581 2.442501 3.676380 5.307042 18 H 3.487844 2.138129 2.704146 4.046572 5.939590 19 H 2.771726 2.140938 3.453159 4.601692 6.004099 11 12 13 14 15 11 H 0.000000 12 H 5.011529 0.000000 13 H 4.304926 2.495906 0.000000 14 C 2.639257 4.656769 5.305953 0.000000 15 H 3.719547 4.922651 6.004028 1.080346 0.000000 16 H 2.437807 5.611529 5.936542 1.080340 1.801346 17 C 4.660005 2.636860 4.573644 2.942723 2.701160 18 H 5.615534 2.437794 4.766207 4.022881 3.723797 19 H 4.926001 3.717496 5.561005 2.700743 2.083301 16 17 18 19 16 H 0.000000 17 C 4.022953 0.000000 18 H 5.103138 1.080452 0.000000 19 H 3.724020 1.080673 1.801041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296970 0.9414447 0.8321178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8163133880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 0.000014 0.000057 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) = -0.889218838699E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.98D-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=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-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 16 0.002193892 0.000750757 -0.002095530 2 8 0.000678110 0.000377611 0.000137104 3 8 0.002484010 0.000395070 -0.001834931 4 6 -0.000849275 -0.000204307 0.000613938 5 6 -0.001261258 -0.000300188 0.000918571 6 6 -0.000732591 -0.000196846 0.000490134 7 6 -0.000625251 -0.000170611 0.000444397 8 6 -0.000796598 -0.000206097 0.000591839 9 6 -0.000577029 -0.000171751 0.000402761 10 1 -0.000078841 -0.000017712 0.000059360 11 1 -0.000149632 -0.000024392 0.000132510 12 1 -0.000074716 -0.000018826 0.000055445 13 1 -0.000034600 -0.000011022 0.000020202 14 6 -0.000053654 -0.000079947 0.000049486 15 1 0.000047442 -0.000012941 -0.000030100 16 1 -0.000005052 -0.000004757 0.000003114 17 6 -0.000170858 -0.000093710 0.000058782 18 1 -0.000002347 -0.000004999 -0.000006847 19 1 0.000008248 -0.000005333 -0.000010235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484010 RMS 0.000686340 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.40637 # 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 16 0 1.720653 0.184572 -0.591652 2 8 0 1.937268 1.577713 -0.584666 3 8 0 1.145193 -0.755665 -1.471550 4 6 0 -0.536138 -2.093214 0.645090 5 6 0 -1.344932 -1.510111 -0.261609 6 6 0 -1.615075 -0.060442 -0.259092 7 6 0 -0.950429 0.751524 0.795012 8 6 0 -0.041435 0.042804 1.714077 9 6 0 0.135341 -1.292974 1.661230 10 1 0 -0.342102 -3.164052 0.639422 11 1 0 -1.828293 -2.090499 -1.048688 12 1 0 0.456190 0.655193 2.467195 13 1 0 0.783528 -1.816906 2.362510 14 6 0 -2.426640 0.476249 -1.185349 15 1 0 -2.660656 1.529476 -1.240867 16 1 0 -2.908790 -0.103875 -1.958723 17 6 0 -1.158477 2.071229 0.937472 18 1 0 -0.675315 2.671453 1.694879 19 1 0 -1.817331 2.646141 0.302468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409898 0.000000 3 O 1.410469 2.618893 0.000000 4 C 3.436706 4.594098 3.015970 0.000000 5 C 3.518337 4.517948 2.869472 1.347687 0.000000 6 C 3.361207 3.925390 3.093942 2.472613 1.474627 7 C 3.062507 3.305282 3.435194 2.878654 2.527266 8 C 2.905416 3.399329 3.491971 2.439269 2.830898 9 C 3.125994 4.065936 3.335089 1.457329 2.436323 10 H 4.121139 5.401690 3.531087 1.088290 2.133786 11 H 4.240266 5.277362 3.286673 2.130389 1.090863 12 H 3.343187 3.515465 4.240161 3.443620 3.921601 13 H 3.689335 4.641164 3.994628 2.183436 3.392707 14 C 4.199714 4.540676 3.789132 3.677859 2.443157 15 H 4.628836 4.644764 4.445175 4.603727 3.453863 16 H 4.835683 5.310372 4.134846 4.045590 2.702471 17 C 3.766575 3.484839 4.370540 4.220826 3.781343 18 H 4.141675 3.635682 5.008560 4.880931 4.664945 19 H 4.401830 4.003193 4.847265 4.921416 4.220874 6 7 8 9 10 6 C 0.000000 7 C 1.487340 0.000000 8 C 2.525946 1.474190 0.000000 9 C 2.875888 2.471680 1.348460 0.000000 10 H 3.472778 3.965603 3.395469 2.184715 0.000000 11 H 2.188620 3.499567 3.921316 3.440286 2.492187 12 H 3.497845 2.187248 1.090797 2.132575 4.308672 13 H 3.963743 3.472821 2.135310 1.089240 2.459853 14 C 1.343364 2.485319 3.779386 4.218639 4.574591 15 H 2.141252 2.770360 4.219267 4.919959 5.562408 16 H 2.136429 3.485677 4.661835 4.876962 4.764759 17 C 2.486819 1.343577 2.442418 3.676364 5.306926 18 H 3.487751 2.138125 2.704066 4.046601 5.939541 19 H 2.771614 2.140956 3.453088 4.601716 6.004014 11 12 13 14 15 11 H 0.000000 12 H 5.011898 0.000000 13 H 4.304966 2.495873 0.000000 14 C 2.639107 4.656588 5.305756 0.000000 15 H 3.719406 4.922279 6.003749 1.080340 0.000000 16 H 2.437686 5.611420 5.936392 1.080333 1.801311 17 C 4.659771 2.636733 4.573807 2.942545 2.700963 18 H 5.615400 2.437639 4.766479 4.022659 3.723480 19 H 4.925596 3.717367 5.561207 2.700609 2.083272 16 17 18 19 16 H 0.000000 17 C 4.022763 0.000000 18 H 5.102908 1.080454 0.000000 19 H 3.723823 1.080668 1.801014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276358 0.9327055 0.8260420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3316884747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925863245368E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-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=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002071679 0.000676678 -0.001933653 2 8 0.000625886 0.000336621 0.000104597 3 8 0.002286185 0.000385633 -0.001684449 4 6 -0.000821377 -0.000193935 0.000597266 5 6 -0.001116361 -0.000259375 0.000809194 6 6 -0.000649774 -0.000174593 0.000432634 7 6 -0.000556607 -0.000152292 0.000390824 8 6 -0.000698447 -0.000179670 0.000511752 9 6 -0.000575246 -0.000165342 0.000400377 10 1 -0.000079126 -0.000016939 0.000059683 11 1 -0.000129461 -0.000020812 0.000113379 12 1 -0.000061711 -0.000015689 0.000045478 13 1 -0.000038143 -0.000011451 0.000023765 14 6 -0.000086453 -0.000085847 0.000068097 15 1 0.000036691 -0.000013084 -0.000023390 16 1 -0.000008622 -0.000005981 0.000005700 17 6 -0.000193894 -0.000092609 0.000085653 18 1 -0.000006511 -0.000005616 -0.000002229 19 1 0.000001290 -0.000005696 -0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286185 RMS 0.000632521 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186554 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71145 # 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 16 0 1.729925 0.187517 -0.600094 2 8 0 1.942833 1.580862 -0.583822 3 8 0 1.165138 -0.752423 -1.486508 4 6 0 -0.545992 -2.095504 0.652164 5 6 0 -1.357698 -1.513110 -0.252204 6 6 0 -1.622325 -0.062539 -0.253878 7 6 0 -0.956790 0.749595 0.799488 8 6 0 -0.049485 0.040650 1.719932 9 6 0 0.128401 -1.294787 1.666160 10 1 0 -0.353596 -3.166685 0.647991 11 1 0 -1.846703 -2.094597 -1.034956 12 1 0 0.448074 0.653039 2.473065 13 1 0 0.777849 -1.818625 2.366294 14 6 0 -2.428027 0.475228 -1.184631 15 1 0 -2.656672 1.529406 -1.244230 16 1 0 -2.910325 -0.104892 -1.957906 17 6 0 -1.160975 2.070245 0.938670 18 1 0 -0.676474 2.670822 1.694944 19 1 0 -1.817775 2.645628 0.301977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409611 0.000000 3 O 1.410035 2.619899 0.000000 4 C 3.458343 4.608425 3.050533 0.000000 5 C 3.542114 4.536093 2.909785 1.347565 0.000000 6 C 3.379345 3.939540 3.124942 2.472317 1.474512 7 C 3.081104 3.318489 3.461851 2.878376 2.527176 8 C 2.927523 3.413044 3.519308 2.439222 2.831062 9 C 3.146111 4.077246 3.362781 1.457444 2.436447 10 H 4.141189 5.415731 3.562485 1.088329 2.133748 11 H 4.264905 5.298406 3.328140 2.130311 1.090850 12 H 3.362166 3.526999 4.262361 3.443594 3.921748 13 H 3.705471 4.649396 4.016324 2.183451 3.392703 14 C 4.208684 4.548386 3.809080 3.677572 2.443054 15 H 4.632257 4.646959 4.457765 4.603396 3.453745 16 H 4.843663 5.318178 4.153421 4.045376 2.702433 17 C 3.777534 3.491576 4.388592 4.220635 3.781179 18 H 4.150273 3.638896 5.023125 4.880808 4.664841 19 H 4.409333 4.007560 4.862427 4.921219 4.220650 6 7 8 9 10 6 C 0.000000 7 C 1.487306 0.000000 8 C 2.525945 1.474117 0.000000 9 C 2.875765 2.471488 1.348305 0.000000 10 H 3.472573 3.965354 3.395370 2.184717 0.000000 11 H 2.188536 3.499508 3.921566 3.440460 2.492198 12 H 3.497831 2.187196 1.090777 2.132443 4.308579 13 H 3.963581 3.472694 2.135221 1.089209 2.459675 14 C 1.343373 2.485265 3.779260 4.218446 4.574418 15 H 2.141252 2.770287 4.219013 4.919661 5.562187 16 H 2.136457 3.485637 4.661767 4.876839 4.764675 17 C 2.486722 1.343570 2.442342 3.676299 5.306768 18 H 3.487665 2.138115 2.703987 4.046568 5.939432 19 H 2.771524 2.140971 3.453021 4.601681 6.003875 11 12 13 14 15 11 H 0.000000 12 H 5.012157 0.000000 13 H 4.304990 2.495851 0.000000 14 C 2.639004 4.656427 5.305513 0.000000 15 H 3.719307 4.921966 6.003426 1.080334 0.000000 16 H 2.437632 5.611310 5.936178 1.080326 1.801278 17 C 4.659542 2.636642 4.573888 2.942432 2.700865 18 H 5.615249 2.437526 4.766645 4.022502 3.723273 19 H 4.925237 3.717271 5.561315 2.700563 2.083376 16 17 18 19 16 H 0.000000 17 C 4.022636 0.000000 18 H 5.102744 1.080456 0.000000 19 H 3.723720 1.080662 1.800989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256630 0.9239320 0.8199038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8482893686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959475528003E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.02D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001957274 0.000609993 -0.001787889 2 8 0.000578938 0.000299120 0.000074846 3 8 0.002095923 0.000373168 -0.001541317 4 6 -0.000785408 -0.000182621 0.000574348 5 6 -0.000986867 -0.000224450 0.000712176 6 6 -0.000576807 -0.000155292 0.000382667 7 6 -0.000497765 -0.000136539 0.000345750 8 6 -0.000617698 -0.000157957 0.000447322 9 6 -0.000566889 -0.000157727 0.000395106 10 1 -0.000077771 -0.000015795 0.000058744 11 1 -0.000111893 -0.000017866 0.000096614 12 1 -0.000051613 -0.000013278 0.000037651 13 1 -0.000040517 -0.000011606 0.000026435 14 6 -0.000111278 -0.000087909 0.000081756 15 1 0.000027681 -0.000012748 -0.000017759 16 1 -0.000011227 -0.000006650 0.000007541 17 6 -0.000210239 -0.000090054 0.000105086 18 1 -0.000009881 -0.000005919 0.000001444 19 1 -0.000003963 -0.000005871 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095923 RMS 0.000583062 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928628 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.01653 # 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 16 0 1.739474 0.190407 -0.608603 2 8 0 1.948454 1.583940 -0.583184 3 8 0 1.185015 -0.749028 -1.501421 4 6 0 -0.556219 -2.097830 0.659525 5 6 0 -1.369979 -1.515962 -0.243178 6 6 0 -1.629362 -0.064559 -0.248862 7 6 0 -0.963013 0.747731 0.803825 8 6 0 -0.057284 0.038570 1.725548 9 6 0 0.120979 -1.296666 1.671434 10 1 0 -0.365787 -3.169402 0.657092 11 1 0 -1.863950 -2.098391 -1.022085 12 1 0 0.440596 0.651023 2.478388 13 1 0 0.771322 -1.820460 2.370724 14 6 0 -2.429785 0.474099 -1.183656 15 1 0 -2.653502 1.529108 -1.247014 16 1 0 -2.912317 -0.106064 -1.956743 17 6 0 -1.163866 2.069178 0.940184 18 1 0 -0.678225 2.670046 1.695496 19 1 0 -1.818900 2.644960 0.302045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409345 0.000000 3 O 1.409641 2.620828 0.000000 4 C 3.480573 4.623110 3.085588 0.000000 5 C 3.565659 4.553789 2.949467 1.347460 0.000000 6 C 3.397570 3.953491 3.155650 2.472043 1.474409 7 C 3.099839 3.331618 3.488334 2.878111 2.527082 8 C 2.949517 3.426572 3.546399 2.439169 2.831187 9 C 3.166936 4.089115 3.391032 1.457539 2.436552 10 H 4.162022 5.430310 3.594772 1.088365 2.133718 11 H 4.288850 5.318517 3.368492 2.130252 1.090838 12 H 3.380646 3.537965 4.284062 3.443558 3.921852 13 H 3.722539 4.658450 4.038888 2.183460 3.392693 14 C 4.218280 4.556456 3.829333 3.677279 2.442954 15 H 4.636585 4.649911 4.470888 4.603061 3.453631 16 H 4.852272 5.326338 4.172392 4.045144 2.702392 17 C 3.789183 3.498949 4.406923 4.220422 3.781013 18 H 4.159658 3.643001 5.038056 4.880652 4.664723 19 H 4.417707 4.012774 4.878028 4.920997 4.220435 6 7 8 9 10 6 C 0.000000 7 C 1.487274 0.000000 8 C 2.525937 1.474052 0.000000 9 C 2.875642 2.471305 1.348170 0.000000 10 H 3.472381 3.965116 3.395270 2.184713 0.000000 11 H 2.188465 3.499435 3.921751 3.440603 2.492226 12 H 3.497810 2.187152 1.090757 2.132328 4.308482 13 H 3.963420 3.472563 2.135142 1.089179 2.459511 14 C 1.343379 2.485231 3.779142 4.218239 4.574225 15 H 2.141248 2.770242 4.218788 4.919358 5.561947 16 H 2.136482 3.485612 4.661695 4.876688 4.764556 17 C 2.486634 1.343562 2.442272 3.676202 5.306581 18 H 3.487585 2.138101 2.703911 4.046494 5.939281 19 H 2.771446 2.140982 3.452959 4.601606 6.003699 11 12 13 14 15 11 H 0.000000 12 H 5.012337 0.000000 13 H 4.305003 2.495836 0.000000 14 C 2.638934 4.656281 5.305251 0.000000 15 H 3.719238 4.921697 6.003087 1.080328 0.000000 16 H 2.437627 5.611203 5.935934 1.080320 1.801246 17 C 4.659318 2.636577 4.573913 2.942367 2.700838 18 H 5.615085 2.437445 4.766735 4.022395 3.723147 19 H 4.924909 3.717201 5.561354 2.700579 2.083571 16 17 18 19 16 H 0.000000 17 C 4.022555 0.000000 18 H 5.102628 1.080456 0.000000 19 H 3.723684 1.080655 1.800965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237682 0.9151392 0.8137138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3665245079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 0.000048 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) = -0.990319644927E-02 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.04D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001849932 0.000550063 -0.001656169 2 8 0.000536669 0.000264897 0.000047696 3 8 0.001914102 0.000358224 -0.001406646 4 6 -0.000743176 -0.000170457 0.000546220 5 6 -0.000871442 -0.000194674 0.000626605 6 6 -0.000513059 -0.000138499 0.000339589 7 6 -0.000447945 -0.000122883 0.000308415 8 6 -0.000552427 -0.000140252 0.000396581 9 6 -0.000553108 -0.000149033 0.000387187 10 1 -0.000075042 -0.000014412 0.000056729 11 1 -0.000096616 -0.000015434 0.000082086 12 1 -0.000044060 -0.000011473 0.000031750 13 1 -0.000041887 -0.000011499 0.000028293 14 6 -0.000128800 -0.000087240 0.000091152 15 1 0.000020255 -0.000012113 -0.000013095 16 1 -0.000012927 -0.000006913 0.000008729 17 6 -0.000220315 -0.000086423 0.000118162 18 1 -0.000012480 -0.000005992 0.000004279 19 1 -0.000007673 -0.000005886 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914102 RMS 0.000537576 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.32162 # 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 16 0 1.749308 0.193241 -0.617194 2 8 0 1.954140 1.586944 -0.582769 3 8 0 1.204749 -0.745495 -1.516249 4 6 0 -0.566717 -2.100173 0.667107 5 6 0 -1.381780 -1.518675 -0.234524 6 6 0 -1.636208 -0.066509 -0.244018 7 6 0 -0.969142 0.745923 0.808062 8 6 0 -0.064929 0.036547 1.731016 9 6 0 0.113116 -1.298602 1.677038 10 1 0 -0.378485 -3.172169 0.666590 11 1 0 -1.880082 -2.101904 -1.010050 12 1 0 0.433549 0.649112 2.483340 13 1 0 0.764015 -1.822398 2.375764 14 6 0 -2.431876 0.472884 -1.182448 15 1 0 -2.651090 1.528620 -1.249254 16 1 0 -2.914696 -0.107350 -1.955293 17 6 0 -1.167116 2.068045 0.941978 18 1 0 -0.680534 2.669150 1.696494 19 1 0 -1.820599 2.644169 0.302571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409095 0.000000 3 O 1.409280 2.621687 0.000000 4 C 3.503305 4.638075 3.120944 0.000000 5 C 3.588984 4.571051 2.988438 1.347371 0.000000 6 C 3.415911 3.967273 3.186006 2.471792 1.474317 7 C 3.118779 3.344743 3.514620 2.877860 2.526986 8 C 2.971548 3.440054 3.573290 2.439112 2.831282 9 C 3.188451 4.101521 3.419748 1.457618 2.436641 10 H 4.183490 5.445291 3.627694 1.088396 2.133695 11 H 4.312134 5.337736 3.407678 2.130209 1.090826 12 H 3.398876 3.548627 4.305391 3.443516 3.921926 13 H 3.740508 4.668290 4.062233 2.183463 3.392681 14 C 4.228476 4.564853 3.849794 3.676996 2.442860 15 H 4.641792 4.653573 4.484460 4.602737 3.453524 16 H 4.861460 5.334793 4.191636 4.044914 2.702353 17 C 3.801504 3.506929 4.425452 4.220198 3.780846 18 H 4.169821 3.647974 5.053297 4.880475 4.664595 19 H 4.426878 4.018732 4.893941 4.920761 4.220225 6 7 8 9 10 6 C 0.000000 7 C 1.487245 0.000000 8 C 2.525925 1.473994 0.000000 9 C 2.875525 2.471130 1.348049 0.000000 10 H 3.472204 3.964888 3.395170 2.184704 0.000000 11 H 2.188404 3.499352 3.921887 3.440723 2.492265 12 H 3.497784 2.187115 1.090737 2.132226 4.308384 13 H 3.963266 3.472434 2.135071 1.089151 2.459362 14 C 1.343384 2.485211 3.779034 4.218033 4.574032 15 H 2.141242 2.770219 4.218592 4.919065 5.561709 16 H 2.136506 3.485597 4.661625 4.876531 4.764426 17 C 2.486554 1.343552 2.442208 3.676087 5.306376 18 H 3.487510 2.138084 2.703841 4.046395 5.939103 19 H 2.771378 2.140990 3.452901 4.601506 6.003499 11 12 13 14 15 11 H 0.000000 12 H 5.012459 0.000000 13 H 4.305009 2.495825 0.000000 14 C 2.638888 4.656149 5.304989 0.000000 15 H 3.719190 4.921462 6.002751 1.080323 0.000000 16 H 2.437653 5.611100 5.935685 1.080313 1.801216 17 C 4.659099 2.636532 4.573900 2.942336 2.700861 18 H 5.614913 2.437388 4.766774 4.022324 3.723081 19 H 4.924604 3.717148 5.561347 2.700634 2.083824 16 17 18 19 16 H 0.000000 17 C 4.022506 0.000000 18 H 5.102547 1.080456 0.000000 19 H 3.723689 1.080648 1.800943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219409 0.9063395 0.8074818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8866701441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 0.000045 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) = -0.101863205492E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.06D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-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 16 0.001748925 0.000496272 -0.001536767 2 8 0.000498514 0.000233660 0.000023041 3 8 0.001741769 0.000341433 -0.001281353 4 6 -0.000696466 -0.000157678 0.000514193 5 6 -0.000768743 -0.000169333 0.000551410 6 6 -0.000457646 -0.000123794 0.000302668 7 6 -0.000406121 -0.000110940 0.000277904 8 6 -0.000500529 -0.000125790 0.000357479 9 6 -0.000535197 -0.000139586 0.000377085 10 1 -0.000071239 -0.000012924 0.000053867 11 1 -0.000083326 -0.000013420 0.000069582 12 1 -0.000038640 -0.000010134 0.000027535 13 1 -0.000042436 -0.000011172 0.000029448 14 6 -0.000139952 -0.000084713 0.000097021 15 1 0.000014218 -0.000011301 -0.000009266 16 1 -0.000013835 -0.000006903 0.000009370 17 6 -0.000224863 -0.000082005 0.000125992 18 1 -0.000014384 -0.000005900 0.000006401 19 1 -0.000010049 -0.000005775 0.000004388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748925 RMS 0.000495761 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519129 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.62671 # 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 16 0 1.759431 0.196015 -0.625883 2 8 0 1.959902 1.589868 -0.582593 3 8 0 1.224271 -0.741839 -1.530961 4 6 0 -0.577386 -2.102516 0.674844 5 6 0 -1.393110 -1.521258 -0.226231 6 6 0 -1.642885 -0.068397 -0.239321 7 6 0 -0.975223 0.744160 0.812246 8 6 0 -0.072525 0.034567 1.736433 9 6 0 0.104853 -1.300582 1.682958 10 1 0 -0.391500 -3.174949 0.676351 11 1 0 -1.895144 -2.105160 -0.998821 12 1 0 0.426717 0.647273 2.488105 13 1 0 0.755996 -1.824423 2.381381 14 6 0 -2.434259 0.471604 -1.181032 15 1 0 -2.649375 1.527974 -1.250984 16 1 0 -2.917382 -0.108718 -1.953612 17 6 0 -1.170685 2.066861 0.944016 18 1 0 -0.683359 2.668157 1.697898 19 1 0 -1.822755 2.643287 0.303453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408861 0.000000 3 O 1.408947 2.622483 0.000000 4 C 3.526450 4.653244 3.156420 0.000000 5 C 3.612100 4.587896 3.026632 1.347294 0.000000 6 C 3.434400 3.980924 3.215967 2.471564 1.474234 7 C 3.137995 3.357939 3.540704 2.877624 2.526892 8 C 2.993772 3.453636 3.600049 2.439053 2.831357 9 C 3.210635 4.114442 3.448850 1.457683 2.436717 10 H 4.205439 5.460542 3.661006 1.088425 2.133676 11 H 4.334791 5.356105 3.445660 2.130176 1.090815 12 H 3.417117 3.559260 4.326502 3.443469 3.921978 13 H 3.759347 4.678879 4.086281 2.183463 3.392669 14 C 4.239243 4.573543 3.870367 3.676730 2.442772 15 H 4.647843 4.657898 4.498397 4.602435 3.453424 16 H 4.871171 5.343481 4.211029 4.044699 2.702317 17 C 3.814477 3.515485 4.444111 4.219971 3.780680 18 H 4.180750 3.653789 5.068793 4.880286 4.664463 19 H 4.436763 4.025327 4.910043 4.920520 4.220023 6 7 8 9 10 6 C 0.000000 7 C 1.487217 0.000000 8 C 2.525912 1.473942 0.000000 9 C 2.875418 2.470967 1.347942 0.000000 10 H 3.472044 3.964671 3.395072 2.184691 0.000000 11 H 2.188351 3.499264 3.921988 3.440825 2.492308 12 H 3.497755 2.187082 1.090716 2.132135 4.308284 13 H 3.963122 3.472307 2.135005 1.089123 2.459226 14 C 1.343389 2.485202 3.778940 4.217840 4.573848 15 H 2.141234 2.770211 4.218421 4.918793 5.561484 16 H 2.136530 3.485592 4.661562 4.876380 4.764300 17 C 2.486480 1.343542 2.442150 3.675963 5.306161 18 H 3.487439 2.138066 2.703775 4.046282 5.938908 19 H 2.771314 2.140996 3.452847 4.601392 6.003283 11 12 13 14 15 11 H 0.000000 12 H 5.012542 0.000000 13 H 4.305012 2.495815 0.000000 14 C 2.638855 4.656029 5.304738 0.000000 15 H 3.719155 4.921256 6.002432 1.080318 0.000000 16 H 2.437699 5.611004 5.935445 1.080306 1.801187 17 C 4.658886 2.636500 4.573861 2.942328 2.700916 18 H 5.614737 2.437349 4.766777 4.022279 3.723055 19 H 4.924318 3.717109 5.561310 2.700711 2.084106 16 17 18 19 16 H 0.000000 17 C 4.022479 0.000000 18 H 5.102490 1.080454 0.000000 19 H 3.723718 1.080640 1.800921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201707 0.8975434 0.8012171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4088950672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 0.000042 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) = -0.104462839603E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 16 0.001653560 0.000447961 -0.001428248 2 8 0.000463968 0.000205216 0.000000830 3 8 0.001579919 0.000323391 -0.001166119 4 6 -0.000647037 -0.000144611 0.000479652 5 6 -0.000677375 -0.000147705 0.000485409 6 6 -0.000409543 -0.000110842 0.000271135 7 6 -0.000371151 -0.000100411 0.000253207 8 6 -0.000459834 -0.000113844 0.000327998 9 6 -0.000514445 -0.000129764 0.000365434 10 1 -0.000066654 -0.000011448 0.000050391 11 1 -0.000071744 -0.000011747 0.000058864 12 1 -0.000034947 -0.000009122 0.000024745 13 1 -0.000042348 -0.000010674 0.000030041 14 6 -0.000145827 -0.000080998 0.000100124 15 1 0.000009369 -0.000010398 -0.000006146 16 1 -0.000014092 -0.000006710 0.000009576 17 6 -0.000224804 -0.000077043 0.000129648 18 1 -0.000015687 -0.000005690 0.000007930 19 1 -0.000011330 -0.000005560 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653560 RMS 0.000457376 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361947 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93181 # 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 16 0 1.769847 0.198725 -0.634685 2 8 0 1.965749 1.592707 -0.582670 3 8 0 1.243522 -0.738075 -1.545539 4 6 0 -0.588133 -2.104840 0.682672 5 6 0 -1.403970 -1.523718 -0.218288 6 6 0 -1.649414 -0.070229 -0.234742 7 6 0 -0.981301 0.742434 0.816420 8 6 0 -0.080176 0.032616 1.741892 9 6 0 0.096225 -1.302596 1.689182 10 1 0 -0.404651 -3.177708 0.686246 11 1 0 -1.909174 -2.108180 -0.988371 12 1 0 0.419888 0.645474 2.492864 13 1 0 0.747322 -1.826515 2.387546 14 6 0 -2.436895 0.470276 -1.179428 15 1 0 -2.648300 1.527197 -1.252238 16 1 0 -2.920294 -0.110139 -1.951753 17 6 0 -1.174533 2.065642 0.946266 18 1 0 -0.686659 2.667092 1.699667 19 1 0 -1.825249 2.642344 0.304590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408641 0.000000 3 O 1.408641 2.623219 0.000000 4 C 3.549916 4.668539 3.191854 0.000000 5 C 3.635012 4.604334 3.063992 1.347228 0.000000 6 C 3.453062 3.994473 3.245502 2.471358 1.474159 7 C 3.157552 3.371279 3.566594 2.877402 2.526800 8 C 3.016337 3.467460 3.626754 2.438993 2.831416 9 C 3.233470 4.127858 3.478275 1.457739 2.436785 10 H 4.227718 5.475929 3.694475 1.088450 2.133659 11 H 4.356845 5.373657 3.482401 2.130152 1.090804 12 H 3.435627 3.570132 4.347560 3.443418 3.922014 13 H 3.779025 4.690184 4.110970 2.183460 3.392656 14 C 4.250548 4.582493 3.890966 3.676488 2.442691 15 H 4.654700 4.662839 4.512623 4.602159 3.453332 16 H 4.881341 5.352335 4.230446 4.044504 2.702286 17 C 3.828075 3.524583 4.462837 4.219747 3.780520 18 H 4.192428 3.660415 5.084499 4.880094 4.664330 19 H 4.447272 4.032449 4.926212 4.920281 4.219829 6 7 8 9 10 6 C 0.000000 7 C 1.487192 0.000000 8 C 2.525900 1.473895 0.000000 9 C 2.875320 2.470814 1.347845 0.000000 10 H 3.471899 3.964465 3.394975 2.184675 0.000000 11 H 2.188304 3.499174 3.922063 3.440912 2.492352 12 H 3.497724 2.187051 1.090695 2.132050 4.308185 13 H 3.962989 3.472186 2.134945 1.089097 2.459103 14 C 1.343392 2.485203 3.778860 4.217664 4.573679 15 H 2.141225 2.770215 4.218277 4.918547 5.561279 16 H 2.136552 3.485593 4.661509 4.876243 4.764188 17 C 2.486411 1.343532 2.442096 3.675837 5.305945 18 H 3.487372 2.138047 2.703714 4.046164 5.938707 19 H 2.771254 2.140999 3.452796 4.601273 6.003063 11 12 13 14 15 11 H 0.000000 12 H 5.012597 0.000000 13 H 4.305011 2.495804 0.000000 14 C 2.638831 4.655924 5.304507 0.000000 15 H 3.719127 4.921078 6.002139 1.080313 0.000000 16 H 2.437753 5.610917 5.935223 1.080298 1.801158 17 C 4.658681 2.636478 4.573806 2.942333 2.700988 18 H 5.614562 2.437324 4.766758 4.022252 3.723055 19 H 4.924050 3.717079 5.561253 2.700795 2.084389 16 17 18 19 16 H 0.000000 17 C 4.022464 0.000000 18 H 5.102451 1.080451 0.000000 19 H 3.723757 1.080632 1.800900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184464 0.8887603 0.7949289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9333021509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106850872987E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001563166 0.000404516 -0.001329479 2 8 0.000432600 0.000179355 -0.000018962 3 8 0.001429379 0.000304660 -0.001061270 4 6 -0.000596497 -0.000131589 0.000443938 5 6 -0.000595972 -0.000129159 0.000427420 6 6 -0.000367689 -0.000099362 0.000244213 7 6 -0.000341870 -0.000091045 0.000233330 8 6 -0.000428274 -0.000103780 0.000306231 9 6 -0.000492040 -0.000119933 0.000352904 10 1 -0.000061566 -0.000010073 0.000046531 11 1 -0.000061608 -0.000010347 0.000049678 12 1 -0.000032587 -0.000008327 0.000023105 13 1 -0.000041807 -0.000010065 0.000030212 14 6 -0.000147544 -0.000076579 0.000101154 15 1 0.000005498 -0.000009462 -0.000003608 16 1 -0.000013841 -0.000006409 0.000009459 17 6 -0.000221110 -0.000071732 0.000130114 18 1 -0.000016494 -0.000005398 0.000008981 19 1 -0.000011743 -0.000005272 0.000006046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563166 RMS 0.000422219 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231354 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23691 # 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 16 0 1.780550 0.201367 -0.643610 2 8 0 1.971689 1.595453 -0.583013 3 8 0 1.262450 -0.734218 -1.559976 4 6 0 -0.598867 -2.107129 0.690535 5 6 0 -1.414358 -1.526062 -0.210688 6 6 0 -1.655812 -0.072011 -0.230257 7 6 0 -0.987418 0.740739 0.820627 8 6 0 -0.087976 0.030683 1.747485 9 6 0 0.087258 -1.304631 1.695705 10 1 0 -0.417771 -3.180417 0.696156 11 1 0 -1.922192 -2.110982 -0.978676 12 1 0 0.412861 0.643688 2.497788 13 1 0 0.738041 -1.828659 2.394240 14 6 0 -2.439743 0.468915 -1.177655 15 1 0 -2.647816 1.526312 -1.253044 16 1 0 -2.923356 -0.111592 -1.949767 17 6 0 -1.178620 2.064404 0.948698 18 1 0 -0.690393 2.665974 1.701768 19 1 0 -1.827970 2.641371 0.305890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408433 0.000000 3 O 1.408357 2.623898 0.000000 4 C 3.573614 4.683887 3.227102 0.000000 5 C 3.657713 4.620367 3.100467 1.347170 0.000000 6 C 3.471912 4.007946 3.274587 2.471173 1.474091 7 C 3.177508 3.384827 3.592307 2.877194 2.526712 8 C 3.039384 3.481658 3.653494 2.438933 2.831463 9 C 3.256940 4.141753 3.507977 1.457785 2.436845 10 H 4.250182 5.491331 3.727890 1.088473 2.133645 11 H 4.378301 5.390409 3.517859 2.130133 1.090795 12 H 3.454650 3.581499 4.368738 3.443364 3.922039 13 H 3.799521 4.702176 4.136258 2.183456 3.392644 14 C 4.262353 4.591668 3.911513 3.676269 2.442615 15 H 4.662329 4.668356 4.527072 4.601910 3.453246 16 H 4.891903 5.361295 4.249773 4.044331 2.702258 17 C 3.842270 3.534190 4.481579 4.219532 3.780369 18 H 4.204836 3.667821 5.100379 4.879906 4.664201 19 H 4.458316 4.039988 4.942342 4.920051 4.219647 6 7 8 9 10 6 C 0.000000 7 C 1.487168 0.000000 8 C 2.525890 1.473853 0.000000 9 C 2.875234 2.470673 1.347757 0.000000 10 H 3.471768 3.964271 3.394881 2.184657 0.000000 11 H 2.188262 3.499086 3.922120 3.440989 2.492395 12 H 3.497694 2.187023 1.090674 2.131971 4.308086 13 H 3.962868 3.472070 2.134888 1.089071 2.458991 14 C 1.343396 2.485210 3.778796 4.217510 4.573528 15 H 2.141215 2.770227 4.218158 4.918331 5.561094 16 H 2.136574 3.485600 4.661469 4.876126 4.764090 17 C 2.486346 1.343522 2.442046 3.675712 5.305734 18 H 3.487308 2.138028 2.703656 4.046045 5.938507 19 H 2.771197 2.141001 3.452748 4.601153 6.002848 11 12 13 14 15 11 H 0.000000 12 H 5.012633 0.000000 13 H 4.305009 2.495789 0.000000 14 C 2.638810 4.655833 5.304299 0.000000 15 H 3.719101 4.920926 6.001877 1.080308 0.000000 16 H 2.437808 5.610841 5.935027 1.080290 1.801131 17 C 4.658488 2.636461 4.573742 2.942345 2.701064 18 H 5.614393 2.437306 4.766725 4.022235 3.723069 19 H 4.923804 3.717053 5.561186 2.700877 2.084653 16 17 18 19 16 H 0.000000 17 C 4.022457 0.000000 18 H 5.102421 1.080447 0.000000 19 H 3.723796 1.080624 1.800878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167575 0.8799993 0.7886266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4599756676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109046093370E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-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=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001477113 0.000365387 -0.001239551 2 8 0.000404044 0.000155881 -0.000036340 3 8 0.001290709 0.000285722 -0.000966797 4 6 -0.000546207 -0.000118892 0.000408227 5 6 -0.000523251 -0.000113166 0.000376352 6 6 -0.000331054 -0.000089099 0.000221160 7 6 -0.000317171 -0.000082647 0.000217324 8 6 -0.000403912 -0.000095091 0.000290457 9 6 -0.000469035 -0.000110399 0.000340101 10 1 -0.000056229 -0.000008852 0.000042498 11 1 -0.000052694 -0.000009164 0.000041790 12 1 -0.000031228 -0.000007668 0.000022351 13 1 -0.000040976 -0.000009393 0.000030086 14 6 -0.000146154 -0.000071812 0.000100721 15 1 0.000002402 -0.000008524 -0.000001530 16 1 -0.000013222 -0.000006046 0.000009114 17 6 -0.000214712 -0.000066243 0.000128266 18 1 -0.000016929 -0.000005056 0.000009670 19 1 -0.000011494 -0.000004939 0.000006103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477113 RMS 0.000390104 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54201 # 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 16 0 1.791529 0.203936 -0.652670 2 8 0 1.977725 1.598099 -0.583631 3 8 0 1.281016 -0.730280 -1.574272 4 6 0 -0.609509 -2.109368 0.698380 5 6 0 -1.424261 -1.528290 -0.203429 6 6 0 -1.662088 -0.073745 -0.225844 7 6 0 -0.993609 0.739070 0.824905 8 6 0 -0.096013 0.028758 1.753293 9 6 0 0.077974 -1.306675 1.702524 10 1 0 -0.430708 -3.183048 0.705975 11 1 0 -1.934200 -2.113577 -0.969728 12 1 0 0.405456 0.641892 2.503037 13 1 0 0.728184 -1.830840 2.401451 14 6 0 -2.442770 0.467531 -1.175728 15 1 0 -2.647881 1.525335 -1.253419 16 1 0 -2.926497 -0.113059 -1.947694 17 6 0 -1.182908 2.063162 0.951283 18 1 0 -0.694522 2.664822 1.704171 19 1 0 -1.830811 2.640395 0.307268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408236 0.000000 3 O 1.408095 2.624523 0.000000 4 C 3.597456 4.699217 3.262042 0.000000 5 C 3.680181 4.635987 3.136010 1.347119 0.000000 6 C 3.490954 4.021357 3.303204 2.471007 1.474031 7 C 3.197904 3.398636 3.617866 2.877002 2.526629 8 C 3.063031 3.496345 3.680357 2.438873 2.831502 9 C 3.281030 4.156113 3.537928 1.457825 2.436900 10 H 4.272694 5.506633 3.761063 1.088493 2.133632 11 H 4.399142 5.406364 3.551986 2.130119 1.090786 12 H 3.474405 3.593589 4.390206 3.443308 3.922055 13 H 3.820821 4.714837 4.162118 2.183450 3.392633 14 C 4.274618 4.601037 3.931942 3.676075 2.442545 15 H 4.670692 4.674414 4.541694 4.601689 3.453166 16 H 4.902789 5.370299 4.268907 4.044179 2.702231 17 C 3.857028 3.544269 4.500296 4.219330 3.780230 18 H 4.217951 3.675981 5.116410 4.879727 4.664081 19 H 4.469806 4.047842 4.958337 4.919836 4.219482 6 7 8 9 10 6 C 0.000000 7 C 1.487147 0.000000 8 C 2.525883 1.473814 0.000000 9 C 2.875159 2.470543 1.347676 0.000000 10 H 3.471650 3.964091 3.394790 2.184638 0.000000 11 H 2.188224 3.499002 3.922165 3.441056 2.492436 12 H 3.497666 2.186997 1.090651 2.131896 4.307989 13 H 3.962760 3.471960 2.134834 1.089046 2.458890 14 C 1.343399 2.485223 3.778750 4.217379 4.573393 15 H 2.141204 2.770245 4.218067 4.918147 5.560931 16 H 2.136595 3.485611 4.661443 4.876029 4.764006 17 C 2.486285 1.343512 2.441999 3.675593 5.305535 18 H 3.487247 2.138009 2.703601 4.045930 5.938315 19 H 2.771142 2.141002 3.452703 4.601039 6.002644 11 12 13 14 15 11 H 0.000000 12 H 5.012654 0.000000 13 H 4.305007 2.495771 0.000000 14 C 2.638787 4.655760 5.304118 0.000000 15 H 3.719073 4.920803 6.001650 1.080304 0.000000 16 H 2.437856 5.610781 5.934857 1.080281 1.801105 17 C 4.658312 2.636446 4.573675 2.942358 2.701133 18 H 5.614235 2.437291 4.766683 4.022223 3.723088 19 H 4.923582 3.717029 5.561115 2.700946 2.084876 16 17 18 19 16 H 0.000000 17 C 4.022450 0.000000 18 H 5.102396 1.080442 0.000000 19 H 3.723827 1.080616 1.800857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150931 0.8712701 0.7823203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9890241643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111066229319E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-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=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 16 0.001394798 0.000330076 -0.001157618 2 8 0.000378005 0.000134590 -0.000051363 3 8 0.001164191 0.000267006 -0.000882417 4 6 -0.000497282 -0.000106739 0.000373481 5 6 -0.000458066 -0.000099285 0.000331234 6 6 -0.000298730 -0.000079870 0.000201317 7 6 -0.000296049 -0.000075057 0.000204332 8 6 -0.000385040 -0.000087398 0.000279136 9 6 -0.000446278 -0.000101372 0.000327546 10 1 -0.000050839 -0.000007800 0.000038452 11 1 -0.000044799 -0.000008152 0.000034992 12 1 -0.000030592 -0.000007092 0.000022228 13 1 -0.000039991 -0.000008698 0.000029764 14 6 -0.000142588 -0.000066928 0.000099323 15 1 -0.000000079 -0.000007610 0.000000177 16 1 -0.000012357 -0.000005654 0.000008633 17 6 -0.000206454 -0.000060739 0.000124842 18 1 -0.000017078 -0.000004685 0.000010081 19 1 -0.000010771 -0.000004595 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394798 RMS 0.000360838 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003049439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84710 # 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 16 0 1.802766 0.206426 -0.661869 2 8 0 1.983860 1.600638 -0.584530 3 8 0 1.299190 -0.726276 -1.588436 4 6 0 -0.619985 -2.111543 0.706164 5 6 0 -1.433659 -1.530405 -0.196513 6 6 0 -1.668247 -0.075431 -0.221488 7 6 0 -0.999899 0.737428 0.829284 8 6 0 -0.104360 0.026838 1.759388 9 6 0 0.068388 -1.308720 1.709643 10 1 0 -0.443329 -3.185581 0.715612 11 1 0 -1.945184 -2.115975 -0.961525 12 1 0 0.397515 0.640068 2.508748 13 1 0 0.717773 -1.833043 2.409181 14 6 0 -2.445944 0.466134 -1.173657 15 1 0 -2.648466 1.524282 -1.253376 16 1 0 -2.929653 -0.114526 -1.945568 17 6 0 -1.187361 2.061929 0.954001 18 1 0 -0.699015 2.663654 1.706853 19 1 0 -1.833677 2.639439 0.308653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408050 0.000000 3 O 1.407852 2.625096 0.000000 4 C 3.621355 4.714465 3.296572 0.000000 5 C 3.702376 4.651174 3.170574 1.347075 0.000000 6 C 3.510173 4.034711 3.331340 2.470859 1.473976 7 C 3.218763 3.412744 3.643297 2.876826 2.526554 8 C 3.087373 3.511618 3.707433 2.438815 2.831534 9 C 3.305723 4.170926 3.568114 1.457859 2.436949 10 H 4.295126 5.521730 3.793836 1.088511 2.133620 11 H 4.419330 5.421506 3.584724 2.130108 1.090777 12 H 3.495081 3.606599 4.412123 3.443251 3.922064 13 H 3.842915 4.728155 4.188547 2.183444 3.392623 14 C 4.287297 4.610567 3.952203 3.675904 2.442478 15 H 4.679754 4.680986 4.556453 4.601495 3.453090 16 H 4.913928 5.379296 4.287761 4.044048 2.702204 17 C 3.872311 3.554787 4.518961 4.219147 3.780107 18 H 4.231752 3.684869 5.132580 4.879562 4.663972 19 H 4.481650 4.055918 4.974117 4.919644 4.219337 6 7 8 9 10 6 C 0.000000 7 C 1.487128 0.000000 8 C 2.525879 1.473778 0.000000 9 C 2.875095 2.470424 1.347602 0.000000 10 H 3.471544 3.963924 3.394702 2.184619 0.000000 11 H 2.188189 3.498924 3.922199 3.441116 2.492472 12 H 3.497642 2.186972 1.090629 2.131823 4.307893 13 H 3.962665 3.471858 2.134781 1.089022 2.458799 14 C 1.343403 2.485240 3.778723 4.217273 4.573274 15 H 2.141192 2.770268 4.218004 4.917996 5.560788 16 H 2.136616 3.485625 4.661433 4.875953 4.763934 17 C 2.486228 1.343502 2.441953 3.675483 5.305354 18 H 3.487190 2.137991 2.703548 4.045821 5.938138 19 H 2.771089 2.141002 3.452659 4.600933 6.002462 11 12 13 14 15 11 H 0.000000 12 H 5.012665 0.000000 13 H 4.305003 2.495747 0.000000 14 C 2.638759 4.655708 5.303965 0.000000 15 H 3.719040 4.920713 6.001460 1.080300 0.000000 16 H 2.437892 5.610739 5.934717 1.080272 1.801080 17 C 4.658156 2.636430 4.573608 2.942366 2.701186 18 H 5.614092 2.437276 4.766638 4.022212 3.723101 19 H 4.923388 3.717005 5.561044 2.700994 2.085040 16 17 18 19 16 H 0.000000 17 C 4.022442 0.000000 18 H 5.102373 1.080436 0.000000 19 H 3.723842 1.080609 1.800835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134434 0.8625835 0.7760207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5206111925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 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) = -0.112927962052E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-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=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-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 16 0.001315688 0.000298120 -0.001082919 2 8 0.000354226 0.000115328 -0.000064104 3 8 0.001049785 0.000248844 -0.000807581 4 6 -0.000450545 -0.000095261 0.000340413 5 6 -0.000399437 -0.000087165 0.000291242 6 6 -0.000269945 -0.000071540 0.000184108 7 6 -0.000277659 -0.000068154 0.000193641 8 6 -0.000370225 -0.000080448 0.000271006 9 6 -0.000424354 -0.000092974 0.000315549 10 1 -0.000045567 -0.000006915 0.000034534 11 1 -0.000037752 -0.000007265 0.000029120 12 1 -0.000030453 -0.000006579 0.000022505 13 1 -0.000038968 -0.000008007 0.000029325 14 6 -0.000137605 -0.000062090 0.000097339 15 1 -0.000002088 -0.000006733 0.000001596 16 1 -0.000011349 -0.000005251 0.000008086 17 6 -0.000197006 -0.000055335 0.000120415 18 1 -0.000017029 -0.000004303 0.000010283 19 1 -0.000009718 -0.000004271 0.000005441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315688 RMS 0.000334218 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.15220 # 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 16 0 1.814231 0.208831 -0.671210 2 8 0 1.990094 1.603059 -0.585711 3 8 0 1.316950 -0.722220 -1.602484 4 6 0 -0.630231 -2.113642 0.713851 5 6 0 -1.442524 -1.532405 -0.189947 6 6 0 -1.674285 -0.077068 -0.217176 7 6 0 -1.006307 0.735812 0.833790 8 6 0 -0.113079 0.024918 1.765830 9 6 0 0.058511 -1.310757 1.717068 10 1 0 -0.455519 -3.187998 0.724994 11 1 0 -1.955115 -2.118181 -0.954077 12 1 0 0.388907 0.638204 2.515037 13 1 0 0.706816 -1.835259 2.417436 14 6 0 -2.449238 0.464735 -1.171449 15 1 0 -2.649549 1.523166 -1.252920 16 1 0 -2.932773 -0.115981 -1.943416 17 6 0 -1.191947 2.060718 0.956830 18 1 0 -0.703843 2.662483 1.709797 19 1 0 -1.836486 2.638525 0.309984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407874 0.000000 3 O 1.407628 2.625618 0.000000 4 C 3.645226 4.729570 3.330612 0.000000 5 C 3.724241 4.665901 3.204116 1.347037 0.000000 6 C 3.529537 4.048001 3.358986 2.470728 1.473927 7 C 3.240087 3.427173 3.668625 2.876667 2.526487 8 C 3.112477 3.527550 3.734801 2.438759 2.831562 9 C 3.331001 4.186182 3.598537 1.457887 2.436994 10 H 4.317360 5.536533 3.826077 1.088526 2.133608 11 H 4.438803 5.435807 3.616013 2.130099 1.090769 12 H 3.516827 3.620688 4.434636 3.443192 3.922069 13 H 3.865800 4.742122 4.215552 2.183437 3.392614 14 C 4.300337 4.620232 3.972257 3.675755 2.442414 15 H 4.689477 4.688053 4.571331 4.601327 3.453019 16 H 4.925247 5.388235 4.306263 4.043936 2.702176 17 C 3.888073 3.565708 4.537554 4.218987 3.780003 18 H 4.246210 3.694460 5.148886 4.879416 4.663878 19 H 4.493761 4.064133 4.989619 4.919477 4.219218 6 7 8 9 10 6 C 0.000000 7 C 1.487110 0.000000 8 C 2.525881 1.473745 0.000000 9 C 2.875042 2.470316 1.347534 0.000000 10 H 3.471450 3.963773 3.394619 2.184599 0.000000 11 H 2.188157 3.498855 3.922227 3.441169 2.492504 12 H 3.497622 2.186948 1.090606 2.131751 4.307799 13 H 3.962582 3.471762 2.134731 1.088998 2.458717 14 C 1.343407 2.485260 3.778715 4.217192 4.573169 15 H 2.141181 2.770294 4.217971 4.917879 5.560664 16 H 2.136636 3.485641 4.661441 4.875901 4.763873 17 C 2.486175 1.343494 2.441909 3.675384 5.305195 18 H 3.487136 2.137973 2.703496 4.045722 5.937982 19 H 2.771038 2.141001 3.452616 4.600840 6.002306 11 12 13 14 15 11 H 0.000000 12 H 5.012669 0.000000 13 H 4.305000 2.495718 0.000000 14 C 2.638723 4.655678 5.303843 0.000000 15 H 3.718999 4.920658 6.001310 1.080296 0.000000 16 H 2.437911 5.610718 5.934607 1.080263 1.801056 17 C 4.658024 2.636410 4.573544 2.942366 2.701215 18 H 5.613969 2.437257 4.766591 4.022198 3.723104 19 H 4.923229 3.716977 5.560978 2.701014 2.085130 16 17 18 19 16 H 0.000000 17 C 4.022427 0.000000 18 H 5.102348 1.080428 0.000000 19 H 3.723837 1.080602 1.800813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117994 0.8539515 0.7697393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0549711459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114646841271E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-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=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 16 0.001239256 0.000269102 -0.001014668 2 8 0.000332506 0.000097928 -0.000074692 3 8 0.000947198 0.000231518 -0.000741565 4 6 -0.000406557 -0.000084535 0.000309510 5 6 -0.000346549 -0.000076533 0.000255708 6 6 -0.000244060 -0.000064003 0.000169052 7 6 -0.000261327 -0.000061842 0.000184665 8 6 -0.000358276 -0.000074067 0.000265000 9 6 -0.000403648 -0.000085263 0.000304278 10 1 -0.000040524 -0.000006165 0.000030835 11 1 -0.000031416 -0.000006461 0.000024046 12 1 -0.000030644 -0.000006126 0.000022983 13 1 -0.000037975 -0.000007337 0.000028803 14 6 -0.000131796 -0.000057397 0.000095037 15 1 -0.000003736 -0.000005911 0.000002790 16 1 -0.000010268 -0.000004844 0.000007522 17 6 -0.000186893 -0.000050143 0.000115413 18 1 -0.000016851 -0.000003928 0.000010336 19 1 -0.000008439 -0.000003993 0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239256 RMS 0.000310018 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003012241 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.45729 # 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 16 0 1.825885 0.211145 -0.680689 2 8 0 1.996426 1.605352 -0.587172 3 8 0 1.334289 -0.718126 -1.616437 4 6 0 -0.640193 -2.115657 0.721412 5 6 0 -1.450826 -1.534289 -0.183740 6 6 0 -1.680192 -0.078654 -0.212902 7 6 0 -1.012839 0.734226 0.838439 8 6 0 -0.122213 0.022999 1.772665 9 6 0 0.048350 -1.312777 1.724805 10 1 0 -0.467186 -3.190286 0.734062 11 1 0 -1.963954 -2.120197 -0.947398 12 1 0 0.379531 0.636293 2.521994 13 1 0 0.695314 -1.837477 2.426229 14 6 0 -2.452631 0.463339 -1.169110 15 1 0 -2.651117 1.521996 -1.252052 16 1 0 -2.935813 -0.117414 -1.941257 17 6 0 -1.196636 2.059540 0.959755 18 1 0 -0.708981 2.661322 1.712986 19 1 0 -1.839165 2.637670 0.311212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407708 0.000000 3 O 1.407422 2.626093 0.000000 4 C 3.668983 4.744477 3.364106 0.000000 5 C 3.745709 4.680134 3.236604 1.347003 0.000000 6 C 3.548997 4.061216 3.386138 2.470612 1.473883 7 C 3.261857 3.441933 3.693879 2.876524 2.526429 8 C 3.138380 3.544193 3.762536 2.438706 2.831586 9 C 3.356839 4.201870 3.629207 1.457911 2.437036 10 H 4.339289 5.550963 3.857685 1.088540 2.133597 11 H 4.457485 5.449229 3.645795 2.130092 1.090762 12 H 3.539755 3.635978 4.457872 3.443132 3.922070 13 H 3.889471 4.756738 4.243158 2.183430 3.392607 14 C 4.313682 4.630006 3.992082 3.675626 2.442352 15 H 4.699822 4.695601 4.586325 4.601184 3.452950 16 H 4.936673 5.397078 4.324364 4.043841 2.702144 17 C 3.904261 3.576998 4.556070 4.218851 3.779920 18 H 4.261289 3.704730 5.165334 4.879290 4.663803 19 H 4.506049 4.072411 5.004798 4.919341 4.219126 6 7 8 9 10 6 C 0.000000 7 C 1.487095 0.000000 8 C 2.525888 1.473715 0.000000 9 C 2.875000 2.470220 1.347471 0.000000 10 H 3.471366 3.963638 3.394541 2.184581 0.000000 11 H 2.188128 3.498795 3.922250 3.441216 2.492531 12 H 3.497608 2.186925 1.090583 2.131681 4.307707 13 H 3.962512 3.471674 2.134682 1.088976 2.458644 14 C 1.343411 2.485284 3.778728 4.217136 4.573077 15 H 2.141170 2.770323 4.217969 4.917798 5.560558 16 H 2.136655 3.485660 4.661467 4.875872 4.763820 17 C 2.486126 1.343487 2.441865 3.675297 5.305064 18 H 3.487085 2.137958 2.703443 4.045633 5.937851 19 H 2.770990 2.141001 3.452575 4.600759 6.002183 11 12 13 14 15 11 H 0.000000 12 H 5.012669 0.000000 13 H 4.304997 2.495682 0.000000 14 C 2.638678 4.655675 5.303751 0.000000 15 H 3.718949 4.920642 6.001201 1.080292 0.000000 16 H 2.437909 5.610721 5.934529 1.080254 1.801033 17 C 4.657919 2.636385 4.573484 2.942354 2.701214 18 H 5.613870 2.437231 4.766545 4.022179 3.723091 19 H 4.923106 3.716945 5.560919 2.701002 2.085135 16 17 18 19 16 H 0.000000 17 C 4.022404 0.000000 18 H 5.102318 1.080420 0.000000 19 H 3.723807 1.080595 1.800791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101537 0.8453869 0.7634883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5924054193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 0.000026 0.000023 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) = -0.116237156522E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 16 0.001165038 0.000242641 -0.000952065 2 8 0.000312674 0.000082273 -0.000083282 3 8 0.000855880 0.000215217 -0.000683521 4 6 -0.000365621 -0.000074560 0.000281025 5 6 -0.000298757 -0.000067167 0.000224100 6 6 -0.000220607 -0.000057186 0.000155772 7 6 -0.000246508 -0.000056051 0.000176924 8 6 -0.000348240 -0.000068148 0.000260265 9 6 -0.000384340 -0.000078257 0.000293746 10 1 -0.000035788 -0.000005517 0.000027416 11 1 -0.000025680 -0.000005703 0.000019682 12 1 -0.000031040 -0.000005742 0.000023497 13 1 -0.000037064 -0.000006698 0.000028215 14 6 -0.000125573 -0.000052911 0.000092583 15 1 -0.000005093 -0.000005159 0.000003794 16 1 -0.000009177 -0.000004441 0.000006984 17 6 -0.000176497 -0.000045238 0.000110138 18 1 -0.000016586 -0.000003571 0.000010268 19 1 -0.000007021 -0.000003783 0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165038 RMS 0.000287994 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068613 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 9.76238 # 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 16 0 1.837679 0.213364 -0.690298 2 8 0 2.002855 1.607509 -0.588906 3 8 0 1.351209 -0.714006 -1.630317 4 6 0 -0.649827 -2.117578 0.728827 5 6 0 -1.458534 -1.536053 -0.177902 6 6 0 -1.685956 -0.080186 -0.208663 7 6 0 -1.019496 0.732671 0.843241 8 6 0 -0.131794 0.021081 1.779927 9 6 0 0.037910 -1.314774 1.732863 10 1 0 -0.478257 -3.192434 0.742775 11 1 0 -1.971661 -2.122025 -0.941503 12 1 0 0.369311 0.634332 2.529686 13 1 0 0.683264 -1.839691 2.435573 14 6 0 -2.456102 0.461954 -1.166643 15 1 0 -2.653158 1.520781 -1.250770 16 1 0 -2.938738 -0.118819 -1.939103 17 6 0 -1.201399 2.058403 0.962763 18 1 0 -0.714404 2.660181 1.716411 19 1 0 -1.841654 2.636887 0.312299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407552 0.000000 3 O 1.407233 2.626521 0.000000 4 C 3.692546 4.759140 3.397017 0.000000 5 C 3.766700 4.693838 3.268015 1.346973 0.000000 6 C 3.568494 4.074337 3.412799 2.470510 1.473844 7 C 3.284033 3.457020 3.719087 2.876398 2.526380 8 C 3.165092 3.561579 3.790702 2.438654 2.831608 9 C 3.383206 4.217979 3.660145 1.457932 2.437074 10 H 4.360816 5.564956 3.888588 1.088553 2.133585 11 H 4.475290 5.461733 3.674023 2.130086 1.090756 12 H 3.563933 3.652554 4.481938 3.443072 3.922069 13 H 3.913921 4.771999 4.271391 2.183423 3.392602 14 C 4.327269 4.639867 4.011669 3.675516 2.442291 15 H 4.710742 4.703620 4.601444 4.601065 3.452884 16 H 4.948133 5.405792 4.342032 4.043761 2.702108 17 C 3.920813 3.588624 4.574508 4.218741 3.779861 18 H 4.276949 3.715656 5.181938 4.879188 4.663747 19 H 4.518425 4.080691 5.019623 4.919236 4.219065 6 7 8 9 10 6 C 0.000000 7 C 1.487081 0.000000 8 C 2.525900 1.473687 0.000000 9 C 2.874969 2.470134 1.347413 0.000000 10 H 3.471291 3.963519 3.394467 2.184563 0.000000 11 H 2.188102 3.498746 3.922270 3.441259 2.492553 12 H 3.497602 2.186904 1.090560 2.131611 4.307618 13 H 3.962455 3.471592 2.134634 1.088954 2.458580 14 C 1.343415 2.485309 3.778763 4.217107 4.572997 15 H 2.141159 2.770353 4.217998 4.917752 5.560469 16 H 2.136674 3.485681 4.661512 4.875867 4.763775 17 C 2.486080 1.343480 2.441821 3.675222 5.304962 18 H 3.487038 2.137944 2.703390 4.045555 5.937747 19 H 2.770944 2.141001 3.452534 4.600694 6.002095 11 12 13 14 15 11 H 0.000000 12 H 5.012665 0.000000 13 H 4.304995 2.495639 0.000000 14 C 2.638621 4.655698 5.303692 0.000000 15 H 3.718887 4.920667 6.001134 1.080288 0.000000 16 H 2.437884 5.610749 5.934483 1.080245 1.801012 17 C 4.657844 2.636353 4.573430 2.942328 2.701179 18 H 5.613796 2.437195 4.766500 4.022153 3.723059 19 H 4.923024 3.716907 5.560868 2.700953 2.085046 16 17 18 19 16 H 0.000000 17 C 4.022371 0.000000 18 H 5.102283 1.080411 0.000000 19 H 3.723751 1.080589 1.800768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085008 0.8369034 0.7572796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1332686003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000567 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117711810931E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-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 16 0.001092588 0.000218390 -0.000894296 2 8 0.000294586 0.000068243 -0.000090061 3 8 0.000775109 0.000200085 -0.000632525 4 6 -0.000327865 -0.000065313 0.000255058 5 6 -0.000255549 -0.000058904 0.000195988 6 6 -0.000199230 -0.000051037 0.000143954 7 6 -0.000232802 -0.000050729 0.000170054 8 6 -0.000339375 -0.000062637 0.000256144 9 6 -0.000366419 -0.000071930 0.000283818 10 1 -0.000031396 -0.000004932 0.000024309 11 1 -0.000020461 -0.000004951 0.000015968 12 1 -0.000031548 -0.000005437 0.000023917 13 1 -0.000036257 -0.000006091 0.000027554 14 6 -0.000119209 -0.000048665 0.000090061 15 1 -0.000006217 -0.000004497 0.000004648 16 1 -0.000008109 -0.000004037 0.000006494 17 6 -0.000166056 -0.000040665 0.000104778 18 1 -0.000016268 -0.000003237 0.000010105 19 1 -0.000005522 -0.000003657 0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092588 RMS 0.000267891 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184068 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06747 # 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 16 0 1.849559 0.215480 -0.700024 2 8 0 2.009378 1.609519 -0.590904 3 8 0 1.367725 -0.709871 -1.644154 4 6 0 -0.659098 -2.119401 0.736081 5 6 0 -1.465617 -1.537696 -0.172439 6 6 0 -1.691563 -0.081661 -0.204459 7 6 0 -1.026271 0.731151 0.848202 8 6 0 -0.141837 0.019168 1.787635 9 6 0 0.027197 -1.316742 1.741246 10 1 0 -0.488676 -3.194436 0.751105 11 1 0 -1.978199 -2.123666 -0.936401 12 1 0 0.358198 0.632322 2.538155 13 1 0 0.670663 -1.841895 2.445478 14 6 0 -2.459634 0.460584 -1.164050 15 1 0 -2.655666 1.519526 -1.249074 16 1 0 -2.941525 -0.120190 -1.936963 17 6 0 -1.206210 2.057315 0.965841 18 1 0 -0.720090 2.659070 1.720059 19 1 0 -1.843905 2.636185 0.313219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407406 0.000000 3 O 1.407061 2.626903 0.000000 4 C 3.715834 4.773520 3.429330 0.000000 5 C 3.787131 4.706981 3.298344 1.346946 0.000000 6 C 3.587955 4.087346 3.438984 2.470422 1.473809 7 C 3.306557 3.472424 3.744276 2.876288 2.526341 8 C 3.192592 3.579720 3.819352 2.438606 2.831627 9 C 3.410059 4.234497 3.691374 1.457949 2.437110 10 H 4.381854 5.578463 3.918744 1.088564 2.133574 11 H 4.492128 5.473282 3.700668 2.130081 1.090751 12 H 3.589389 3.670466 4.506920 3.443012 3.922066 13 H 3.939133 4.787905 4.300287 2.183417 3.392598 14 C 4.341030 4.649798 4.031023 3.675426 2.442229 15 H 4.722186 4.712104 4.616706 4.600969 3.452820 16 H 4.959554 5.414352 4.359254 4.043697 2.702068 17 C 3.937662 3.600553 4.592878 4.218658 3.779825 18 H 4.293137 3.727211 5.198717 4.879109 4.663711 19 H 4.530800 4.088921 5.034081 4.919165 4.219034 6 7 8 9 10 6 C 0.000000 7 C 1.487069 0.000000 8 C 2.525917 1.473662 0.000000 9 C 2.874948 2.470059 1.347360 0.000000 10 H 3.471226 3.963417 3.394399 2.184546 0.000000 11 H 2.188077 3.498708 3.922287 3.441298 2.492570 12 H 3.497603 2.186885 1.090538 2.131543 4.307531 13 H 3.962411 3.471519 2.134588 1.088934 2.458523 14 C 1.343420 2.485336 3.778820 4.217104 4.572928 15 H 2.141149 2.770385 4.218058 4.917742 5.560396 16 H 2.136693 3.485702 4.661577 4.875886 4.763735 17 C 2.486039 1.343475 2.441778 3.675160 5.304890 18 H 3.486995 2.137931 2.703336 4.045487 5.937673 19 H 2.770900 2.141001 3.452495 4.600643 6.002045 11 12 13 14 15 11 H 0.000000 12 H 5.012660 0.000000 13 H 4.304994 2.495590 0.000000 14 C 2.638551 4.655749 5.303665 0.000000 15 H 3.718814 4.920733 6.001111 1.080285 0.000000 16 H 2.437834 5.610804 5.934472 1.080236 1.800992 17 C 4.657799 2.636314 4.573381 2.942288 2.701109 18 H 5.613749 2.437149 4.766456 4.022118 3.723005 19 H 4.922984 3.716863 5.560826 2.700868 2.084861 16 17 18 19 16 H 0.000000 17 C 4.022327 0.000000 18 H 5.102241 1.080401 0.000000 19 H 3.723666 1.080584 1.800745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068375 0.8285141 0.7511250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6779425120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 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) = -0.119082232379E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-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=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.92D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001021547 0.000196037 -0.000840531 2 8 0.000278109 0.000055761 -0.000095224 3 8 0.000704009 0.000186179 -0.000587662 4 6 -0.000293255 -0.000056739 0.000231558 5 6 -0.000216528 -0.000051598 0.000171032 6 6 -0.000179649 -0.000045507 0.000133349 7 6 -0.000219908 -0.000045849 0.000163782 8 6 -0.000331111 -0.000057472 0.000252108 9 6 -0.000349773 -0.000066250 0.000274308 10 1 -0.000027366 -0.000004378 0.000021528 11 1 -0.000015695 -0.000004178 0.000012860 12 1 -0.000032105 -0.000005224 0.000024150 13 1 -0.000035553 -0.000005518 0.000026801 14 6 -0.000112877 -0.000044679 0.000087521 15 1 -0.000007140 -0.000003943 0.000005363 16 1 -0.000007086 -0.000003635 0.000006062 17 6 -0.000155719 -0.000036452 0.000099436 18 1 -0.000015915 -0.000002935 0.000009860 19 1 -0.000003985 -0.000003620 0.000003700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021547 RMS 0.000249453 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364860 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37256 # 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 16 0 1.861462 0.217492 -0.709849 2 8 0 2.015999 1.611376 -0.593157 3 8 0 1.383866 -0.705728 -1.657977 4 6 0 -0.667978 -2.121120 0.743166 5 6 0 -1.472055 -1.539215 -0.167355 6 6 0 -1.696997 -0.083077 -0.200291 7 6 0 -1.033155 0.729671 0.853320 8 6 0 -0.152348 0.017260 1.795796 9 6 0 0.016219 -1.318677 1.749953 10 1 0 -0.498405 -3.196288 0.759038 11 1 0 -1.983542 -2.125120 -0.932095 12 1 0 0.346168 0.630263 2.547419 13 1 0 0.657510 -1.844084 2.455947 14 6 0 -2.463214 0.459234 -1.161334 15 1 0 -2.658630 1.518238 -1.246966 16 1 0 -2.944153 -0.121522 -1.934840 17 6 0 -1.211043 2.056281 0.968980 18 1 0 -0.726014 2.657993 1.723918 19 1 0 -1.845877 2.635572 0.313953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407270 0.000000 3 O 1.406904 2.627243 0.000000 4 C 3.738773 4.787589 3.461052 0.000000 5 C 3.806922 4.719539 3.327602 1.346923 0.000000 6 C 3.607301 4.100225 3.464716 2.470346 1.473778 7 C 3.329359 3.488128 3.769479 2.876194 2.526312 8 C 3.220835 3.598614 3.848533 2.438559 2.831643 9 C 3.437349 4.251411 3.722923 1.457964 2.437143 10 H 4.402328 5.591447 3.948138 1.088574 2.133563 11 H 4.507913 5.483849 3.725723 2.130076 1.090748 12 H 3.616116 3.689734 4.532885 3.442953 3.922062 13 H 3.965081 4.804449 4.329875 2.183411 3.392596 14 C 4.354894 4.659786 4.050162 3.675353 2.442169 15 H 4.734096 4.721048 4.632141 4.600896 3.452758 16 H 4.970862 5.422744 4.376037 4.043647 2.702023 17 C 3.954731 3.612756 4.611198 4.218600 3.779812 18 H 4.309791 3.739369 5.215691 4.879053 4.663695 19 H 4.543088 4.097061 5.048171 4.919125 4.219034 6 7 8 9 10 6 C 0.000000 7 C 1.487058 0.000000 8 C 2.525939 1.473638 0.000000 9 C 2.874938 2.469993 1.347311 0.000000 10 H 3.471169 3.963331 3.394335 2.184530 0.000000 11 H 2.188055 3.498681 3.922302 3.441333 2.492582 12 H 3.497612 2.186867 1.090517 2.131475 4.307447 13 H 3.962379 3.471452 2.134543 1.088914 2.458474 14 C 1.343426 2.485364 3.778896 4.217126 4.572870 15 H 2.141139 2.770417 4.218149 4.917767 5.560340 16 H 2.136712 3.485725 4.661661 4.875929 4.763701 17 C 2.486000 1.343472 2.441734 3.675110 5.304848 18 H 3.486955 2.137921 2.703281 4.045429 5.937626 19 H 2.770860 2.141003 3.452456 4.600607 6.002031 11 12 13 14 15 11 H 0.000000 12 H 5.012654 0.000000 13 H 4.304993 2.495535 0.000000 14 C 2.638469 4.655827 5.303670 0.000000 15 H 3.718729 4.920841 6.001130 1.080282 0.000000 16 H 2.437760 5.610886 5.934493 1.080228 1.800974 17 C 4.657784 2.636267 4.573337 2.942232 2.701003 18 H 5.613729 2.437092 4.766414 4.022075 3.722929 19 H 4.922984 3.716813 5.560792 2.700745 2.084580 16 17 18 19 16 H 0.000000 17 C 4.022271 0.000000 18 H 5.102192 1.080390 0.000000 19 H 3.723554 1.080580 1.800721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051630 0.8202319 0.7450350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2268083296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120358344921E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 16 0.000951601 0.000175329 -0.000790012 2 8 0.000263125 0.000044737 -0.000098961 3 8 0.000641639 0.000173511 -0.000548019 4 6 -0.000261664 -0.000048783 0.000210400 5 6 -0.000181360 -0.000045135 0.000148937 6 6 -0.000161677 -0.000040565 0.000123750 7 6 -0.000207599 -0.000041365 0.000157890 8 6 -0.000323022 -0.000052629 0.000247785 9 6 -0.000334205 -0.000061173 0.000264983 10 1 -0.000023697 -0.000003829 0.000019066 11 1 -0.000011335 -0.000003362 0.000010325 12 1 -0.000032657 -0.000005109 0.000024131 13 1 -0.000034937 -0.000004974 0.000025934 14 6 -0.000106661 -0.000040960 0.000084960 15 1 -0.000007882 -0.000003511 0.000005957 16 1 -0.000006123 -0.000003231 0.000005692 17 6 -0.000145573 -0.000032614 0.000094168 18 1 -0.000015535 -0.000002664 0.000009536 19 1 -0.000002440 -0.000003675 0.000003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951601 RMS 0.000232437 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634410 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67764 # 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 16 0 1.873323 0.219396 -0.719751 2 8 0 2.022720 1.613073 -0.595652 3 8 0 1.399666 -0.701583 -1.671818 4 6 0 -0.676451 -2.122732 0.750078 5 6 0 -1.477831 -1.540609 -0.162649 6 6 0 -1.702245 -0.084431 -0.196160 7 6 0 -1.040133 0.728232 0.858590 8 6 0 -0.163322 0.015363 1.804405 9 6 0 0.004983 -1.320576 1.758983 10 1 0 -0.507423 -3.197986 0.766571 11 1 0 -1.987675 -2.126388 -0.928578 12 1 0 0.333213 0.628159 2.557479 13 1 0 0.643808 -1.846257 2.466977 14 6 0 -2.466829 0.457905 -1.158497 15 1 0 -2.662040 1.516919 -1.244450 16 1 0 -2.946611 -0.122815 -1.932736 17 6 0 -1.215874 2.055306 0.972169 18 1 0 -0.732151 2.656957 1.727978 19 1 0 -1.847538 2.635051 0.314491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407144 0.000000 3 O 1.406764 2.627539 0.000000 4 C 3.761292 4.801328 3.492207 0.000000 5 C 3.825993 4.731497 3.355823 1.346903 0.000000 6 C 3.626451 4.112965 3.490028 2.470281 1.473750 7 C 3.352358 3.504116 3.794728 2.876115 2.526292 8 C 3.249757 3.618250 3.878282 2.438516 2.831658 9 C 3.465016 4.268708 3.754822 1.457976 2.437174 10 H 4.422173 5.603888 3.976777 1.088583 2.133551 11 H 4.522568 5.493421 3.749207 2.130072 1.090745 12 H 3.644073 3.710354 4.559878 3.442894 3.922057 13 H 3.991725 4.821624 4.360186 2.183407 3.392596 14 C 4.368788 4.669824 4.069116 3.675296 2.442108 15 H 4.746409 4.730450 4.647780 4.600844 3.452698 16 H 4.981989 5.430962 4.392400 4.043611 2.701974 17 C 3.971939 3.625206 4.629487 4.218567 3.779820 18 H 4.326844 3.752102 5.232882 4.879018 4.663697 19 H 4.555201 4.105082 5.061906 4.919114 4.219062 6 7 8 9 10 6 C 0.000000 7 C 1.487048 0.000000 8 C 2.525966 1.473617 0.000000 9 C 2.874937 2.469937 1.347265 0.000000 10 H 3.471120 3.963261 3.394278 2.184516 0.000000 11 H 2.188034 3.498666 3.922316 3.441366 2.492589 12 H 3.497628 2.186851 1.090497 2.131408 4.307366 13 H 3.962360 3.471392 2.134500 1.088896 2.458432 14 C 1.343432 2.485393 3.778992 4.217172 4.572822 15 H 2.141131 2.770449 4.218268 4.917825 5.560298 16 H 2.136730 3.485749 4.661762 4.875995 4.763673 17 C 2.485966 1.343469 2.441690 3.675071 5.304833 18 H 3.486918 2.137912 2.703225 4.045380 5.937606 19 H 2.770823 2.141006 3.452419 4.600585 6.002051 11 12 13 14 15 11 H 0.000000 12 H 5.012648 0.000000 13 H 4.304994 2.495474 0.000000 14 C 2.638375 4.655931 5.303705 0.000000 15 H 3.718633 4.920986 6.001190 1.080280 0.000000 16 H 2.437662 5.610993 5.934547 1.080219 1.800957 17 C 4.657798 2.636215 4.573299 2.942161 2.700862 18 H 5.613735 2.437026 4.766374 4.022023 3.722833 19 H 4.923024 3.716758 5.560767 2.700588 2.084210 16 17 18 19 16 H 0.000000 17 C 4.022205 0.000000 18 H 5.102136 1.080379 0.000000 19 H 3.723415 1.080576 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034787 0.8120680 0.7390190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7802196780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121548610467E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000882509 0.000156011 -0.000742097 2 8 0.000249525 0.000035108 -0.000101450 3 8 0.000587048 0.000162072 -0.000512717 4 6 -0.000232908 -0.000041383 0.000191401 5 6 -0.000149772 -0.000039413 0.000129452 6 6 -0.000145157 -0.000036166 0.000115006 7 6 -0.000195718 -0.000037255 0.000152202 8 6 -0.000314785 -0.000048084 0.000242909 9 6 -0.000319495 -0.000056653 0.000255615 10 1 -0.000020368 -0.000003265 0.000016906 11 1 -0.000007346 -0.000002486 0.000008327 12 1 -0.000033165 -0.000005090 0.000023819 13 1 -0.000034392 -0.000004457 0.000024935 14 6 -0.000100598 -0.000037513 0.000082361 15 1 -0.000008460 -0.000003208 0.000006439 16 1 -0.000005227 -0.000002830 0.000005385 17 6 -0.000135645 -0.000029142 0.000088978 18 1 -0.000015132 -0.000002429 0.000009144 19 1 -0.000000913 -0.000003817 0.000003384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882509 RMS 0.000216618 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031898 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98273 # 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 16 0 1.885074 0.221191 -0.729706 2 8 0 2.029551 1.614606 -0.598378 3 8 0 1.415174 -0.697440 -1.685710 4 6 0 -0.684506 -2.124237 0.756817 5 6 0 -1.482938 -1.541879 -0.158314 6 6 0 -1.707297 -0.085724 -0.192068 7 6 0 -1.047189 0.726838 0.864005 8 6 0 -0.174747 0.013478 1.813452 9 6 0 -0.006500 -1.322437 1.768325 10 1 0 -0.515719 -3.199532 0.773709 11 1 0 -1.990595 -2.127473 -0.925834 12 1 0 0.319342 0.626013 2.568318 13 1 0 0.629566 -1.848410 2.478557 14 6 0 -2.470468 0.456600 -1.155542 15 1 0 -2.665881 1.515571 -1.241536 16 1 0 -2.948892 -0.124068 -1.930650 17 6 0 -1.220680 2.054391 0.975399 18 1 0 -0.738475 2.655964 1.732223 19 1 0 -1.848862 2.634624 0.314827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407027 0.000000 3 O 1.406639 2.627795 0.000000 4 C 3.783323 4.814729 3.522833 0.000000 5 C 3.844270 4.742851 3.383056 1.346885 0.000000 6 C 3.645323 4.125559 3.514966 2.470227 1.473725 7 C 3.375465 3.520373 3.820058 2.876049 2.526280 8 C 3.279278 3.638608 3.908630 2.438475 2.831671 9 C 3.492993 4.286375 3.787102 1.457986 2.437204 10 H 4.441330 5.615776 4.004692 1.088592 2.133540 11 H 4.536022 5.501995 3.771162 2.130068 1.090744 12 H 3.673194 3.732304 4.587933 3.442836 3.922052 13 H 4.019017 4.839418 4.391245 2.183405 3.392598 14 C 4.382637 4.679913 4.087921 3.675255 2.442048 15 H 4.759053 4.740310 4.663659 4.600812 3.452641 16 H 4.992865 5.439010 4.408381 4.043588 2.701922 17 C 3.989200 3.637883 4.647774 4.218554 3.779847 18 H 4.344218 3.765382 5.250314 4.879002 4.663716 19 H 4.567054 4.112963 5.075305 4.919130 4.219116 6 7 8 9 10 6 C 0.000000 7 C 1.487040 0.000000 8 C 2.525998 1.473597 0.000000 9 C 2.874945 2.469890 1.347224 0.000000 10 H 3.471079 3.963205 3.394225 2.184502 0.000000 11 H 2.188015 3.498661 3.922329 3.441396 2.492592 12 H 3.497652 2.186837 1.090479 2.131342 4.307289 13 H 3.962352 3.471338 2.134458 1.088879 2.458397 14 C 1.343438 2.485422 3.779103 4.217239 4.572784 15 H 2.141124 2.770482 4.218411 4.917913 5.560271 16 H 2.136749 3.485773 4.661878 4.876082 4.763651 17 C 2.485934 1.343468 2.441646 3.675042 5.304843 18 H 3.486885 2.137905 2.703169 4.045339 5.937610 19 H 2.770789 2.141010 3.452383 4.600574 6.002101 11 12 13 14 15 11 H 0.000000 12 H 5.012643 0.000000 13 H 4.304996 2.495408 0.000000 14 C 2.638272 4.656058 5.303768 0.000000 15 H 3.718528 4.921165 6.001286 1.080279 0.000000 16 H 2.437544 5.611122 5.934629 1.080212 1.800942 17 C 4.657837 2.636157 4.573265 2.942077 2.700692 18 H 5.613764 2.436952 4.766334 4.021964 3.722719 19 H 4.923098 3.716699 5.560749 2.700401 2.083762 16 17 18 19 16 H 0.000000 17 C 4.022130 0.000000 18 H 5.102075 1.080368 0.000000 19 H 3.723253 1.080573 1.800674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017883 0.8040325 0.7330847 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3384849777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122660139084E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.33D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 16 0.000814188 0.000137879 -0.000696226 2 8 0.000237182 0.000026818 -0.000102863 3 8 0.000539269 0.000151808 -0.000480978 4 6 -0.000206761 -0.000034494 0.000174342 5 6 -0.000121514 -0.000034348 0.000112346 6 6 -0.000129963 -0.000032275 0.000106962 7 6 -0.000184160 -0.000033494 0.000146619 8 6 -0.000306182 -0.000043808 0.000237291 9 6 -0.000305434 -0.000052641 0.000246035 10 1 -0.000017366 -0.000002677 0.000015028 11 1 -0.000003708 -0.000001549 0.000006832 12 1 -0.000033602 -0.000005167 0.000023205 13 1 -0.000033887 -0.000003961 0.000023786 14 6 -0.000094700 -0.000034330 0.000079713 15 1 -0.000008887 -0.000003041 0.000006818 16 1 -0.000004401 -0.000002431 0.000005134 17 6 -0.000125951 -0.000026024 0.000083865 18 1 -0.000014703 -0.000002225 0.000008684 19 1 0.000000580 -0.000004040 0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814188 RMS 0.000201807 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004659479 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28782 # 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 16 0 1.896646 0.222876 -0.739685 2 8 0 2.036503 1.615973 -0.601325 3 8 0 1.430440 -0.693297 -1.699687 4 6 0 -0.692140 -2.125635 0.763388 5 6 0 -1.487376 -1.543025 -0.154339 6 6 0 -1.712144 -0.086954 -0.188016 7 6 0 -1.054307 0.725489 0.869555 8 6 0 -0.186605 0.011607 1.822918 9 6 0 -0.018218 -1.324258 1.777969 10 1 0 -0.523293 -3.200926 0.780464 11 1 0 -1.992312 -2.128378 -0.923834 12 1 0 0.304576 0.623829 2.579907 13 1 0 0.614796 -1.850543 2.490668 14 6 0 -2.474122 0.455315 -1.152474 15 1 0 -2.670138 1.514193 -1.238236 16 1 0 -2.950993 -0.125284 -1.928579 17 6 0 -1.225441 2.053538 0.978663 18 1 0 -0.744957 2.655018 1.736639 19 1 0 -1.849829 2.634289 0.314960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406920 0.000000 3 O 1.406529 2.628010 0.000000 4 C 3.804805 4.827791 3.552981 0.000000 5 C 3.861689 4.753608 3.409368 1.346869 0.000000 6 C 3.663837 4.138012 3.539581 2.470182 1.473703 7 C 3.398588 3.536886 3.845507 2.875994 2.526275 8 C 3.309305 3.659666 3.939603 2.438436 2.831683 9 C 3.521208 4.304402 3.819792 1.457995 2.437231 10 H 4.459751 5.627114 4.031926 1.088601 2.133529 11 H 4.548220 5.509586 3.791654 2.130065 1.090744 12 H 3.703396 3.755551 4.617068 3.442780 3.922047 13 H 4.046899 4.857820 4.423073 2.183403 3.392603 14 C 4.396366 4.690057 4.106623 3.675227 2.441989 15 H 4.771957 4.750631 4.679817 4.600797 3.452586 16 H 5.003427 5.446898 4.424023 4.043576 2.701869 17 C 4.006428 3.650768 4.666086 4.218559 3.779890 18 H 4.361830 3.779182 5.268007 4.879000 4.663748 19 H 4.578566 4.120695 5.088398 4.919167 4.219191 6 7 8 9 10 6 C 0.000000 7 C 1.487034 0.000000 8 C 2.526032 1.473579 0.000000 9 C 2.874961 2.469850 1.347186 0.000000 10 H 3.471044 3.963161 3.394177 2.184491 0.000000 11 H 2.187998 3.498665 3.922341 3.441424 2.492591 12 H 3.497681 2.186825 1.090462 2.131277 4.307216 13 H 3.962354 3.471290 2.134417 1.088863 2.458369 14 C 1.343445 2.485451 3.779228 4.217326 4.572755 15 H 2.141118 2.770514 4.218574 4.918026 5.560256 16 H 2.136767 3.485798 4.662007 4.876187 4.763635 17 C 2.485905 1.343468 2.441603 3.675021 5.304874 18 H 3.486855 2.137900 2.703113 4.045305 5.937633 19 H 2.770759 2.141016 3.452349 4.600574 6.002177 11 12 13 14 15 11 H 0.000000 12 H 5.012638 0.000000 13 H 4.305001 2.495339 0.000000 14 C 2.638160 4.656203 5.303855 0.000000 15 H 3.718417 4.921372 6.001414 1.080278 0.000000 16 H 2.437410 5.611270 5.934738 1.080204 1.800927 17 C 4.657897 2.636096 4.573235 2.941983 2.700498 18 H 5.613812 2.436873 4.766295 4.021899 3.722591 19 H 4.923201 3.716638 5.560737 2.700191 2.083252 16 17 18 19 16 H 0.000000 17 C 4.022046 0.000000 18 H 5.102009 1.080357 0.000000 19 H 3.723073 1.080571 1.800651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000971 0.7961334 0.7272385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9018626068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123698855696E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-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 16 0.000746637 0.000120792 -0.000652024 2 8 0.000225981 0.000019788 -0.000103345 3 8 0.000497406 0.000142646 -0.000452089 4 6 -0.000183022 -0.000028070 0.000159023 5 6 -0.000096351 -0.000029865 0.000097397 6 6 -0.000115993 -0.000028854 0.000099520 7 6 -0.000172856 -0.000030053 0.000141047 8 6 -0.000297092 -0.000039787 0.000230863 9 6 -0.000291820 -0.000049087 0.000236093 10 1 -0.000014660 -0.000002062 0.000013406 11 1 -0.000000398 -0.000000552 0.000005794 12 1 -0.000033941 -0.000005326 0.000022285 13 1 -0.000033402 -0.000003488 0.000022483 14 6 -0.000088971 -0.000031412 0.000076993 15 1 -0.000009166 -0.000003001 0.000007100 16 1 -0.000003644 -0.000002035 0.000004934 17 6 -0.000116482 -0.000023247 0.000078815 18 1 -0.000014251 -0.000002054 0.000008164 19 1 0.000002027 -0.000004335 0.000003540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746637 RMS 0.000187851 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005550832 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.59291 # 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 16 0 1.907969 0.224450 -0.749661 2 8 0 2.043594 1.617174 -0.604484 3 8 0 1.445521 -0.689152 -1.713781 4 6 0 -0.699350 -2.126925 0.769796 5 6 0 -1.491149 -1.544050 -0.150709 6 6 0 -1.716781 -0.088123 -0.184004 7 6 0 -1.061471 0.724186 0.875229 8 6 0 -0.198877 0.009752 1.832778 9 6 0 -0.030157 -1.326038 1.787897 10 1 0 -0.530153 -3.202170 0.786853 11 1 0 -1.992848 -2.129105 -0.922546 12 1 0 0.288943 0.621609 2.592210 13 1 0 0.599514 -1.852657 2.503285 14 6 0 -2.477782 0.454051 -1.149296 15 1 0 -2.674793 1.512784 -1.234565 16 1 0 -2.952913 -0.126466 -1.926520 17 6 0 -1.230133 2.052746 0.981950 18 1 0 -0.751568 2.654118 1.741209 19 1 0 -1.850421 2.634045 0.314893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406822 0.000000 3 O 1.406433 2.628187 0.000000 4 C 3.825681 4.840524 3.582712 0.000000 5 C 3.878188 4.763786 3.434833 1.346856 0.000000 6 C 3.681913 4.150333 3.563932 2.470145 1.473683 7 C 3.421634 3.553647 3.871112 2.875949 2.526275 8 C 3.339743 3.681403 3.971220 2.438399 2.831693 9 C 3.549585 4.322780 3.852921 1.458002 2.437257 10 H 4.477392 5.637913 4.058537 1.088609 2.133518 11 H 4.559111 5.516216 3.810762 2.130062 1.090745 12 H 3.734580 3.780054 4.647293 3.442725 3.922042 13 H 4.075302 4.876815 4.455684 2.183404 3.392609 14 C 4.409902 4.700268 4.125272 3.675211 2.441931 15 H 4.785044 4.761416 4.696292 4.600796 3.452534 16 H 5.013613 5.454644 4.439381 4.043576 2.701815 17 C 4.023534 3.663849 4.684453 4.218577 3.779945 18 H 4.379595 3.793476 5.285982 4.879011 4.663791 19 H 4.589654 4.128273 5.101215 4.919221 4.219281 6 7 8 9 10 6 C 0.000000 7 C 1.487028 0.000000 8 C 2.526069 1.473562 0.000000 9 C 2.874984 2.469817 1.347151 0.000000 10 H 3.471015 3.963128 3.394134 2.184481 0.000000 11 H 2.187983 3.498676 3.922353 3.441450 2.492587 12 H 3.497716 2.186816 1.090447 2.131214 4.307147 13 H 3.962364 3.471248 2.134379 1.088849 2.458347 14 C 1.343452 2.485480 3.779362 4.217427 4.572733 15 H 2.141113 2.770546 4.218751 4.918159 5.560252 16 H 2.136786 3.485822 4.662145 4.876308 4.763625 17 C 2.485879 1.343468 2.441562 3.675007 5.304920 18 H 3.486828 2.137896 2.703059 4.045276 5.937671 19 H 2.770732 2.141022 3.452316 4.600583 6.002271 11 12 13 14 15 11 H 0.000000 12 H 5.012635 0.000000 13 H 4.305007 2.495266 0.000000 14 C 2.638044 4.656362 5.303961 0.000000 15 H 3.718301 4.921599 6.001567 1.080277 0.000000 16 H 2.437264 5.611432 5.934867 1.080198 1.800914 17 C 4.657974 2.636035 4.573209 2.941881 2.700286 18 H 5.613875 2.436793 4.766257 4.021831 3.722455 19 H 4.923326 3.716578 5.560731 2.699963 2.082699 16 17 18 19 16 H 0.000000 17 C 4.021957 0.000000 18 H 5.101941 1.080345 0.000000 19 H 3.722880 1.080570 1.800627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984116 0.7883774 0.7214852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4705607420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 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) = -0.124669705165E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-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=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 16 0.000680003 0.000104614 -0.000609291 2 8 0.000215792 0.000013935 -0.000103034 3 8 0.000460624 0.000134539 -0.000425404 4 6 -0.000161461 -0.000022080 0.000145237 5 6 -0.000074054 -0.000025892 0.000084393 6 6 -0.000103163 -0.000025865 0.000092599 7 6 -0.000161766 -0.000026900 0.000135446 8 6 -0.000287457 -0.000036003 0.000223598 9 6 -0.000278523 -0.000045954 0.000225722 10 1 -0.000012234 -0.000001421 0.000012014 11 1 0.000002590 0.000000497 0.000005173 12 1 -0.000034174 -0.000005563 0.000021081 13 1 -0.000032913 -0.000003035 0.000021031 14 6 -0.000083395 -0.000028740 0.000074192 15 1 -0.000009316 -0.000003083 0.000007293 16 1 -0.000002954 -0.000001649 0.000004773 17 6 -0.000107243 -0.000020798 0.000073813 18 1 -0.000013771 -0.000001908 0.000007586 19 1 0.000003415 -0.000004695 0.000003779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680003 RMS 0.000174641 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006745237 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.89800 # 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 16 0 1.918976 0.225916 -0.759604 2 8 0 2.050843 1.618210 -0.607847 3 8 0 1.460476 -0.685001 -1.728021 4 6 0 -0.706142 -2.128110 0.776049 5 6 0 -1.494269 -1.544954 -0.147408 6 6 0 -1.721203 -0.089232 -0.180033 7 6 0 -1.068665 0.722930 0.881015 8 6 0 -0.211540 0.007912 1.843007 9 6 0 -0.042304 -1.327779 1.798094 10 1 0 -0.536309 -3.203266 0.792895 11 1 0 -1.992229 -2.129658 -0.921931 12 1 0 0.272472 0.619355 2.605185 13 1 0 0.583739 -1.854753 2.516378 14 6 0 -2.481441 0.452804 -1.146013 15 1 0 -2.679827 1.511340 -1.230539 16 1 0 -2.954656 -0.127617 -1.924469 17 6 0 -1.234737 2.052015 0.985253 18 1 0 -0.758278 2.653266 1.745914 19 1 0 -1.850623 2.633888 0.314629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406734 0.000000 3 O 1.406351 2.628326 0.000000 4 C 3.845896 4.852942 3.612085 0.000000 5 C 3.893714 4.773408 3.459533 1.346843 0.000000 6 C 3.699477 4.162537 3.588076 2.470115 1.473665 7 C 3.444511 3.570653 3.896908 2.875912 2.526280 8 C 3.370491 3.703798 4.003499 2.438365 2.831702 9 C 3.578045 4.341505 3.886514 1.458008 2.437282 10 H 4.494215 5.648191 4.084584 1.088618 2.133508 11 H 4.568655 5.521919 3.828575 2.130060 1.090747 12 H 3.766640 3.805771 4.678608 3.442672 3.922037 13 H 4.104157 4.896391 4.489088 2.183406 3.392617 14 C 4.423173 4.710561 4.143916 3.675204 2.441876 15 H 4.798237 4.772672 4.713120 4.600806 3.452485 16 H 5.023364 5.462272 4.454509 4.043585 2.701762 17 C 4.040429 3.677117 4.702901 4.218604 3.780008 18 H 4.397424 3.808240 5.304255 4.879028 4.663840 19 H 4.600238 4.135699 5.113787 4.919286 4.219382 6 7 8 9 10 6 C 0.000000 7 C 1.487023 0.000000 8 C 2.526106 1.473547 0.000000 9 C 2.875011 2.469789 1.347119 0.000000 10 H 3.470990 3.963103 3.394095 2.184472 0.000000 11 H 2.187969 3.498692 3.922364 3.441476 2.492582 12 H 3.497753 2.186810 1.090434 2.131152 4.307082 13 H 3.962380 3.471210 2.134343 1.088836 2.458331 14 C 1.343458 2.485507 3.779500 4.217538 4.572718 15 H 2.141110 2.770577 4.218936 4.918307 5.560258 16 H 2.136805 3.485847 4.662288 4.876439 4.763621 17 C 2.485855 1.343470 2.441522 3.674998 5.304977 18 H 3.486803 2.137893 2.703007 4.045252 5.937718 19 H 2.770708 2.141031 3.452287 4.600597 6.002377 11 12 13 14 15 11 H 0.000000 12 H 5.012633 0.000000 13 H 4.305015 2.495192 0.000000 14 C 2.637926 4.656529 5.304079 0.000000 15 H 3.718185 4.921838 6.001735 1.080277 0.000000 16 H 2.437112 5.611603 5.935011 1.080192 1.800902 17 C 4.658061 2.635977 4.573186 2.941775 2.700065 18 H 5.613947 2.436716 4.766221 4.021762 3.722314 19 H 4.923465 3.716521 5.560730 2.699728 2.082123 16 17 18 19 16 H 0.000000 17 C 4.021864 0.000000 18 H 5.101872 1.080335 0.000000 19 H 3.722681 1.080569 1.800604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967398 0.7807696 0.7158286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0447545889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 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) = -0.125576871626E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-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 16 0.000614549 0.000089252 -0.000567958 2 8 0.000206486 0.000009169 -0.000102056 3 8 0.000428169 0.000127430 -0.000400385 4 6 -0.000141893 -0.000016496 0.000132815 5 6 -0.000054404 -0.000022384 0.000073143 6 6 -0.000091389 -0.000023263 0.000086121 7 6 -0.000150893 -0.000024013 0.000129805 8 6 -0.000277286 -0.000032447 0.000215543 9 6 -0.000265450 -0.000043194 0.000214903 10 1 -0.000010061 -0.000000759 0.000010825 11 1 0.000005271 0.000001586 0.000004906 12 1 -0.000034294 -0.000005865 0.000019614 13 1 -0.000032408 -0.000002605 0.000019441 14 6 -0.000077976 -0.000026309 0.000071309 15 1 -0.000009342 -0.000003275 0.000007403 16 1 -0.000002328 -0.000001271 0.000004649 17 6 -0.000098230 -0.000018657 0.000068853 18 1 -0.000013263 -0.000001788 0.000006961 19 1 0.000004742 -0.000005111 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614549 RMS 0.000162106 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008278257 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.20309 # 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 16 0 1.929602 0.227275 -0.769486 2 8 0 2.058271 1.619084 -0.611409 3 8 0 1.475359 -0.680838 -1.742432 4 6 0 -0.712519 -2.129191 0.782152 5 6 0 -1.496747 -1.545740 -0.144417 6 6 0 -1.725409 -0.090283 -0.176102 7 6 0 -1.075872 0.721720 0.886903 8 6 0 -0.224572 0.006089 1.853578 9 6 0 -0.054644 -1.329481 1.808539 10 1 0 -0.541775 -3.204217 0.798610 11 1 0 -1.990486 -2.130040 -0.921946 12 1 0 0.255198 0.617068 2.618787 13 1 0 0.567492 -1.856832 2.529916 14 6 0 -2.485092 0.451570 -1.142629 15 1 0 -2.685219 1.509856 -1.226177 16 1 0 -2.956223 -0.128743 -1.922421 17 6 0 -1.239230 2.051342 0.988561 18 1 0 -0.765054 2.652462 1.750737 19 1 0 -1.850418 2.633815 0.314170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406654 0.000000 3 O 1.406282 2.628429 0.000000 4 C 3.865399 4.865064 3.641162 0.000000 5 C 3.908216 4.782504 3.483550 1.346833 0.000000 6 C 3.716457 4.174646 3.612072 2.470089 1.473650 7 C 3.467128 3.587904 3.922926 2.875881 2.526287 8 C 3.401449 3.726834 4.036449 2.438332 2.831710 9 C 3.606512 4.360572 3.920591 1.458014 2.437307 10 H 4.510185 5.657971 4.110130 1.088626 2.133499 11 H 4.576818 5.526735 3.845187 2.130059 1.090751 12 H 3.799468 3.832659 4.711006 3.442621 3.922033 13 H 4.133388 4.916537 4.523289 2.183411 3.392626 14 C 4.436109 4.720957 4.162605 3.675204 2.441823 15 H 4.811460 4.784409 4.730335 4.600825 3.452439 16 H 5.032622 5.469808 4.469465 4.043602 2.701712 17 C 4.057024 3.690564 4.721453 4.218635 3.780073 18 H 4.415227 3.823450 5.322835 4.879049 4.663891 19 H 4.610239 4.142974 5.126142 4.919355 4.219487 6 7 8 9 10 6 C 0.000000 7 C 1.487019 0.000000 8 C 2.526143 1.473534 0.000000 9 C 2.875042 2.469766 1.347090 0.000000 10 H 3.470971 3.963085 3.394060 2.184466 0.000000 11 H 2.187957 3.498712 3.922376 3.441501 2.492576 12 H 3.497792 2.186806 1.090422 2.131093 4.307022 13 H 3.962401 3.471177 2.134308 1.088824 2.458321 14 C 1.343465 2.485534 3.779638 4.217655 4.572709 15 H 2.141107 2.770606 4.219122 4.918461 5.560270 16 H 2.136823 3.485872 4.662431 4.876576 4.763623 17 C 2.485834 1.343471 2.441485 3.674993 5.305038 18 H 3.486781 2.137892 2.702959 4.045231 5.937768 19 H 2.770687 2.141040 3.452261 4.600616 6.002487 11 12 13 14 15 11 H 0.000000 12 H 5.012633 0.000000 13 H 4.305026 2.495117 0.000000 14 C 2.637810 4.656697 5.304203 0.000000 15 H 3.718071 4.922079 6.001912 1.080278 0.000000 16 H 2.436962 5.611776 5.935163 1.080187 1.800891 17 C 4.658151 2.635923 4.573166 2.941668 2.699843 18 H 5.614022 2.436648 4.766186 4.021694 3.722176 19 H 4.923608 3.716470 5.560732 2.699494 2.081548 16 17 18 19 16 H 0.000000 17 C 4.021772 0.000000 18 H 5.101805 1.080324 0.000000 19 H 3.722482 1.080569 1.800580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950901 0.7733146 0.7102716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6246034978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126423991511E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-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 16 0.000550634 0.000074669 -0.000528137 2 8 0.000197934 0.000005370 -0.000100507 3 8 0.000399377 0.000121258 -0.000376548 4 6 -0.000124148 -0.000011296 0.000121591 5 6 -0.000037183 -0.000019280 0.000063450 6 6 -0.000080607 -0.000021016 0.000080041 7 6 -0.000140241 -0.000021368 0.000124132 8 6 -0.000266662 -0.000029112 0.000206797 9 6 -0.000252561 -0.000040784 0.000203668 10 1 -0.000008117 -0.000000080 0.000009814 11 1 0.000007665 0.000002702 0.000004972 12 1 -0.000034302 -0.000006225 0.000017913 13 1 -0.000031877 -0.000002192 0.000017725 14 6 -0.000072710 -0.000024099 0.000068345 15 1 -0.000009257 -0.000003564 0.000007440 16 1 -0.000001766 -0.000000905 0.000004553 17 6 -0.000089451 -0.000016812 0.000063934 18 1 -0.000012734 -0.000001689 0.000006298 19 1 0.000006005 -0.000005579 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550634 RMS 0.000150213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010180960 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.50818 # 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 16 0 1.939782 0.228528 -0.779279 2 8 0 2.065903 1.619800 -0.615165 3 8 0 1.490223 -0.676658 -1.757034 4 6 0 -0.718485 -2.130169 0.788114 5 6 0 -1.498597 -1.546410 -0.141717 6 6 0 -1.729397 -0.091280 -0.172210 7 6 0 -1.083080 0.720554 0.892880 8 6 0 -0.237953 0.004279 1.864464 9 6 0 -0.067163 -1.331146 1.819210 10 1 0 -0.546566 -3.205026 0.804018 11 1 0 -1.987653 -2.130251 -0.922550 12 1 0 0.237153 0.614748 2.632970 13 1 0 0.550795 -1.858898 2.543863 14 6 0 -2.488728 0.450345 -1.139149 15 1 0 -2.690949 1.508328 -1.221496 16 1 0 -2.957618 -0.129850 -1.920373 17 6 0 -1.243591 2.050726 0.991865 18 1 0 -0.771865 2.651704 1.755658 19 1 0 -1.849790 2.633823 0.313520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406584 0.000000 3 O 1.406226 2.628497 0.000000 4 C 3.884142 4.876913 3.669996 0.000000 5 C 3.921651 4.791106 3.506960 1.346823 0.000000 6 C 3.732785 4.186682 3.635971 2.470067 1.473636 7 C 3.489398 3.605403 3.949194 2.875853 2.526296 8 C 3.432520 3.750496 4.070076 2.438301 2.831718 9 C 3.634909 4.379981 3.955165 1.458019 2.437330 10 H 4.525268 5.667276 4.135231 1.088635 2.133490 11 H 4.583570 5.530704 3.860689 2.130060 1.090755 12 H 3.832957 3.860678 4.744476 3.442573 3.922030 13 H 4.162921 4.937241 4.558282 2.183418 3.392638 14 C 4.448642 4.731474 4.181384 3.675208 2.441774 15 H 4.824637 4.796635 4.747965 4.600849 3.452398 16 H 5.041335 5.477281 4.484303 4.043624 2.701667 17 C 4.073232 3.704185 4.740128 4.218666 3.780136 18 H 4.432913 3.839083 5.341727 4.879068 4.663940 19 H 4.619579 4.150102 5.138304 4.919422 4.219588 6 7 8 9 10 6 C 0.000000 7 C 1.487016 0.000000 8 C 2.526179 1.473521 0.000000 9 C 2.875073 2.469747 1.347063 0.000000 10 H 3.470954 3.963069 3.394028 2.184460 0.000000 11 H 2.187947 3.498733 3.922387 3.441526 2.492570 12 H 3.497831 2.186806 1.090412 2.131037 4.306965 13 H 3.962423 3.471147 2.134276 1.088813 2.458316 14 C 1.343471 2.485559 3.779770 4.217770 4.572704 15 H 2.141105 2.770635 4.219302 4.918614 5.560287 16 H 2.136841 3.485897 4.662571 4.876713 4.763631 17 C 2.485814 1.343473 2.441451 3.674990 5.305098 18 H 3.486761 2.137892 2.702917 4.045213 5.937817 19 H 2.770670 2.141051 3.452238 4.600635 6.002594 11 12 13 14 15 11 H 0.000000 12 H 5.012634 0.000000 13 H 4.305039 2.495042 0.000000 14 C 2.637701 4.656859 5.304327 0.000000 15 H 3.717964 4.922314 6.002087 1.080279 0.000000 16 H 2.436819 5.611944 5.935315 1.080183 1.800880 17 C 4.658239 2.635880 4.573148 2.941566 2.699631 18 H 5.614093 2.436593 4.766155 4.021630 3.722047 19 H 4.923746 3.716429 5.560735 2.699271 2.081000 16 17 18 19 16 H 0.000000 17 C 4.021683 0.000000 18 H 5.101741 1.080314 0.000000 19 H 3.722291 1.080570 1.800557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934716 0.7660161 0.7048169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2102732770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127214340340E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-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=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 16 0.000488722 0.000060856 -0.000490036 2 8 0.000189996 0.000002398 -0.000098483 3 8 0.000373653 0.000115985 -0.000353487 4 6 -0.000108066 -0.000006457 0.000111442 5 6 -0.000022180 -0.000016544 0.000055134 6 6 -0.000070746 -0.000019086 0.000074316 7 6 -0.000129847 -0.000018942 0.000118459 8 6 -0.000255670 -0.000025987 0.000197471 9 6 -0.000239877 -0.000038696 0.000192097 10 1 -0.000006386 0.000000609 0.000008964 11 1 0.000009783 0.000003836 0.000005313 12 1 -0.000034213 -0.000006636 0.000016013 13 1 -0.000031321 -0.000001801 0.000015906 14 6 -0.000067606 -0.000022092 0.000065326 15 1 -0.000009077 -0.000003936 0.000007412 16 1 -0.000001259 -0.000000552 0.000004478 17 6 -0.000080929 -0.000015254 0.000059072 18 1 -0.000012182 -0.000001609 0.000005603 19 1 0.000007206 -0.000006092 0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490036 RMS 0.000138957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.012490746 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.81327 # 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 16 0 1.949459 0.229680 -0.788959 2 8 0 2.073760 1.620365 -0.619110 3 8 0 1.505114 -0.672456 -1.771840 4 6 0 -0.724047 -2.131048 0.793939 5 6 0 -1.499833 -1.546968 -0.139290 6 6 0 -1.733165 -0.092225 -0.168358 7 6 0 -1.090272 0.719431 0.898935 8 6 0 -0.251661 0.002482 1.875639 9 6 0 -0.079847 -1.332778 1.830088 10 1 0 -0.550694 -3.205693 0.809136 11 1 0 -1.983762 -2.130296 -0.923700 12 1 0 0.218366 0.612392 2.647690 13 1 0 0.533668 -1.860955 2.558183 14 6 0 -2.492344 0.449123 -1.135580 15 1 0 -2.696999 1.506749 -1.216515 16 1 0 -2.958846 -0.130944 -1.918322 17 6 0 -1.247797 2.050165 0.995154 18 1 0 -0.778677 2.650992 1.760656 19 1 0 -1.848720 2.633906 0.312679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406522 0.000000 3 O 1.406182 2.628530 0.000000 4 C 3.902082 4.888511 3.698631 0.000000 5 C 3.933976 4.799249 3.529829 1.346815 0.000000 6 C 3.748398 4.198668 3.659818 2.470048 1.473623 7 C 3.511240 3.623153 3.975728 2.875826 2.526305 8 C 3.463615 3.774771 4.104375 2.438273 2.831725 9 C 3.663163 4.399733 3.990239 1.458024 2.437353 10 H 4.539434 5.676133 4.159937 1.088643 2.133483 11 H 4.588885 5.533869 3.875163 2.130062 1.090760 12 H 3.867002 3.889791 4.778995 3.442528 3.922028 13 H 4.192682 4.958494 4.594054 2.183427 3.392651 14 C 4.460708 4.742136 4.200290 3.675214 2.441731 15 H 4.837694 4.809359 4.766033 4.600873 3.452362 16 H 5.049453 5.484720 4.499070 4.043650 2.701628 17 C 4.088969 3.717972 4.758932 4.218690 3.780192 18 H 4.450395 3.855111 5.360927 4.879082 4.663982 19 H 4.628182 4.157083 5.150286 4.919480 4.219680 6 7 8 9 10 6 C 0.000000 7 C 1.487014 0.000000 8 C 2.526211 1.473510 0.000000 9 C 2.875104 2.469730 1.347039 0.000000 10 H 3.470939 3.963056 3.394000 2.184457 0.000000 11 H 2.187938 3.498752 3.922398 3.441552 2.492566 12 H 3.497868 2.186809 1.090403 2.130983 4.306914 13 H 3.962444 3.471121 2.134246 1.088804 2.458318 14 C 1.343476 2.485583 3.779892 4.217879 4.572703 15 H 2.141104 2.770663 4.219468 4.918759 5.560306 16 H 2.136859 3.485921 4.662702 4.876846 4.763645 17 C 2.485795 1.343475 2.441423 3.674987 5.305149 18 H 3.486743 2.137892 2.702882 4.045196 5.937856 19 H 2.770656 2.141063 3.452221 4.600654 6.002688 11 12 13 14 15 11 H 0.000000 12 H 5.012637 0.000000 13 H 4.305056 2.494970 0.000000 14 C 2.637603 4.657009 5.304441 0.000000 15 H 3.717868 4.922530 6.002249 1.080281 0.000000 16 H 2.436692 5.612102 5.935461 1.080179 1.800871 17 C 4.658315 2.635849 4.573132 2.941472 2.699438 18 H 5.614153 2.436558 4.766127 4.021575 3.721935 19 H 4.923869 3.716401 5.560740 2.699070 2.080503 16 17 18 19 16 H 0.000000 17 C 4.021600 0.000000 18 H 5.101684 1.080305 0.000000 19 H 3.722115 1.080571 1.800533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918938 0.7588776 0.6994668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8019590198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127950980692E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 16 0.000429292 0.000047868 -0.000453916 2 8 0.000182551 0.000000087 -0.000096068 3 8 0.000350486 0.000111551 -0.000330884 4 6 -0.000093523 -0.000001963 0.000102266 5 6 -0.000009188 -0.000014134 0.000048036 6 6 -0.000061756 -0.000017446 0.000068920 7 6 -0.000119744 -0.000016710 0.000112827 8 6 -0.000244460 -0.000023075 0.000187713 9 6 -0.000227429 -0.000036905 0.000180283 10 1 -0.000004850 0.000001306 0.000008252 11 1 0.000011646 0.000004975 0.000005888 12 1 -0.000034036 -0.000007094 0.000013944 13 1 -0.000030743 -0.000001431 0.000014006 14 6 -0.000062676 -0.000020273 0.000062267 15 1 -0.000008809 -0.000004379 0.000007328 16 1 -0.000000805 -0.000000214 0.000004421 17 6 -0.000072686 -0.000013969 0.000054281 18 1 -0.000011616 -0.000001545 0.000004889 19 1 0.000008347 -0.000006651 0.000005548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453916 RMS 0.000128352 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015246516 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11836 # 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 16 0 1.958579 0.230735 -0.798504 2 8 0 2.081863 1.620784 -0.623241 3 8 0 1.520067 -0.668228 -1.786850 4 6 0 -0.729209 -2.131830 0.799634 5 6 0 -1.500470 -1.547414 -0.137120 6 6 0 -1.736713 -0.093120 -0.164545 7 6 0 -1.097435 0.718348 0.905057 8 6 0 -0.265679 0.000693 1.887075 9 6 0 -0.092682 -1.334379 1.841151 10 1 0 -0.554172 -3.206223 0.813983 11 1 0 -1.978845 -2.130173 -0.925357 12 1 0 0.198867 0.609997 2.662902 13 1 0 0.516132 -1.863009 2.572842 14 6 0 -2.495932 0.447901 -1.131925 15 1 0 -2.703346 1.505113 -1.211252 16 1 0 -2.959910 -0.132029 -1.916264 17 6 0 -1.251823 2.049655 0.998418 18 1 0 -0.785456 2.650323 1.765713 19 1 0 -1.847186 2.634060 0.311650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406468 0.000000 3 O 1.406149 2.628531 0.000000 4 C 3.919179 4.899879 3.727100 0.000000 5 C 3.945156 4.806964 3.552214 1.346808 0.000000 6 C 3.763238 4.210628 3.683644 2.470029 1.473613 7 C 3.532578 3.641156 4.002533 2.875799 2.526311 8 C 3.494650 3.799649 4.139332 2.438246 2.831732 9 C 3.691210 4.419826 4.025805 1.458030 2.437377 10 H 4.552659 5.684566 4.184282 1.088652 2.133477 11 H 4.592743 5.536272 3.888681 2.130067 1.090765 12 H 3.901508 3.919962 4.814533 3.442486 3.922027 13 H 4.222604 4.980288 4.630583 2.183439 3.392665 14 C 4.472247 4.752960 4.219350 3.675220 2.441693 15 H 4.850561 4.822589 4.784552 4.600895 3.452332 16 H 5.056927 5.492152 4.513806 4.043677 2.701598 17 C 4.104154 3.731913 4.777864 4.218703 3.780235 18 H 4.467588 3.871507 5.380420 4.879084 4.664012 19 H 4.635974 4.163913 5.162092 4.919523 4.219754 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526239 1.473501 0.000000 9 C 2.875131 2.469714 1.347017 0.000000 10 H 3.470926 3.963040 3.393975 2.184456 0.000000 11 H 2.187932 3.498767 3.922410 3.441578 2.492565 12 H 3.497900 2.186815 1.090396 2.130933 4.306867 13 H 3.962462 3.471096 2.134219 1.088796 2.458325 14 C 1.343481 2.485605 3.779998 4.217975 4.572703 15 H 2.141104 2.770689 4.219613 4.918887 5.560325 16 H 2.136877 3.485945 4.662819 4.876967 4.763663 17 C 2.485777 1.343477 2.441400 3.674982 5.305185 18 H 3.486727 2.137893 2.702856 4.045179 5.937879 19 H 2.770645 2.141077 3.452209 4.600670 6.002760 11 12 13 14 15 11 H 0.000000 12 H 5.012641 0.000000 13 H 4.305076 2.494900 0.000000 14 C 2.637521 4.657138 5.304539 0.000000 15 H 3.717788 4.922718 6.002387 1.080283 0.000000 16 H 2.436588 5.612240 5.935590 1.080177 1.800862 17 C 4.658373 2.635835 4.573119 2.941392 2.699276 18 H 5.614194 2.436549 4.766104 4.021529 3.721845 19 H 4.923965 3.716390 5.560745 2.698902 2.080087 16 17 18 19 16 H 0.000000 17 C 4.021527 0.000000 18 H 5.101636 1.080297 0.000000 19 H 3.721962 1.080572 1.800510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903663 0.7519025 0.6942234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3998939424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128636865834E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-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 16 0.000372862 0.000035795 -0.000420077 2 8 0.000175475 -0.000001743 -0.000093328 3 8 0.000329419 0.000107885 -0.000308484 4 6 -0.000080406 0.000002205 0.000093975 5 6 0.000001987 -0.000012016 0.000042002 6 6 -0.000053580 -0.000016064 0.000063833 7 6 -0.000109986 -0.000014655 0.000107290 8 6 -0.000233159 -0.000020367 0.000177665 9 6 -0.000215293 -0.000035392 0.000168348 10 1 -0.000003489 0.000002006 0.000007664 11 1 0.000013273 0.000006115 0.000006656 12 1 -0.000033788 -0.000007591 0.000011734 13 1 -0.000030151 -0.000001084 0.000012046 14 6 -0.000057929 -0.000018623 0.000059195 15 1 -0.000008471 -0.000004883 0.000007200 16 1 -0.000000401 0.000000112 0.000004378 17 6 -0.000064755 -0.000012952 0.000049586 18 1 -0.000011042 -0.000001496 0.000004164 19 1 0.000009433 -0.000007252 0.000006154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420077 RMS 0.000118423 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018492492 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42344 # 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 16 0 1.967095 0.231700 -0.807898 2 8 0 2.090231 1.621066 -0.627552 3 8 0 1.535108 -0.663972 -1.802057 4 6 0 -0.733976 -2.132516 0.805201 5 6 0 -1.500519 -1.547750 -0.135191 6 6 0 -1.740038 -0.093968 -0.160774 7 6 0 -1.104554 0.717304 0.911233 8 6 0 -0.279990 -0.001091 1.898747 9 6 0 -0.105658 -1.335954 1.852376 10 1 0 -0.557011 -3.206615 0.818571 11 1 0 -1.972933 -2.129884 -0.927483 12 1 0 0.178682 0.607559 2.678566 13 1 0 0.498206 -1.865065 2.587802 14 6 0 -2.499487 0.446673 -1.128191 15 1 0 -2.709973 1.503413 -1.205725 16 1 0 -2.960811 -0.133112 -1.914200 17 6 0 -1.255646 2.049194 1.001646 18 1 0 -0.792165 2.649694 1.770809 19 1 0 -1.845165 2.634281 0.310430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406423 0.000000 3 O 1.406126 2.628502 0.000000 4 C 3.935401 4.911038 3.755417 0.000000 5 C 3.955164 4.814281 3.574149 1.346802 0.000000 6 C 3.777256 4.222581 3.707466 2.470009 1.473603 7 C 3.553344 3.659412 4.029601 2.875768 2.526314 8 C 3.525551 3.825118 4.174919 2.438221 2.831740 9 C 3.718992 4.440263 4.061842 1.458037 2.437400 10 H 4.564923 5.692598 4.208289 1.088662 2.133472 11 H 4.595127 5.537949 3.901299 2.130074 1.090771 12 H 3.936384 3.951155 4.851048 3.442448 3.922027 13 H 4.252627 5.002614 4.667832 2.183454 3.392680 14 C 4.483208 4.763963 4.238583 3.675221 2.441661 15 H 4.863176 4.836330 4.803529 4.600910 3.452307 16 H 5.063718 5.499603 4.528540 4.043705 2.701578 17 C 4.118713 3.745994 4.796909 4.218699 3.780260 18 H 4.484411 3.888241 5.400181 4.879069 4.664026 19 H 4.642885 4.170583 5.173714 4.919542 4.219803 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526262 1.473493 0.000000 9 C 2.875153 2.469698 1.346997 0.000000 10 H 3.470914 3.963021 3.393952 2.184456 0.000000 11 H 2.187929 3.498777 3.922422 3.441607 2.492567 12 H 3.497925 2.186825 1.090390 2.130887 4.306826 13 H 3.962473 3.471073 2.134194 1.088789 2.458337 14 C 1.343484 2.485625 3.780081 4.218051 4.572703 15 H 2.141103 2.770713 4.219727 4.918988 5.560341 16 H 2.136894 3.485967 4.662917 4.877071 4.763687 17 C 2.485760 1.343478 2.441385 3.674974 5.305199 18 H 3.486712 2.137893 2.702841 4.045162 5.937880 19 H 2.770637 2.141091 3.452203 4.600679 6.002801 11 12 13 14 15 11 H 0.000000 12 H 5.012647 0.000000 13 H 4.305100 2.494835 0.000000 14 C 2.637458 4.657239 5.304611 0.000000 15 H 3.717727 4.922865 6.002492 1.080285 0.000000 16 H 2.436516 5.612353 5.935695 1.080176 1.800853 17 C 4.658404 2.635842 4.573106 2.941330 2.699154 18 H 5.614210 2.436572 4.766087 4.021498 3.721787 19 H 4.924024 3.716400 5.560748 2.698777 2.079778 16 17 18 19 16 H 0.000000 17 C 4.021468 0.000000 18 H 5.101600 1.080290 0.000000 19 H 3.721841 1.080574 1.800487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888992 0.7450940 0.6890889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0043597755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129274895912E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-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 16 0.000319930 0.000024776 -0.000388754 2 8 0.000168655 -0.000003286 -0.000090336 3 8 0.000310046 0.000104895 -0.000286136 4 6 -0.000068612 0.000006065 0.000086507 5 6 0.000011531 -0.000010156 0.000036889 6 6 -0.000046164 -0.000014918 0.000059037 7 6 -0.000100606 -0.000012757 0.000101893 8 6 -0.000221907 -0.000017858 0.000167464 9 6 -0.000203552 -0.000034147 0.000156408 10 1 -0.000002292 0.000002708 0.000007187 11 1 0.000014686 0.000007248 0.000007588 12 1 -0.000033488 -0.000008125 0.000009414 13 1 -0.000029555 -0.000000760 0.000010047 14 6 -0.000053384 -0.000017124 0.000056142 15 1 -0.000008074 -0.000005436 0.000007033 16 1 -0.000000041 0.000000422 0.000004344 17 6 -0.000057172 -0.000012193 0.000045019 18 1 -0.000010466 -0.000001458 0.000003438 19 1 0.000010465 -0.000007896 0.000006817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388754 RMS 0.000109192 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022273740 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72853 # 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 16 0 1.974971 0.232582 -0.817130 2 8 0 2.098878 1.621217 -0.632036 3 8 0 1.550252 -0.659690 -1.817441 4 6 0 -0.738351 -2.133109 0.810642 5 6 0 -1.499993 -1.547979 -0.133489 6 6 0 -1.743141 -0.094773 -0.157047 7 6 0 -1.111617 0.716294 0.917453 8 6 0 -0.294577 -0.002875 1.910632 9 6 0 -0.118763 -1.337507 1.863744 10 1 0 -0.559224 -3.206873 0.822916 11 1 0 -1.966053 -2.129427 -0.930045 12 1 0 0.157834 0.605071 2.694638 13 1 0 0.479904 -1.867131 2.603030 14 6 0 -2.503001 0.445435 -1.124385 15 1 0 -2.716859 1.501643 -1.199950 16 1 0 -2.961552 -0.134197 -1.912127 17 6 0 -1.259240 2.048776 1.004828 18 1 0 -0.798771 2.649102 1.775924 19 1 0 -1.842634 2.634563 0.309019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406386 0.000000 3 O 1.406114 2.628443 0.000000 4 C 3.950728 4.922007 3.783582 0.000000 5 C 3.963980 4.821226 3.595656 1.346797 0.000000 6 C 3.790412 4.234542 3.731283 2.469988 1.473595 7 C 3.573483 3.677917 4.056910 2.875733 2.526311 8 C 3.556258 3.851164 4.211095 2.438198 2.831749 9 C 3.746463 4.461042 4.098312 1.458045 2.437424 10 H 4.576216 5.700250 4.231964 1.088672 2.133469 11 H 4.596031 5.538935 3.913054 2.130084 1.090777 12 H 3.971555 3.983336 4.888487 3.442415 3.922030 13 H 4.282700 5.025466 4.705754 2.183471 3.392697 14 C 4.493544 4.775160 4.257990 3.675216 2.441638 15 H 4.875483 4.850582 4.822955 4.600914 3.452289 16 H 5.069793 5.507092 4.543290 4.043729 2.701571 17 C 4.132579 3.760197 4.816039 4.218672 3.780261 18 H 4.500793 3.905276 5.420173 4.879033 4.664017 19 H 4.648852 4.177076 5.185133 4.919529 4.219819 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526277 1.473486 0.000000 9 C 2.875167 2.469681 1.346979 0.000000 10 H 3.470901 3.962994 3.393931 2.184459 0.000000 11 H 2.187928 3.498777 3.922435 3.441638 2.492575 12 H 3.497941 2.186838 1.090385 2.130845 4.306790 13 H 3.962475 3.471051 2.134172 1.088783 2.458354 14 C 1.343486 2.485643 3.780138 4.218102 4.572702 15 H 2.141103 2.770736 4.219804 4.919055 5.560351 16 H 2.136911 3.485989 4.662991 4.877151 4.763715 17 C 2.485742 1.343478 2.441378 3.674961 5.305183 18 H 3.486698 2.137894 2.702839 4.045142 5.937849 19 H 2.770631 2.141106 3.452205 4.600678 6.002800 11 12 13 14 15 11 H 0.000000 12 H 5.012654 0.000000 13 H 4.305128 2.494775 0.000000 14 C 2.637422 4.657302 5.304650 0.000000 15 H 3.717691 4.922959 6.002550 1.080288 0.000000 16 H 2.436482 5.612430 5.935767 1.080176 1.800845 17 C 4.658400 2.635876 4.573095 2.941291 2.699084 18 H 5.614192 2.436636 4.766076 4.021485 3.721767 19 H 4.924034 3.716435 5.560748 2.698706 2.079608 16 17 18 19 16 H 0.000000 17 C 4.021425 0.000000 18 H 5.101577 1.080283 0.000000 19 H 3.721760 1.080576 1.800464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875022 0.7384549 0.6840650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6156797793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129867935372E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.47D-02 Max=2.30D-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=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-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 16 0.000270936 0.000014987 -0.000360142 2 8 0.000161992 -0.000004738 -0.000087145 3 8 0.000292007 0.000102456 -0.000263754 4 6 -0.000058055 0.000009640 0.000079796 5 6 0.000019620 -0.000008538 0.000032583 6 6 -0.000039471 -0.000013978 0.000054523 7 6 -0.000091646 -0.000010995 0.000096690 8 6 -0.000210836 -0.000015539 0.000157242 9 6 -0.000192270 -0.000033153 0.000144567 10 1 -0.000001245 0.000003408 0.000006810 11 1 0.000015905 0.000008372 0.000008654 12 1 -0.000033151 -0.000008694 0.000007007 13 1 -0.000028968 -0.000000459 0.000008026 14 6 -0.000049051 -0.000015758 0.000053130 15 1 -0.000007624 -0.000006032 0.000006837 16 1 0.000000279 0.000000720 0.000004316 17 6 -0.000049973 -0.000011686 0.000040609 18 1 -0.000009897 -0.000001431 0.000002717 19 1 0.000011448 -0.000008583 0.000007533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360142 RMS 0.000100675 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026638176 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03362 # 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 16 0 1.982181 0.233394 -0.826196 2 8 0 2.107811 1.621249 -0.636686 3 8 0 1.565497 -0.655386 -1.832968 4 6 0 -0.742341 -2.133613 0.815961 5 6 0 -1.498904 -1.548101 -0.132003 6 6 0 -1.746019 -0.095538 -0.153364 7 6 0 -1.118610 0.715316 0.923706 8 6 0 -0.309429 -0.004666 1.922704 9 6 0 -0.131988 -1.339046 1.875232 10 1 0 -0.560822 -3.206999 0.827028 11 1 0 -1.958231 -2.128800 -0.933012 12 1 0 0.136343 0.602525 2.711081 13 1 0 0.461240 -1.869217 2.618493 14 6 0 -2.506468 0.444182 -1.120513 15 1 0 -2.723986 1.499796 -1.193945 16 1 0 -2.962136 -0.135287 -1.910046 17 6 0 -1.262581 2.048397 1.007953 18 1 0 -0.805238 2.648542 1.781041 19 1 0 -1.839565 2.634902 0.307417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406356 0.000000 3 O 1.406111 2.628357 0.000000 4 C 3.965152 4.932803 3.811574 0.000000 5 C 3.971596 4.827822 3.616735 1.346792 0.000000 6 C 3.802680 4.246523 3.755082 2.469962 1.473588 7 C 3.592953 3.696665 4.084422 2.875689 2.526302 8 C 3.586725 3.877773 4.247806 2.438178 2.831760 9 C 3.773591 4.482162 4.135166 1.458054 2.437448 10 H 4.586537 5.707542 4.255295 1.088682 2.133467 11 H 4.595456 5.539257 3.923969 2.130098 1.090783 12 H 4.006957 4.016470 4.926784 3.442386 3.922034 13 H 4.312785 5.048835 4.744288 2.183491 3.392714 14 C 4.503224 4.786559 4.277563 3.675201 2.441624 15 H 4.887435 4.865342 4.842812 4.600903 3.452278 16 H 5.075128 5.514637 4.558059 4.043750 2.701578 17 C 4.145699 3.774498 4.835215 4.218616 3.780231 18 H 4.516672 3.922575 5.440348 4.878970 4.663981 19 H 4.653822 4.183373 5.196316 4.919477 4.219793 6 7 8 9 10 6 C 0.000000 7 C 1.487012 0.000000 8 C 2.526283 1.473480 0.000000 9 C 2.875171 2.469661 1.346963 0.000000 10 H 3.470886 3.962957 3.393913 2.184463 0.000000 11 H 2.187931 3.498766 3.922449 3.441672 2.492589 12 H 3.497946 2.186856 1.090381 2.130808 4.306759 13 H 3.962464 3.471028 2.134152 1.088778 2.458377 14 C 1.343487 2.485658 3.780161 4.218121 4.572699 15 H 2.141102 2.770756 4.219833 4.919077 5.560353 16 H 2.136926 3.486010 4.663034 4.877202 4.763747 17 C 2.485725 1.343477 2.441380 3.674940 5.305129 18 H 3.486684 2.137893 2.702852 4.045120 5.937781 19 H 2.770626 2.141121 3.452215 4.600665 6.002748 11 12 13 14 15 11 H 0.000000 12 H 5.012663 0.000000 13 H 4.305160 2.494722 0.000000 14 C 2.637415 4.657320 5.304646 0.000000 15 H 3.717685 4.922987 6.002549 1.080290 0.000000 16 H 2.436496 5.612464 5.935796 1.080176 1.800837 17 C 4.658353 2.635940 4.573084 2.941280 2.699078 18 H 5.614132 2.436747 4.766072 4.021492 3.721794 19 H 4.923983 3.716499 5.560743 2.698703 2.079604 16 17 18 19 16 H 0.000000 17 C 4.021403 0.000000 18 H 5.101572 1.080278 0.000000 19 H 3.721728 1.080578 1.800440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861853 0.7319875 0.6791530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2342047756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130418797954E-01 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-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 16 0.000226274 0.000006608 -0.000334254 2 8 0.000155395 -0.000006242 -0.000083816 3 8 0.000274962 0.000100385 -0.000241401 4 6 -0.000048652 0.000012948 0.000073787 5 6 0.000026409 -0.000007128 0.000028982 6 6 -0.000033448 -0.000013226 0.000050276 7 6 -0.000083145 -0.000009353 0.000091723 8 6 -0.000200050 -0.000013399 0.000147098 9 6 -0.000181515 -0.000032396 0.000132926 10 1 -0.000000337 0.000004104 0.000006521 11 1 0.000016950 0.000009481 0.000009833 12 1 -0.000032790 -0.000009292 0.000004536 13 1 -0.000028398 -0.000000179 0.000005999 14 6 -0.000044929 -0.000014512 0.000050178 15 1 -0.000007137 -0.000006657 0.000006620 16 1 0.000000559 0.000001004 0.000004295 17 6 -0.000043190 -0.000011420 0.000036382 18 1 -0.000009341 -0.000001415 0.000002010 19 1 0.000012382 -0.000009313 0.000008303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334254 RMS 0.000092871 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031714665 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33870 # 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 16 0 1.988714 0.234150 -0.835098 2 8 0 2.117035 1.621169 -0.641493 3 8 0 1.580831 -0.651070 -1.848595 4 6 0 -0.745953 -2.134031 0.821160 5 6 0 -1.497262 -1.548118 -0.130722 6 6 0 -1.748671 -0.096265 -0.149730 7 6 0 -1.125522 0.714365 0.929981 8 6 0 -0.324534 -0.006470 1.934942 9 6 0 -0.145330 -1.340576 1.886823 10 1 0 -0.561819 -3.206994 0.830919 11 1 0 -1.949491 -2.128003 -0.936354 12 1 0 0.114228 0.599914 2.727855 13 1 0 0.442222 -1.871333 2.634158 14 6 0 -2.509881 0.442911 -1.116582 15 1 0 -2.731333 1.497866 -1.187726 16 1 0 -2.962561 -0.136387 -1.907959 17 6 0 -1.265645 2.048053 1.011013 18 1 0 -0.811535 2.648008 1.786145 19 1 0 -1.835935 2.635291 0.305624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406332 0.000000 3 O 1.406115 2.628246 0.000000 4 C 3.978678 4.943438 3.839361 0.000000 5 C 3.978022 4.834088 3.637368 1.346788 0.000000 6 C 3.814047 4.258531 3.778827 2.469931 1.473582 7 C 3.611728 3.715642 4.112085 2.875634 2.526283 8 C 3.616924 3.904930 4.284983 2.438159 2.831773 9 C 3.800363 4.503622 4.172337 1.458066 2.437474 10 H 4.595901 5.714492 4.278258 1.088692 2.133467 11 H 4.593417 5.538941 3.934043 2.130116 1.090789 12 H 4.042539 4.050519 4.965862 3.442362 3.922041 13 H 4.342860 5.072717 4.783361 2.183514 3.392732 14 C 4.512225 4.798161 4.297274 3.675175 2.441620 15 H 4.898997 4.880598 4.863068 4.600872 3.452275 16 H 5.079711 5.522249 4.572837 4.043763 2.701602 17 C 4.158031 3.788868 4.854384 4.218525 3.780165 18 H 4.532000 3.940094 5.460647 4.878873 4.663912 19 H 4.657754 4.189444 5.207218 4.919377 4.219716 6 7 8 9 10 6 C 0.000000 7 C 1.487014 0.000000 8 C 2.526279 1.473476 0.000000 9 C 2.875163 2.469637 1.346948 0.000000 10 H 3.470869 3.962907 3.393895 2.184470 0.000000 11 H 2.187937 3.498740 3.922464 3.441709 2.492611 12 H 3.497935 2.186877 1.090378 2.130776 4.306734 13 H 3.962438 3.471005 2.134135 1.088775 2.458406 14 C 1.343486 2.485670 3.780144 4.218100 4.572692 15 H 2.141101 2.770773 4.219806 4.919046 5.560344 16 H 2.136939 3.486029 4.663042 4.877216 4.763785 17 C 2.485706 1.343475 2.441393 3.674909 5.305029 18 H 3.486670 2.137892 2.702881 4.045092 5.937665 19 H 2.770624 2.141137 3.452233 4.600636 6.002633 11 12 13 14 15 11 H 0.000000 12 H 5.012673 0.000000 13 H 4.305197 2.494679 0.000000 14 C 2.637445 4.657284 5.304591 0.000000 15 H 3.717713 4.922937 6.002478 1.080293 0.000000 16 H 2.436567 5.612446 5.935774 1.080178 1.800829 17 C 4.658254 2.636039 4.573073 2.941303 2.699148 18 H 5.614021 2.436913 4.766076 4.021524 3.721876 19 H 4.923857 3.716598 5.560731 2.698778 2.079800 16 17 18 19 16 H 0.000000 17 C 4.021406 0.000000 18 H 5.101586 1.080274 0.000000 19 H 3.721752 1.080580 1.800417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849582 0.7256931 0.6743531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8602925009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130930212956E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 16 0.000186219 -0.000000193 -0.000311022 2 8 0.000148792 -0.000007930 -0.000080412 3 8 0.000258618 0.000098502 -0.000219185 4 6 -0.000040334 0.000016013 0.000068440 5 6 0.000032053 -0.000005916 0.000025991 6 6 -0.000028048 -0.000012637 0.000046285 7 6 -0.000075110 -0.000007813 0.000087018 8 6 -0.000189628 -0.000011424 0.000137118 9 6 -0.000171336 -0.000031862 0.000121557 10 1 0.000000445 0.000004797 0.000006313 11 1 0.000017840 0.000010578 0.000011107 12 1 -0.000032416 -0.000009915 0.000002016 13 1 -0.000027854 0.000000082 0.000003973 14 6 -0.000041031 -0.000013370 0.000047308 15 1 -0.000006618 -0.000007307 0.000006388 16 1 0.000000809 0.000001276 0.000004277 17 6 -0.000036864 -0.000011389 0.000032378 18 1 -0.000008806 -0.000001406 0.000001325 19 1 0.000013270 -0.000010087 0.000009127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311022 RMS 0.000085759 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037536900 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64379 # 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 16 0 1.994573 0.234866 -0.843847 2 8 0 2.126546 1.620990 -0.646446 3 8 0 1.596228 -0.646752 -1.864269 4 6 0 -0.749197 -2.134367 0.826240 5 6 0 -1.495082 -1.548031 -0.129635 6 6 0 -1.751096 -0.096957 -0.146147 7 6 0 -1.132343 0.713436 0.936269 8 6 0 -0.339884 -0.008297 1.947325 9 6 0 -0.158786 -1.342108 1.898498 10 1 0 -0.562230 -3.206863 0.834602 11 1 0 -1.939857 -2.127031 -0.940046 12 1 0 0.091502 0.597226 2.744926 13 1 0 0.422852 -1.873492 2.649997 14 6 0 -2.513233 0.441617 -1.112600 15 1 0 -2.738881 1.495846 -1.181309 16 1 0 -2.962829 -0.137500 -1.905869 17 6 0 -1.268411 2.047736 1.014002 18 1 0 -0.817633 2.647493 1.791225 19 1 0 -1.831721 2.635722 0.303642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406316 0.000000 3 O 1.406126 2.628114 0.000000 4 C 3.991332 4.953928 3.866891 0.000000 5 C 3.983279 4.840038 3.657520 1.346785 0.000000 6 C 3.824518 4.270568 3.802472 2.469894 1.473578 7 C 3.629800 3.734835 4.139833 2.875567 2.526254 8 C 3.646842 3.932619 4.322545 2.438143 2.831788 9 C 3.826782 4.525420 4.209751 1.458080 2.437501 10 H 4.604338 5.721117 4.300815 1.088703 2.133469 11 H 4.589941 5.538005 3.943262 2.130138 1.090794 12 H 4.078269 4.085449 5.005632 3.442343 3.922049 13 H 4.372920 5.097108 4.822893 2.183540 3.392750 14 C 4.520541 4.809965 4.317085 3.675135 2.441629 15 H 4.910147 4.896337 4.883680 4.600819 3.452281 16 H 5.083540 5.529933 4.587599 4.043768 2.701645 17 C 4.169552 3.803278 4.873486 4.218391 3.780056 18 H 4.546744 3.957794 5.481004 4.878736 4.663803 19 H 4.660620 4.195262 5.217788 4.919219 4.219579 6 7 8 9 10 6 C 0.000000 7 C 1.487016 0.000000 8 C 2.526263 1.473473 0.000000 9 C 2.875139 2.469607 1.346935 0.000000 10 H 3.470848 3.962841 3.393879 2.184480 0.000000 11 H 2.187946 3.498698 3.922481 3.441751 2.492642 12 H 3.497908 2.186902 1.090375 2.130751 4.306715 13 H 3.962392 3.470979 2.134120 1.088772 2.458439 14 C 1.343483 2.485680 3.780080 4.218033 4.572681 15 H 2.141098 2.770788 4.219713 4.918951 5.560322 16 H 2.136951 3.486046 4.663007 4.877186 4.763827 17 C 2.485687 1.343471 2.441419 3.674867 5.304874 18 H 3.486656 2.137889 2.702930 4.045059 5.937494 19 H 2.770622 2.141152 3.452261 4.600588 6.002443 11 12 13 14 15 11 H 0.000000 12 H 5.012685 0.000000 13 H 4.305239 2.494645 0.000000 14 C 2.637516 4.657184 5.304476 0.000000 15 H 3.717780 4.922794 6.002325 1.080295 0.000000 16 H 2.436703 5.612366 5.935690 1.080180 1.800822 17 C 4.658093 2.636179 4.573061 2.941366 2.699306 18 H 5.613850 2.437143 4.766089 4.021585 3.722021 19 H 4.923645 3.716735 5.560710 2.698944 2.080225 16 17 18 19 16 H 0.000000 17 C 4.021437 0.000000 18 H 5.101623 1.080271 0.000000 19 H 3.721842 1.080582 1.800393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838299 0.7195715 0.6696648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4942763886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 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) = -0.131404783405E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 16 0.000150938 -0.000005269 -0.000290229 2 8 0.000142131 -0.000009857 -0.000076979 3 8 0.000242714 0.000096567 -0.000197322 4 6 -0.000033029 0.000018855 0.000063695 5 6 0.000036657 -0.000004890 0.000023554 6 6 -0.000023238 -0.000012192 0.000042534 7 6 -0.000067556 -0.000006372 0.000082599 8 6 -0.000179628 -0.000009601 0.000127346 9 6 -0.000161739 -0.000031536 0.000110514 10 1 0.000001112 0.000005484 0.000006172 11 1 0.000018598 0.000011661 0.000012461 12 1 -0.000032032 -0.000010549 -0.000000512 13 1 -0.000027343 0.000000330 0.000001955 14 6 -0.000037336 -0.000012313 0.000044520 15 1 -0.000006072 -0.000007977 0.000006141 16 1 0.000001027 0.000001540 0.000004268 17 6 -0.000031017 -0.000011574 0.000028617 18 1 -0.000008303 -0.000001407 0.000000670 19 1 0.000014114 -0.000010901 0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290229 RMS 0.000079297 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044097840 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94888 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001498 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 16 0 1.568234 0.123915 -0.414456 2 8 0 1.833691 1.512506 -0.615822 3 8 0 0.727018 -0.819703 -1.191298 4 6 0 -0.438823 -2.052064 0.598129 5 6 0 -0.927979 -1.379333 -0.531915 6 6 0 -1.466618 0.000489 -0.374373 7 6 0 -0.823238 0.804048 0.698571 8 6 0 0.235449 0.102892 1.457858 9 6 0 0.168233 -1.283607 1.599938 10 1 0 -0.394214 -3.135034 0.622101 11 1 0 -1.228369 -1.934964 -1.423129 12 1 0 0.779275 0.701196 2.189502 13 1 0 0.687964 -1.777444 2.421694 14 6 0 -2.454236 0.447543 -1.161200 15 1 0 -2.878849 1.439059 -1.077466 16 1 0 -2.907570 -0.142784 -1.944642 17 6 0 -1.164920 2.071070 0.975479 18 1 0 -0.693558 2.655795 1.751520 19 1 0 -1.930083 2.615271 0.442983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428005 0.000000 3 O 1.483760 2.644824 0.000000 4 C 3.128657 4.398199 2.465756 0.000000 5 C 2.916270 3.999573 1.867347 1.403154 0.000000 6 C 3.037626 3.638204 2.480347 2.493010 1.489584 7 C 2.724068 3.047755 2.934530 2.883616 2.508429 8 C 2.298330 2.973472 2.847956 2.416116 2.740392 9 C 2.828234 3.937206 2.884172 1.400951 2.399091 10 H 3.942893 5.300532 3.147433 1.084153 2.167751 11 H 3.616268 4.681133 2.262983 2.173150 1.092348 12 H 2.781422 3.104812 3.707516 3.405389 3.827456 13 H 3.526158 4.622008 3.737982 2.161123 3.390216 14 C 4.103977 4.451730 3.424499 3.661306 2.462303 15 H 4.684627 4.735667 4.256435 4.577039 3.470858 16 H 4.737660 5.194738 3.773059 4.025636 2.728302 17 C 3.632280 3.440334 4.078102 4.203552 3.772752 18 H 4.027105 3.646698 4.770461 4.853776 4.642336 19 H 4.379529 4.062407 4.640054 4.902238 4.232197 6 7 8 9 10 6 C 0.000000 7 C 1.486895 0.000000 8 C 2.502917 1.479511 0.000000 9 C 2.866975 2.480681 1.395380 0.000000 10 H 3.460421 3.963114 3.402812 2.168016 0.000000 11 H 2.214188 3.488256 3.820433 3.393184 2.513752 12 H 3.479725 2.191233 1.090421 2.158796 4.307027 13 H 3.952374 3.452099 2.160883 1.090540 2.500538 14 C 1.339531 2.499200 3.769967 4.183074 4.500968 15 H 2.134999 2.789818 4.232265 4.885296 5.475789 16 H 2.136027 3.496785 4.638527 4.829709 4.675327 17 C 2.490066 1.341182 2.463219 3.663482 5.274692 18 H 3.488222 2.134124 2.732509 4.035412 5.907528 19 H 2.778481 2.137980 3.468652 4.576322 5.954576 11 12 13 14 15 11 H 0.000000 12 H 4.902150 0.000000 13 H 4.298815 2.491166 0.000000 14 C 2.692154 4.663383 5.259384 0.000000 15 H 3.771949 4.959778 5.942404 1.081856 0.000000 16 H 2.510697 5.603238 5.887688 1.080638 1.804175 17 C 4.669653 2.670262 4.509521 2.977176 2.748013 18 H 5.607093 2.486267 4.691625 4.057130 3.776123 19 H 4.967838 3.748951 5.483194 2.747214 2.143687 16 17 18 19 16 H 0.000000 17 C 4.057720 0.000000 18 H 5.137656 1.079965 0.000000 19 H 3.776652 1.079436 1.800807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979229 1.1073155 0.9395238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8900190402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= 0.018463 0.004395 -0.014409 Rot= 0.999996 -0.000924 -0.002614 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907567286180E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001601518 -0.000002332 0.004328630 2 8 -0.000637326 -0.000015678 -0.000083199 3 8 -0.006118924 -0.002733629 0.001586961 4 6 0.001063050 0.000005876 0.001271621 5 6 0.005324593 0.002589125 -0.003284924 6 6 0.000037990 0.000342015 -0.000202196 7 6 0.000004934 0.000212627 0.000037737 8 6 0.002885508 0.001068895 -0.003514095 9 6 -0.000262351 -0.001404255 -0.000530936 10 1 -0.000308473 0.000079989 0.000068748 11 1 0.000187994 0.000048837 -0.000109439 12 1 0.000059067 -0.000022082 -0.000086929 13 1 -0.000279655 0.000105190 0.000122964 14 6 -0.000152773 -0.000215566 0.000118674 15 1 -0.000086654 -0.000064649 0.000067775 16 1 0.000028490 -0.000001775 -0.000020325 17 6 -0.000117301 0.000007623 0.000181169 18 1 0.000011367 0.000006748 -0.000000134 19 1 -0.000038018 -0.000006957 0.000047895 ------------------------------------------------------------------- Cartesian Forces: Max 0.006118924 RMS 0.001581197 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 = 0.000007857 at pt 38 Maximum DWI gradient std dev = 0.043323131 at pt 30 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 16 0 1.565398 0.123502 -0.407623 2 8 0 1.831672 1.512714 -0.616128 3 8 0 0.707492 -0.828023 -1.185758 4 6 0 -0.434704 -2.051414 0.602532 5 6 0 -0.904271 -1.368852 -0.545156 6 6 0 -1.466403 0.002151 -0.374971 7 6 0 -0.823381 0.804782 0.698825 8 6 0 0.247902 0.106119 1.442594 9 6 0 0.167141 -1.288227 1.597569 10 1 0 -0.410290 -3.134615 0.626041 11 1 0 -1.216829 -1.931929 -1.428572 12 1 0 0.782612 0.700090 2.184475 13 1 0 0.675442 -1.773770 2.431146 14 6 0 -2.455085 0.446760 -1.160875 15 1 0 -2.883573 1.436612 -1.073865 16 1 0 -2.906202 -0.142830 -1.946170 17 6 0 -1.165521 2.071318 0.976187 18 1 0 -0.692901 2.656218 1.751248 19 1 0 -1.931977 2.615055 0.445401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429785 0.000000 3 O 1.498966 2.658441 0.000000 4 C 3.122672 4.395976 2.449342 0.000000 5 C 2.888824 3.974147 1.816768 1.415476 0.000000 6 C 3.034404 3.635554 2.464220 2.497407 1.491510 7 C 2.719308 3.046240 2.925966 2.884129 2.505737 8 C 2.271431 2.953840 2.827026 2.413836 2.730237 9 C 2.822923 3.939085 2.872398 1.390959 2.397018 10 H 3.948054 5.307263 3.138856 1.083732 2.175693 11 H 3.606650 4.671080 2.231720 2.179766 1.093239 12 H 2.768426 3.099075 3.701249 3.399290 3.817981 13 H 3.528494 4.628577 3.738643 2.157159 3.393792 14 C 4.103190 4.450763 3.409924 3.665026 2.465883 15 H 4.686308 4.738022 4.246979 4.579693 3.473873 16 H 4.736377 5.192041 3.755862 4.030741 2.733806 17 C 3.628614 3.439574 4.072881 4.203645 3.770611 18 H 4.021851 3.644934 4.767288 4.852629 4.638894 19 H 4.378027 4.062887 4.634895 4.903310 4.231890 6 7 8 9 10 6 C 0.000000 7 C 1.486853 0.000000 8 C 2.500639 1.479517 0.000000 9 C 2.867831 2.483861 1.405255 0.000000 10 H 3.457846 3.961666 3.406220 2.164819 0.000000 11 H 2.216535 3.488582 3.813485 3.389285 2.513641 12 H 3.477923 2.190281 1.090460 2.162561 4.307748 13 H 3.951668 3.449107 2.166566 1.090400 2.507811 14 C 1.338961 2.499824 3.768319 4.182734 4.494497 15 H 2.134128 2.790346 4.231893 4.885506 5.468357 16 H 2.136050 3.497443 4.636170 4.828608 4.668686 17 C 2.489501 1.340934 2.465220 3.667240 5.272070 18 H 3.487576 2.133643 2.735577 4.040042 5.905904 19 H 2.777956 2.137825 3.470018 4.579236 5.950367 11 12 13 14 15 11 H 0.000000 12 H 4.896876 0.000000 13 H 4.301525 2.488436 0.000000 14 C 2.695014 4.662427 5.256764 0.000000 15 H 3.775039 4.959855 5.937865 1.082118 0.000000 16 H 2.514511 5.601793 5.886342 1.080653 1.804457 17 C 4.670277 2.671226 4.504525 2.978121 2.749049 18 H 5.606857 2.488224 4.686087 4.058012 3.777267 19 H 4.969736 3.749728 5.477554 2.748685 2.145328 16 17 18 19 16 H 0.000000 17 C 4.058645 0.000000 18 H 5.138509 1.079906 0.000000 19 H 3.778182 1.079277 1.800622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996403 1.1123924 0.9420325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1670610559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000195 0.000032 0.000087 Rot= 1.000000 0.000019 0.000044 0.000031 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) = 0.754127049845E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.01D-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 16 -0.003604606 -0.000299959 0.009641426 2 8 -0.001397739 0.000126465 -0.000201790 3 8 -0.013484019 -0.005921109 0.003373376 4 6 0.002061674 0.000090860 0.002274706 5 6 0.012135802 0.005491736 -0.006929703 6 6 0.000024871 0.000802056 -0.000343318 7 6 -0.000120272 0.000392905 0.000137734 8 6 0.006405279 0.001871006 -0.007853220 9 6 -0.000412726 -0.002494651 -0.000965185 10 1 -0.000724701 0.000099676 0.000168152 11 1 0.000437706 0.000117763 -0.000190694 12 1 0.000146203 -0.000058205 -0.000226882 13 1 -0.000600381 0.000213204 0.000353972 14 6 -0.000400968 -0.000407240 0.000203932 15 1 -0.000197355 -0.000119838 0.000147441 16 1 0.000064725 0.000000649 -0.000057621 17 6 -0.000276982 0.000081062 0.000378358 18 1 0.000031352 0.000022875 -0.000008923 19 1 -0.000087863 -0.000009253 0.000098238 ------------------------------------------------------------------- Cartesian Forces: Max 0.013484019 RMS 0.003473671 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 = 0.000004241 at pt 70 Maximum DWI gradient std dev = 0.011289400 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 0.61009 # 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 16 0 1.562844 0.123248 -0.400557 2 8 0 1.829672 1.513069 -0.616437 3 8 0 0.687920 -0.836701 -1.181136 4 6 0 -0.430713 -2.050988 0.606964 5 6 0 -0.880669 -1.358293 -0.558409 6 6 0 -1.466406 0.003706 -0.375485 7 6 0 -0.823731 0.805466 0.699137 8 6 0 0.260302 0.109516 1.427325 9 6 0 0.166247 -1.292909 1.595548 10 1 0 -0.427275 -3.134038 0.630077 11 1 0 -1.207076 -1.929336 -1.433008 12 1 0 0.785888 0.699017 2.179459 13 1 0 0.662358 -1.769679 2.441038 14 6 0 -2.455918 0.446023 -1.160540 15 1 0 -2.888112 1.434240 -1.070539 16 1 0 -2.904813 -0.142846 -1.947657 17 6 0 -1.166085 2.071545 0.976895 18 1 0 -0.692178 2.656707 1.750919 19 1 0 -1.933814 2.614844 0.447687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431574 0.000000 3 O 1.515354 2.672808 0.000000 4 C 3.117157 4.394150 2.433749 0.000000 5 C 2.861929 3.948929 1.766442 1.428419 0.000000 6 C 3.031712 3.633231 2.448770 2.501925 1.493850 7 C 2.714865 3.044994 2.918429 2.884837 2.503301 8 C 2.244539 2.934254 2.807534 2.412109 2.720186 9 C 2.817875 3.941241 2.861860 1.381427 2.395796 10 H 3.953820 5.314434 3.130800 1.083302 2.184339 11 H 3.598821 4.662486 2.201885 2.186098 1.094329 12 H 2.755296 3.093413 3.696164 3.393433 3.808656 13 H 3.531105 4.635430 3.740487 2.153547 3.398066 14 C 4.102707 4.449822 3.395514 3.668867 2.469721 15 H 4.688133 4.740244 4.237618 4.582536 3.477117 16 H 4.735429 5.189369 3.738545 4.035872 2.739430 17 C 3.624954 3.438774 4.068455 4.203914 3.768608 18 H 4.016515 3.643077 4.765030 4.851741 4.635596 19 H 4.376550 4.063262 4.630303 4.904555 4.231685 6 7 8 9 10 6 C 0.000000 7 C 1.486830 0.000000 8 C 2.498567 1.479774 0.000000 9 C 2.869100 2.487325 1.415607 0.000000 10 H 3.454907 3.960004 3.410133 2.161980 0.000000 11 H 2.218616 3.488859 3.806786 3.385736 2.513109 12 H 3.476208 2.189419 1.090623 2.166259 4.308673 13 H 3.950864 3.445874 2.172702 1.090086 2.515622 14 C 1.338316 2.500327 3.766714 4.182780 4.487598 15 H 2.133255 2.790839 4.231635 4.886151 5.460492 16 H 2.135935 3.497959 4.633804 4.827872 4.661559 17 C 2.488992 1.340638 2.467190 3.671157 5.269176 18 H 3.487039 2.133224 2.738634 4.044812 5.904167 19 H 2.777431 2.137606 3.471383 4.582398 5.945802 11 12 13 14 15 11 H 0.000000 12 H 4.891837 0.000000 13 H 4.304475 2.485587 0.000000 14 C 2.697438 4.661427 5.253983 0.000000 15 H 3.777686 4.959972 5.933136 1.082343 0.000000 16 H 2.517681 5.600276 5.884890 1.080660 1.804665 17 C 4.670799 2.672114 4.499101 2.979030 2.750186 18 H 5.606630 2.490155 4.680162 4.058879 3.778516 19 H 4.971391 3.750494 5.471525 2.750050 2.146980 16 17 18 19 16 H 0.000000 17 C 4.059520 0.000000 18 H 5.139330 1.079869 0.000000 19 H 3.779599 1.079186 1.800507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011368 1.1171615 0.9443400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4243200134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482976644264E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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=1.38D-02 Max=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.43D-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 16 -0.005235537 -0.000395535 0.015469574 2 8 -0.002177127 0.000400348 -0.000352156 3 8 -0.020875406 -0.009420714 0.004458561 4 6 0.002955081 0.000103483 0.003170365 5 6 0.018864468 0.008393206 -0.010483099 6 6 -0.000057992 0.001204915 -0.000425378 7 6 -0.000357905 0.000576280 0.000217654 8 6 0.009982455 0.002681779 -0.012267316 9 6 -0.000446952 -0.003520445 -0.001216928 10 1 -0.001178643 0.000127071 0.000263571 11 1 0.000614462 0.000181458 -0.000245425 12 1 0.000238101 -0.000080591 -0.000359943 13 1 -0.000948511 0.000337698 0.000618779 14 6 -0.000664504 -0.000587397 0.000301662 15 1 -0.000304199 -0.000178211 0.000218420 16 1 0.000102812 0.000003554 -0.000094178 17 6 -0.000428356 0.000145213 0.000595910 18 1 0.000055140 0.000041809 -0.000020659 19 1 -0.000137387 -0.000013920 0.000150585 ------------------------------------------------------------------- Cartesian Forces: Max 0.020875406 RMS 0.005380392 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 = 0.000004346 at pt 26 Maximum DWI gradient std dev = 0.006963967 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.91515 # 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 16 0 1.560450 0.123065 -0.393153 2 8 0 1.827601 1.513516 -0.616794 3 8 0 0.668384 -0.845618 -1.177303 4 6 0 -0.426999 -2.050705 0.611037 5 6 0 -0.857134 -1.347796 -0.571470 6 6 0 -1.466508 0.005194 -0.375960 7 6 0 -0.824230 0.806155 0.699398 8 6 0 0.272841 0.112870 1.411898 9 6 0 0.165623 -1.297313 1.593925 10 1 0 -0.445164 -3.133174 0.634079 11 1 0 -1.198484 -1.926817 -1.436723 12 1 0 0.789569 0.698040 2.174016 13 1 0 0.648551 -1.765067 2.451403 14 6 0 -2.456772 0.445284 -1.160163 15 1 0 -2.892727 1.431765 -1.067297 16 1 0 -2.903299 -0.142853 -1.949160 17 6 0 -1.166628 2.071746 0.977663 18 1 0 -0.691325 2.657307 1.750513 19 1 0 -1.935801 2.614555 0.450063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.433436 0.000000 3 O 1.532652 2.687651 0.000000 4 C 3.111853 4.392547 2.418731 0.000000 5 C 2.835479 3.923897 1.716514 1.441326 0.000000 6 C 3.029301 3.631004 2.433884 2.506284 1.496710 7 C 2.710531 3.043834 2.911745 2.885697 2.501138 8 C 2.217262 2.914563 2.789106 2.410852 2.710006 9 C 2.812739 3.943376 2.852456 1.372906 2.395311 10 H 3.959897 5.321830 3.123140 1.082866 2.193317 11 H 3.592043 4.654607 2.172898 2.191771 1.095650 12 H 2.741388 3.087253 3.691735 3.387999 3.799311 13 H 3.533851 4.642531 3.743432 2.150661 3.402787 14 C 4.102463 4.448845 3.381319 3.672477 2.473972 15 H 4.690198 4.742482 4.228485 4.585217 3.480724 16 H 4.734652 5.186538 3.721097 4.040616 2.745307 17 C 3.621250 3.437924 4.064746 4.204291 3.766811 18 H 4.011007 3.641070 4.763549 4.851150 4.632489 19 H 4.375192 4.063700 4.626326 4.905817 4.231699 6 7 8 9 10 6 C 0.000000 7 C 1.486760 0.000000 8 C 2.496670 1.480495 0.000000 9 C 2.870683 2.490896 1.425919 0.000000 10 H 3.451474 3.958064 3.414283 2.159804 0.000000 11 H 2.220298 3.488870 3.799968 3.382587 2.512172 12 H 3.474520 2.188728 1.090989 2.169619 4.309776 13 H 3.949845 3.442351 2.179076 1.089624 2.524004 14 C 1.337639 2.500677 3.765206 4.183133 4.480093 15 H 2.132406 2.791286 4.231632 4.887072 5.451964 16 H 2.135708 3.498286 4.631411 4.827476 4.653770 17 C 2.488545 1.340294 2.469378 3.674946 5.265904 18 H 3.486618 2.132902 2.741977 4.049432 5.902262 19 H 2.776925 2.137304 3.472989 4.585533 5.940727 11 12 13 14 15 11 H 0.000000 12 H 4.886682 0.000000 13 H 4.307577 2.482685 0.000000 14 C 2.699378 4.660403 5.250913 0.000000 15 H 3.779816 4.960218 5.928037 1.082508 0.000000 16 H 2.520222 5.598656 5.883211 1.080652 1.804775 17 C 4.671057 2.673020 4.493096 2.979957 2.751518 18 H 5.606236 2.492213 4.673746 4.059788 3.779971 19 H 4.972691 3.751357 5.464917 2.751358 2.148739 16 17 18 19 16 H 0.000000 17 C 4.060390 0.000000 18 H 5.140166 1.079858 0.000000 19 H 3.780955 1.079180 1.800478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025342 1.1217092 0.9465092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6707981800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105564196042E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.38D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.50D-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 16 -0.006462808 -0.000448164 0.020986349 2 8 -0.002955673 0.000611488 -0.000547871 3 8 -0.026665720 -0.012313804 0.004667689 4 6 0.003476524 0.000080880 0.003593248 5 6 0.024153665 0.010632134 -0.013160615 6 6 -0.000104788 0.001499653 -0.000506812 7 6 -0.000573683 0.000743561 0.000192667 8 6 0.013071054 0.003273643 -0.016035730 9 6 -0.000299837 -0.004071658 -0.001211450 10 1 -0.001598076 0.000174533 0.000335226 11 1 0.000707101 0.000233295 -0.000265366 12 1 0.000357659 -0.000088388 -0.000516263 13 1 -0.001273001 0.000472463 0.000859343 14 6 -0.000913538 -0.000772459 0.000426177 15 1 -0.000409721 -0.000239324 0.000282717 16 1 0.000144413 0.000003389 -0.000127957 17 6 -0.000543382 0.000174968 0.000851601 18 1 0.000083971 0.000062636 -0.000035814 19 1 -0.000194160 -0.000028846 0.000212860 ------------------------------------------------------------------- Cartesian Forces: Max 0.026665720 RMS 0.006934057 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 = 0.000008492 at pt 27 Maximum DWI gradient std dev = 0.005784860 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.22022 # 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 16 0 1.558109 0.122887 -0.385254 2 8 0 1.825351 1.513970 -0.617240 3 8 0 0.649043 -0.854621 -1.174275 4 6 0 -0.423649 -2.050473 0.614554 5 6 0 -0.833757 -1.337486 -0.584190 6 6 0 -1.466599 0.006639 -0.376449 7 6 0 -0.824793 0.806878 0.699524 8 6 0 0.285723 0.116065 1.396105 9 6 0 0.165309 -1.301208 1.592676 10 1 0 -0.464135 -3.131869 0.638024 11 1 0 -1.190786 -1.924242 -1.439845 12 1 0 0.794121 0.697231 2.167661 13 1 0 0.633846 -1.759756 2.462281 14 6 0 -2.457687 0.444492 -1.159716 15 1 0 -2.897683 1.429014 -1.063940 16 1 0 -2.901573 -0.142882 -1.950741 17 6 0 -1.167159 2.071907 0.978552 18 1 0 -0.690272 2.658039 1.750009 19 1 0 -1.938135 2.614082 0.452776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435391 0.000000 3 O 1.550637 2.702630 0.000000 4 C 3.106521 4.390964 2.404296 0.000000 5 C 2.809500 3.899071 1.667350 1.453797 0.000000 6 C 3.026953 3.628631 2.419553 2.510287 1.500106 7 C 2.706069 3.042550 2.905838 2.886623 2.499260 8 C 2.189122 2.894503 2.771477 2.409962 2.699558 9 C 2.807160 3.945211 2.844197 1.365647 2.395453 10 H 3.966107 5.329283 3.116000 1.082409 2.202326 11 H 3.585989 4.647049 2.144665 2.196586 1.097223 12 H 2.725972 3.079963 3.687523 3.383043 3.789821 13 H 3.536533 4.649776 3.747538 2.148699 3.407808 14 C 4.102418 4.447750 3.367444 3.675622 2.478674 15 H 4.692618 4.744872 4.219766 4.587485 3.484749 16 H 4.733935 5.183358 3.703558 4.044719 2.751437 17 C 3.617420 3.436999 4.061750 4.204678 3.765273 18 H 4.005191 3.638835 4.762770 4.850817 4.629610 19 H 4.374022 4.064358 4.623060 4.906925 4.232002 6 7 8 9 10 6 C 0.000000 7 C 1.486612 0.000000 8 C 2.494906 1.481787 0.000000 9 C 2.872463 2.494403 1.435898 0.000000 10 H 3.447365 3.955703 3.418486 2.158444 0.000000 11 H 2.221527 3.488534 3.792828 3.379845 2.510762 12 H 3.472789 2.188225 1.091568 2.172503 4.311032 13 H 3.948469 3.438393 2.185549 1.089039 2.533016 14 C 1.336966 2.500888 3.763826 4.183687 4.471742 15 H 2.131618 2.791726 4.231989 4.888112 5.442471 16 H 2.135393 3.498424 4.628962 4.827349 4.645090 17 C 2.488177 1.339914 2.471949 3.678386 5.262080 18 H 3.486320 2.132700 2.745805 4.053690 5.900058 19 H 2.776458 2.136914 3.474983 4.588393 5.934893 11 12 13 14 15 11 H 0.000000 12 H 4.881196 0.000000 13 H 4.310792 2.479773 0.000000 14 C 2.700817 4.659352 5.247394 0.000000 15 H 3.781418 4.960662 5.922346 1.082614 0.000000 16 H 2.522112 5.596890 5.881177 1.080632 1.804796 17 C 4.671018 2.674010 4.486280 2.980961 2.753143 18 H 5.605620 2.494519 4.666640 4.060793 3.781729 19 H 4.973623 3.752382 5.457441 2.752669 2.150708 16 17 18 19 16 H 0.000000 17 C 4.061310 0.000000 18 H 5.141066 1.079869 0.000000 19 H 3.782322 1.079259 1.800530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039518 1.1261019 0.9485955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9135096659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347149687747E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007299924 -0.000598383 0.025574701 2 8 -0.003714803 0.000638611 -0.000789902 3 8 -0.029650230 -0.013923710 0.003954075 4 6 0.003521158 0.000121690 0.003426993 5 6 0.026971794 0.011738288 -0.014418449 6 6 -0.000043304 0.001661377 -0.000605193 7 6 -0.000662263 0.000881894 0.000026356 8 6 0.015324621 0.003487904 -0.018733524 9 6 -0.000006983 -0.003955148 -0.001030777 10 1 -0.001923087 0.000244552 0.000375157 11 1 0.000720087 0.000270543 -0.000254389 12 1 0.000508948 -0.000077238 -0.000694331 13 1 -0.001531552 0.000607181 0.001032592 14 6 -0.001134887 -0.000969883 0.000571218 15 1 -0.000510748 -0.000302427 0.000341755 16 1 0.000186694 -0.000001159 -0.000157066 17 6 -0.000612820 0.000150816 0.001144074 18 1 0.000117276 0.000082268 -0.000053102 19 1 -0.000259977 -0.000057177 0.000289810 ------------------------------------------------------------------- Cartesian Forces: Max 0.029650230 RMS 0.007882421 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 = 0.000010613 at pt 28 Maximum DWI gradient std dev = 0.004915125 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52529 # 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 16 0 1.555729 0.122651 -0.376643 2 8 0 1.822785 1.514335 -0.617819 3 8 0 0.630179 -0.863532 -1.172182 4 6 0 -0.420701 -2.050175 0.617447 5 6 0 -0.810827 -1.327500 -0.596429 6 6 0 -1.466589 0.008063 -0.376999 7 6 0 -0.825317 0.807658 0.699442 8 6 0 0.299207 0.119056 1.379642 9 6 0 0.165308 -1.304448 1.591708 10 1 0 -0.484439 -3.129938 0.641960 11 1 0 -1.183878 -1.921568 -1.442478 12 1 0 0.800001 0.696669 2.159906 13 1 0 0.618004 -1.753506 2.473720 14 6 0 -2.458708 0.443583 -1.159169 15 1 0 -2.903252 1.425810 -1.060261 16 1 0 -2.899556 -0.142976 -1.952460 17 6 0 -1.167689 2.072002 0.979640 18 1 0 -0.688933 2.658907 1.749381 19 1 0 -1.941030 2.613305 0.456132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437453 0.000000 3 O 1.569103 2.717330 0.000000 4 C 3.100913 4.389174 2.390658 0.000000 5 C 2.784211 3.874584 1.619647 1.465590 0.000000 6 C 3.024489 3.625856 2.405915 2.513791 1.503962 7 C 2.701216 3.040890 2.900745 2.887499 2.497677 8 C 2.159489 2.873665 2.754420 2.409309 2.688784 9 C 2.800765 3.946490 2.837182 1.359668 2.396104 10 H 3.972300 5.336629 3.109675 1.081920 2.211090 11 H 3.580542 4.639560 2.117381 2.200516 1.099038 12 H 2.708265 3.070900 3.683189 3.378527 3.780133 13 H 3.538906 4.657027 3.752973 2.147712 3.413042 14 C 4.102566 4.446432 3.354093 3.678134 2.483732 15 H 4.695537 4.747528 4.211739 4.589143 3.489140 16 H 4.733215 5.179620 3.686063 4.048031 2.757663 17 C 3.613374 3.435958 4.059560 4.204940 3.764034 18 H 3.998884 3.636263 4.762684 4.850636 4.626999 19 H 4.373121 4.065392 4.620705 4.907695 4.232633 6 7 8 9 10 6 C 0.000000 7 C 1.486374 0.000000 8 C 2.493220 1.483712 0.000000 9 C 2.874296 2.497693 1.445428 0.000000 10 H 3.442375 3.952742 3.422607 2.157917 0.000000 11 H 2.222307 3.487845 3.785242 3.377488 2.508836 12 H 3.470950 2.187906 1.092356 2.174892 4.312409 13 H 3.946549 3.433774 2.192059 1.088362 2.542694 14 C 1.336326 2.500990 3.762576 4.184303 4.462270 15 H 2.130928 2.792218 4.232786 4.889100 5.431671 16 H 2.135015 3.498394 4.626409 4.827373 4.635272 17 C 2.487901 1.339513 2.475033 3.681294 5.257475 18 H 3.486146 2.132626 2.750267 4.057433 5.897366 19 H 2.776056 2.136440 3.477472 4.590749 5.927987 11 12 13 14 15 11 H 0.000000 12 H 4.875255 0.000000 13 H 4.314120 2.476885 0.000000 14 C 2.701740 4.658271 5.243209 0.000000 15 H 3.782496 4.961371 5.915768 1.082669 0.000000 16 H 2.523296 5.594934 5.878614 1.080607 1.804750 17 C 4.670709 2.675140 4.478335 2.982110 2.755165 18 H 5.604791 2.497164 4.658555 4.061948 3.783890 19 H 4.974241 3.753610 5.448702 2.754066 2.153012 16 17 18 19 16 H 0.000000 17 C 4.062352 0.000000 18 H 5.142084 1.079892 0.000000 19 H 3.783804 1.079410 1.800645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055130 1.1303896 0.9506426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1575240361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833403704274E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.20D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-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 16 -0.007707920 -0.000890685 0.028902414 2 8 -0.004444549 0.000433593 -0.001066647 3 8 -0.029244934 -0.013940691 0.002348953 4 6 0.003136759 0.000289840 0.002826561 5 6 0.026755187 0.011528650 -0.014106148 6 6 0.000127573 0.001692197 -0.000712185 7 6 -0.000552366 0.000979159 -0.000266258 8 6 0.016590811 0.003336142 -0.020214341 9 6 0.000337418 -0.003234721 -0.000829214 10 1 -0.002117112 0.000331191 0.000388082 11 1 0.000655389 0.000283409 -0.000220071 12 1 0.000676703 -0.000047625 -0.000875930 13 1 -0.001697037 0.000732409 0.001112745 14 6 -0.001322810 -0.001178281 0.000723057 15 1 -0.000599246 -0.000363558 0.000393451 16 1 0.000223260 -0.000010768 -0.000178219 17 6 -0.000638380 0.000061301 0.001461687 18 1 0.000153264 0.000096339 -0.000069794 19 1 -0.000332010 -0.000097899 0.000381855 ------------------------------------------------------------------- Cartesian Forces: Max 0.029244934 RMS 0.008129242 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 = 0.000011149 at pt 19 Maximum DWI gradient std dev = 0.004631647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83031 # 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 16 0 1.553247 0.122292 -0.367002 2 8 0 1.819706 1.514504 -0.618597 3 8 0 0.612267 -0.872124 -1.171327 4 6 0 -0.418198 -2.049670 0.619738 5 6 0 -0.788906 -1.318039 -0.608018 6 6 0 -1.466403 0.009489 -0.377652 7 6 0 -0.825664 0.808524 0.699059 8 6 0 0.313625 0.121847 1.362091 9 6 0 0.165606 -1.306904 1.590874 10 1 0 -0.506412 -3.127156 0.646032 11 1 0 -1.177860 -1.918856 -1.444687 12 1 0 0.807711 0.696460 2.150209 13 1 0 0.600714 -1.745966 2.485762 14 6 0 -2.459897 0.442476 -1.158481 15 1 0 -2.909732 1.421947 -1.056044 16 1 0 -2.897184 -0.143198 -1.954366 17 6 0 -1.168233 2.071986 0.981029 18 1 0 -0.687182 2.659904 1.748602 19 1 0 -1.944762 2.612058 0.460546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439638 0.000000 3 O 1.587843 2.731193 0.000000 4 C 3.094782 4.386916 2.378316 0.000000 5 C 2.760131 3.850749 1.574624 1.476515 0.000000 6 C 3.021775 3.622380 2.393330 2.516676 1.508112 7 C 2.695667 3.038520 2.896648 2.888182 2.496412 8 C 2.127540 2.851473 2.737768 2.408763 2.677719 9 C 2.793103 3.946917 2.831659 1.354856 2.397154 10 H 3.978360 5.343700 3.104739 1.081411 2.219313 11 H 3.575841 4.632040 2.091633 2.203644 1.101036 12 H 2.687349 3.059349 3.678486 3.374378 3.770306 13 H 3.540616 4.664081 3.760057 2.147664 3.418427 14 C 4.102961 4.444741 3.341636 3.679863 2.488902 15 H 4.699156 4.750527 4.204822 4.590001 3.493730 16 H 4.732499 5.175065 3.668886 4.050435 2.763646 17 C 3.609010 3.434730 4.058399 4.204894 3.763141 18 H 3.991839 3.633189 4.763379 4.850440 4.624720 19 H 4.372624 4.066988 4.619624 4.907896 4.233614 6 7 8 9 10 6 C 0.000000 7 C 1.486038 0.000000 8 C 2.491552 1.486310 0.000000 9 C 2.876011 2.500598 1.454503 0.000000 10 H 3.436285 3.948964 3.426547 2.158160 0.000000 11 H 2.222686 3.486874 3.777168 3.375503 2.506379 12 H 3.468948 2.187763 1.093357 2.176837 4.313874 13 H 3.943822 3.428160 2.198586 1.087620 2.553041 14 C 1.335741 2.501032 3.761451 4.184800 4.451365 15 H 2.130364 2.792850 4.234108 4.889837 5.419165 16 H 2.134590 3.498233 4.623682 4.827383 4.624053 17 C 2.487733 1.339103 2.478740 3.683468 5.251791 18 H 3.486092 2.132680 2.755492 4.060503 5.893929 19 H 2.775746 2.135884 3.480552 4.592336 5.919614 11 12 13 14 15 11 H 0.000000 12 H 4.868844 0.000000 13 H 4.317597 2.474043 0.000000 14 C 2.702115 4.657166 5.238046 0.000000 15 H 3.783040 4.962436 5.907900 1.082685 0.000000 16 H 2.523650 5.592746 5.875278 1.080587 1.804666 17 C 4.670226 2.676454 4.468797 2.983488 2.757723 18 H 5.603829 2.500220 4.649061 4.063328 3.786595 19 H 4.974659 3.755074 5.438135 2.755666 2.155823 16 17 18 19 16 H 0.000000 17 C 4.063602 0.000000 18 H 5.143293 1.079919 0.000000 19 H 3.785544 1.079619 1.800802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073524 1.1345964 0.9526804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4051798891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 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) = -0.130978941100E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-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 16 -0.007573096 -0.001311888 0.030790520 2 8 -0.005137296 0.000009677 -0.001361654 3 8 -0.025473881 -0.012372224 -0.000010948 4 6 0.002422835 0.000591056 0.002045684 5 6 0.023457379 0.010056995 -0.012385768 6 6 0.000355690 0.001610821 -0.000806924 7 6 -0.000213827 0.001031294 -0.000651422 8 6 0.016816026 0.002930915 -0.020457230 9 6 0.000639650 -0.002092135 -0.000740127 10 1 -0.002159512 0.000422811 0.000386926 11 1 0.000517939 0.000262090 -0.000170506 12 1 0.000833653 -0.000003379 -0.001031262 13 1 -0.001750887 0.000838476 0.001086646 14 6 -0.001477223 -0.001384668 0.000867732 15 1 -0.000663557 -0.000415767 0.000431227 16 1 0.000245395 -0.000025866 -0.000186388 17 6 -0.000624443 -0.000100566 0.001790073 18 1 0.000189263 0.000100423 -0.000082609 19 1 -0.000404109 -0.000148065 0.000486031 ------------------------------------------------------------------- Cartesian Forces: Max 0.030790520 RMS 0.007717112 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= -0.0008606157 Current lowest Hessian eigenvalue = 0.0001211694 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010574 at pt 19 Maximum DWI gradient std dev = 0.005029903 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30492 NET REACTION COORDINATE UP TO THIS POINT = 2.13524 # 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 16 0 1.550662 0.121719 -0.355912 2 8 0 1.815811 1.514329 -0.619675 3 8 0 0.596110 -0.880040 -1.172238 4 6 0 -0.416249 -2.048774 0.621490 5 6 0 -0.768974 -1.309451 -0.618703 6 6 0 -1.465981 0.010942 -0.378455 7 6 0 -0.825625 0.809519 0.698232 8 6 0 0.329333 0.124484 1.342984 9 6 0 0.166191 -1.308378 1.589967 10 1 0 -0.530375 -3.123250 0.650538 11 1 0 -1.173077 -1.916284 -1.446487 12 1 0 0.817821 0.696758 2.137976 13 1 0 0.581695 -1.736645 2.498352 14 6 0 -2.461351 0.441064 -1.157588 15 1 0 -2.917454 1.417181 -1.051068 16 1 0 -2.894433 -0.143652 -1.956469 17 6 0 -1.168803 2.071774 0.982884 18 1 0 -0.684833 2.660994 1.747656 19 1 0 -1.949720 2.610094 0.466639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441956 0.000000 3 O 1.606574 2.743356 0.000000 4 C 3.087895 4.383867 2.368179 0.000000 5 C 2.738251 3.828165 1.534356 1.486302 0.000000 6 C 3.018760 3.617805 2.382469 2.518780 1.512274 7 C 2.689058 3.034933 2.893890 2.888481 2.495508 8 C 2.092343 2.827245 2.721504 2.408215 2.666583 9 C 2.783591 3.946066 2.828087 1.351062 2.398490 10 H 3.984153 5.350249 3.102172 1.080910 2.226605 11 H 3.572333 4.624519 2.068583 2.206099 1.103074 12 H 2.662180 3.044510 3.673277 3.370549 3.760594 13 H 3.541078 4.670542 3.769246 2.148471 3.423862 14 C 4.103769 4.442450 3.330705 3.680605 2.493760 15 H 4.703778 4.753876 4.199648 4.589807 3.498204 16 H 4.731921 5.169363 3.652557 4.051760 2.768805 17 C 3.604245 3.433200 4.058655 4.204267 3.762662 18 H 3.983761 3.629368 4.765030 4.849979 4.622895 19 H 4.372789 4.069399 4.620412 4.907196 4.234969 6 7 8 9 10 6 C 0.000000 7 C 1.485609 0.000000 8 C 2.489858 1.489600 0.000000 9 C 2.877372 2.502874 1.463116 0.000000 10 H 3.428898 3.944125 3.430212 2.159048 0.000000 11 H 2.222765 3.485764 3.768703 3.373906 2.503467 12 H 3.466773 2.187805 1.094591 2.178418 4.315387 13 H 3.939930 3.421101 2.205077 1.086840 2.563940 14 C 1.335222 2.501085 3.760452 4.184923 4.438729 15 H 2.129952 2.793752 4.236057 4.890052 5.404547 16 H 2.134128 3.497990 4.620709 4.827133 4.611210 17 C 2.487687 1.338688 2.483148 3.684588 5.244646 18 H 3.486160 2.132855 2.761552 4.062637 5.889397 19 H 2.775569 2.135251 3.484297 4.592752 5.909280 11 12 13 14 15 11 H 0.000000 12 H 4.862102 0.000000 13 H 4.321256 2.471250 0.000000 14 C 2.701888 4.656081 5.231486 0.000000 15 H 3.783014 4.963999 5.898224 1.082673 0.000000 16 H 2.522969 5.590312 5.870820 1.080585 1.804572 17 C 4.669740 2.677981 4.457010 2.985216 2.761020 18 H 5.602892 2.503705 4.637549 4.065040 3.790056 19 H 4.975071 3.756795 5.424948 2.757639 2.159395 16 17 18 19 16 H 0.000000 17 C 4.065182 0.000000 18 H 5.144794 1.079946 0.000000 19 H 3.787750 1.079875 1.800982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096273 1.1386968 0.9547244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6548899183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 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) = -0.173968352918E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.40D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.40D-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 16 -0.006721864 -0.001837609 0.031055329 2 8 -0.005774675 -0.000573125 -0.001658723 3 8 -0.019086658 -0.009531746 -0.002766819 4 6 0.001477005 0.000984272 0.001309808 5 6 0.017731201 0.007627305 -0.009697230 6 6 0.000563533 0.001437127 -0.000869354 7 6 0.000336577 0.001043480 -0.001092944 8 6 0.015959627 0.002419434 -0.019434083 9 6 0.000831829 -0.000733338 -0.000831514 10 1 -0.002039808 0.000503086 0.000386398 11 1 0.000327430 0.000204971 -0.000114325 12 1 0.000942342 0.000049541 -0.001120321 13 1 -0.001676626 0.000912325 0.000950322 14 6 -0.001602779 -0.001561914 0.000992898 15 1 -0.000689273 -0.000449156 0.000444454 16 1 0.000242379 -0.000046770 -0.000174652 17 6 -0.000574744 -0.000334932 0.002112617 18 1 0.000221285 0.000090445 -0.000087421 19 1 -0.000466784 -0.000203396 0.000595564 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055329 RMS 0.006822781 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 = 0.000008960 at pt 33 Maximum DWI gradient std dev = 0.005890466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 2.43992 # 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 16 0 1.548129 0.120788 -0.342990 2 8 0 1.810673 1.513598 -0.621207 3 8 0 0.582909 -0.886705 -1.175603 4 6 0 -0.415107 -2.047240 0.622785 5 6 0 -0.752464 -1.302272 -0.628117 6 6 0 -1.465285 0.012420 -0.379460 7 6 0 -0.824880 0.810701 0.696733 8 6 0 0.346438 0.127051 1.322149 9 6 0 0.167033 -1.308532 1.588698 10 1 0 -0.556238 -3.117938 0.655952 11 1 0 -1.170069 -1.914164 -1.447868 12 1 0 0.830714 0.697791 2.122860 13 1 0 0.561099 -1.725028 2.511062 14 6 0 -2.463211 0.439217 -1.156401 15 1 0 -2.926666 1.411300 -1.045202 16 1 0 -2.891443 -0.144525 -1.958641 17 6 0 -1.169406 2.071219 0.985444 18 1 0 -0.681646 2.662059 1.746584 19 1 0 -1.956397 2.607066 0.475281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444388 0.000000 3 O 1.624788 2.752493 0.000000 4 C 3.080156 4.379633 2.361584 0.000000 5 C 2.720133 3.807735 1.501885 1.494504 0.000000 6 C 3.015582 3.611631 2.374315 2.519835 1.516034 7 C 2.681077 3.029385 2.892871 2.888116 2.495021 8 C 2.053482 2.800559 2.705991 2.407614 2.655953 9 C 2.771606 3.943305 2.827058 1.348171 2.399955 10 H 3.989434 5.355794 3.103329 1.080468 2.232482 11 H 3.570767 4.617114 2.050056 2.208004 1.104897 12 H 2.632116 3.025850 3.667682 3.367119 3.751610 13 H 3.539333 4.675601 3.780841 2.149974 3.429084 14 C 4.105348 4.439236 3.322241 3.680042 2.497704 15 H 4.709810 4.757376 4.197017 4.588204 3.502084 16 H 4.731862 5.162170 3.638008 4.051706 2.772346 17 C 3.599154 3.431201 4.060794 4.202641 3.762693 18 H 3.974453 3.624508 4.767809 4.848862 4.621703 19 H 4.374111 4.072932 4.623844 4.905089 4.236729 6 7 8 9 10 6 C 0.000000 7 C 1.485113 0.000000 8 C 2.488163 1.493489 0.000000 9 C 2.878024 2.504125 1.471099 0.000000 10 H 3.420173 3.938024 3.433452 2.160344 0.000000 11 H 2.222695 3.484732 3.760232 3.372738 2.500384 12 H 3.464527 2.188054 1.096086 2.179709 4.316855 13 H 3.934473 3.412133 2.211287 1.086054 2.574893 14 C 1.334785 2.501247 3.759626 4.184302 4.424310 15 H 2.129721 2.795096 4.238733 4.889365 5.387657 16 H 2.133629 3.497735 4.617490 4.826262 4.596788 17 C 2.487801 1.338266 2.488160 3.684114 5.235636 18 H 3.486364 2.133126 2.768279 4.063345 5.883329 19 H 2.775601 2.134549 3.488654 4.591357 5.896504 11 12 13 14 15 11 H 0.000000 12 H 4.855464 0.000000 13 H 4.325025 2.468490 0.000000 14 C 2.701032 4.655143 5.223093 0.000000 15 H 3.782392 4.966248 5.886262 1.082636 0.000000 16 H 2.521039 5.587719 5.864834 1.080614 1.804496 17 C 4.669505 2.679646 4.442257 2.987450 2.765317 18 H 5.602222 2.507423 4.623351 4.067225 3.794546 19 H 4.975775 3.758701 5.408256 2.760221 2.164058 16 17 18 19 16 H 0.000000 17 C 4.067255 0.000000 18 H 5.146728 1.079970 0.000000 19 H 3.790718 1.080163 1.801172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125018 1.1425668 0.9567718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8995628701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 0.000060 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) = -0.210176356398E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=3.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004994947 -0.002456006 0.029448720 2 8 -0.006307010 -0.001210338 -0.001945446 3 8 -0.011813448 -0.006110377 -0.005193771 4 6 0.000420462 0.001403087 0.000757467 5 6 0.011205714 0.004887234 -0.006799266 6 6 0.000681329 0.001186907 -0.000897049 7 6 0.001002004 0.001028364 -0.001543693 8 6 0.014000409 0.001956146 -0.017094561 9 6 0.000871337 0.000611830 -0.001080999 10 1 -0.001768167 0.000551425 0.000393180 11 1 0.000134191 0.000127258 -0.000064413 12 1 0.000956039 0.000103140 -0.001095166 13 1 -0.001465479 0.000932886 0.000718537 14 6 -0.001703650 -0.001672700 0.001089252 15 1 -0.000662713 -0.000452045 0.000422662 16 1 0.000203119 -0.000073229 -0.000135982 17 6 -0.000496492 -0.000620682 0.002402675 18 1 0.000242417 0.000063516 -0.000078744 19 1 -0.000505115 -0.000256415 0.000696598 ------------------------------------------------------------------- Cartesian Forces: Max 0.029448720 RMS 0.005729778 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 = 0.000006608 at pt 33 Maximum DWI gradient std dev = 0.006682399 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30429 NET REACTION COORDINATE UP TO THIS POINT = 2.74421 # 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 16 0 1.546117 0.119276 -0.328299 2 8 0 1.803821 1.512057 -0.623414 3 8 0 0.573723 -0.891451 -1.181802 4 6 0 -0.415160 -2.044777 0.623710 5 6 0 -0.740514 -1.296960 -0.636049 6 6 0 -1.464323 0.013868 -0.380738 7 6 0 -0.823062 0.812132 0.694273 8 6 0 0.364265 0.129704 1.300414 9 6 0 0.168030 -1.306956 1.586756 10 1 0 -0.582977 -3.111079 0.662758 11 1 0 -1.169094 -1.912804 -1.448929 12 1 0 0.845832 0.699817 2.105580 13 1 0 0.540122 -1.711022 2.522794 14 6 0 -2.465647 0.436829 -1.154816 15 1 0 -2.937249 1.404320 -1.038569 16 1 0 -2.888735 -0.146101 -1.960459 17 6 0 -1.170032 2.070125 0.988989 18 1 0 -0.677460 2.662814 1.745613 19 1 0 -1.965149 2.602640 0.487377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446839 0.000000 3 O 1.641824 2.757134 0.000000 4 C 3.071816 4.373816 2.359645 0.000000 5 C 2.707234 3.790036 1.479697 1.500692 0.000000 6 C 3.012742 3.603364 2.369586 2.519460 1.518998 7 C 2.671838 3.021044 2.893590 2.886745 2.494963 8 C 2.012359 2.772063 2.692217 2.407032 2.646847 9 C 2.756936 3.937955 2.828806 1.346086 2.401335 10 H 3.993799 5.359518 3.109198 1.080133 2.236682 11 H 3.571768 4.609704 2.037628 2.209449 1.106218 12 H 2.598307 3.004144 3.662385 3.364349 3.744348 13 H 3.534225 4.678012 3.794319 2.151854 3.433622 14 C 4.108312 4.434734 3.317051 3.677774 2.500246 15 H 4.717668 4.760431 4.197380 4.584798 3.504937 16 H 4.733105 5.153374 3.626358 4.049874 2.773697 17 C 3.594235 3.428569 4.064966 4.199485 3.763309 18 H 3.964214 3.618464 4.771584 4.846533 4.621266 19 H 4.377376 4.077789 4.630411 4.900974 4.238951 6 7 8 9 10 6 C 0.000000 7 C 1.484618 0.000000 8 C 2.486650 1.497618 0.000000 9 C 2.877531 2.503861 1.478003 0.000000 10 H 3.410418 3.930677 3.436066 2.161630 0.000000 11 H 2.222669 3.484011 3.752588 3.371992 2.497723 12 H 3.462532 2.188518 1.097829 2.180764 4.318120 13 H 3.927282 3.401186 2.216621 1.085306 2.584810 14 C 1.334445 2.501613 3.759107 4.182494 4.408591 15 H 2.129697 2.797001 4.242108 4.887341 5.368980 16 H 2.133087 3.497545 4.614258 4.824327 4.581363 17 C 2.488163 1.337830 2.493248 3.681359 5.224551 18 H 3.486752 2.133433 2.774894 4.061915 5.875316 19 H 2.776004 2.133797 3.493224 4.587377 5.881135 11 12 13 14 15 11 H 0.000000 12 H 4.849768 0.000000 13 H 4.328593 2.465699 0.000000 14 C 2.699691 4.654594 5.212747 0.000000 15 H 3.781281 4.969276 5.872033 1.082571 0.000000 16 H 2.517950 5.585271 5.857098 1.080681 1.804450 17 C 4.669814 2.681087 4.424280 2.990347 2.770801 18 H 5.602060 2.510648 4.606186 4.070026 3.800279 19 H 4.977171 3.760443 5.387670 2.763700 2.170129 16 17 18 19 16 H 0.000000 17 C 4.069993 0.000000 18 H 5.149244 1.079994 0.000000 19 H 3.794798 1.080462 1.801366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160597 1.1459595 0.9588165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1292804508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000473 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 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) = -0.239330258417E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.40D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002441061 -0.003139417 0.025858175 2 8 -0.006637226 -0.001771710 -0.002221543 3 8 -0.005903996 -0.003038965 -0.006406709 4 6 -0.000541839 0.001777847 0.000404203 5 6 0.006028714 0.002688829 -0.004548645 6 6 0.000694022 0.000896698 -0.000919783 7 6 0.001566603 0.001000687 -0.001919873 8 6 0.011095150 0.001661959 -0.013550749 9 6 0.000740162 0.001671373 -0.001347874 10 1 -0.001401222 0.000551218 0.000392222 11 1 0.000010229 0.000059419 -0.000040361 12 1 0.000837892 0.000147410 -0.000925574 13 1 -0.001143004 0.000873280 0.000446568 14 6 -0.001774362 -0.001691831 0.001154219 15 1 -0.000583039 -0.000417892 0.000367277 16 1 0.000123978 -0.000103160 -0.000070006 17 6 -0.000413422 -0.000892941 0.002614111 18 1 0.000241998 0.000020552 -0.000050393 19 1 -0.000499579 -0.000293357 0.000764737 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858175 RMS 0.004657779 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 = 0.000004262 at pt 33 Maximum DWI gradient std dev = 0.006761343 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 3.04830 # 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 16 0 1.545436 0.116874 -0.312503 2 8 0 1.794815 1.509450 -0.626622 3 8 0 0.568404 -0.893950 -1.190362 4 6 0 -0.416707 -2.041072 0.624309 5 6 0 -0.732546 -1.293280 -0.642959 6 6 0 -1.463109 0.015225 -0.382441 7 6 0 -0.820007 0.813881 0.690612 8 6 0 0.381343 0.132733 1.279719 9 6 0 0.168951 -1.303434 1.583993 10 1 0 -0.609175 -3.102674 0.671020 11 1 0 -1.169359 -1.912167 -1.450157 12 1 0 0.861193 0.703053 2.088328 13 1 0 0.520637 -1.695353 2.532245 14 6 0 -2.468864 0.433814 -1.152703 15 1 0 -2.948745 1.396501 -1.031444 16 1 0 -2.887290 -0.148751 -1.961167 17 6 0 -1.170707 2.068331 0.993802 18 1 0 -0.672397 2.662767 1.745317 19 1 0 -1.975919 2.596753 0.503505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449182 0.000000 3 O 1.657406 2.756487 0.000000 4 C 3.063389 4.365989 2.362068 0.000000 5 C 2.699433 3.774005 1.466829 1.504964 0.000000 6 C 3.011074 3.592548 2.367780 2.517312 1.521110 7 C 2.662213 3.009354 2.895244 2.884060 2.495233 8 C 1.972444 2.743609 2.681487 2.406631 2.640256 9 C 2.740197 3.929703 2.832717 1.344656 2.402523 10 H 3.996893 5.360478 3.119278 1.079919 2.239569 11 H 3.575106 4.601304 2.030783 2.210546 1.106976 12 H 2.564329 2.982093 3.658682 3.362529 3.739689 13 H 3.525191 4.676830 3.808193 2.153684 3.437157 14 C 4.113513 4.428624 3.315022 3.673442 2.501497 15 H 4.727788 4.762142 4.200209 4.579262 3.506761 16 H 4.736846 5.143223 3.618188 4.045905 2.773182 17 C 3.590550 3.425265 4.070650 4.194309 3.764492 18 H 3.954108 3.611560 4.775776 4.842327 4.621448 19 H 4.383561 4.083852 4.639804 4.894400 4.241781 6 7 8 9 10 6 C 0.000000 7 C 1.484209 0.000000 8 C 2.485677 1.501416 0.000000 9 C 2.875647 2.501837 1.483330 0.000000 10 H 3.400040 3.922274 3.437950 2.162468 0.000000 11 H 2.222869 3.483716 3.746801 3.371602 2.496098 12 H 3.461241 2.189138 1.099713 2.181637 4.319062 13 H 3.918765 3.388981 2.220388 1.084650 2.592525 14 C 1.334190 2.502197 3.759123 4.179187 4.392169 15 H 2.129845 2.799366 4.245948 4.883665 5.349256 16 H 2.132499 3.497463 4.611566 4.821002 4.565509 17 C 2.488934 1.337370 2.497428 3.675841 5.211410 18 H 3.487414 2.133675 2.779968 4.057664 5.865016 19 H 2.777078 2.133020 3.497226 4.580325 5.863405 11 12 13 14 15 11 H 0.000000 12 H 4.845967 0.000000 13 H 4.331584 2.462802 0.000000 14 C 2.698299 4.654680 5.200894 0.000000 15 H 3.780055 4.972874 5.856283 1.082477 0.000000 16 H 2.514369 5.583467 5.847794 1.080775 1.804428 17 C 4.670900 2.681527 4.403722 2.994051 2.777481 18 H 5.602504 2.511978 4.586480 4.073579 3.807308 19 H 4.979728 3.761246 5.363837 2.768452 2.177858 16 17 18 19 16 H 0.000000 17 C 4.073567 0.000000 18 H 5.152514 1.080019 0.000000 19 H 3.800394 1.080735 1.801562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202404 1.1485996 0.9608991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3411113853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000498 0.000110 0.000226 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262097475855E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.62D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000500506 -0.003766222 0.020660535 2 8 -0.006638724 -0.002174913 -0.002503331 3 8 -0.002362454 -0.000877814 -0.006108183 4 6 -0.001173656 0.002044585 0.000152133 5 6 0.003155149 0.001470815 -0.003235755 6 6 0.000655450 0.000653039 -0.000976554 7 6 0.001780984 0.000966732 -0.002097819 8 6 0.007713862 0.001531073 -0.009305327 9 6 0.000448963 0.002221459 -0.001413727 10 1 -0.001026650 0.000508794 0.000350843 11 1 -0.000011496 0.000025089 -0.000053101 12 1 0.000602957 0.000172924 -0.000644255 13 1 -0.000786427 0.000722640 0.000213458 14 6 -0.001803606 -0.001627173 0.001190075 15 1 -0.000472721 -0.000355285 0.000298460 16 1 0.000018611 -0.000131805 0.000010587 17 6 -0.000373283 -0.001055631 0.002689729 18 1 0.000209119 -0.000031787 0.000001448 19 1 -0.000436582 -0.000296520 0.000770784 ------------------------------------------------------------------- Cartesian Forces: Max 0.020660535 RMS 0.003638719 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 = 0.000002930 at pt 28 Maximum DWI gradient std dev = 0.007046183 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30413 NET REACTION COORDINATE UP TO THIS POINT = 3.35243 # 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 16 0 1.547072 0.113202 -0.296543 2 8 0 1.783221 1.505455 -0.631440 3 8 0 0.566031 -0.894231 -1.200190 4 6 0 -0.419757 -2.035759 0.624455 5 6 0 -0.726653 -1.290273 -0.649778 6 6 0 -1.461559 0.016610 -0.384876 7 6 0 -0.815945 0.816050 0.685688 8 6 0 0.396045 0.136482 1.262365 9 6 0 0.169366 -1.298091 1.580659 10 1 0 -0.634022 -3.092637 0.679947 11 1 0 -1.169130 -1.911681 -1.452467 12 1 0 0.874068 0.707648 2.073916 13 1 0 0.503874 -1.679518 2.538768 14 6 0 -2.473186 0.430041 -1.149855 15 1 0 -2.960920 1.388028 -1.023816 16 1 0 -2.888398 -0.152948 -1.959799 17 6 0 -1.171605 2.065796 1.000204 18 1 0 -0.667091 2.661230 1.746812 19 1 0 -1.988146 2.589842 0.523701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451306 0.000000 3 O 1.671508 2.750185 0.000000 4 C 3.055272 4.355522 2.367317 0.000000 5 C 2.695244 3.757112 1.459737 1.507847 0.000000 6 C 3.011477 3.578554 2.367592 2.513228 1.522565 7 C 2.653794 2.994289 2.896801 2.879848 2.495604 8 C 1.937937 2.717506 2.674965 2.406469 2.636735 9 C 2.722813 3.918900 2.837881 1.343706 2.403698 10 H 3.998513 5.357727 3.131777 1.079806 2.241711 11 H 3.579674 4.589910 2.027223 2.211461 1.107359 12 H 2.534833 2.963445 3.657960 3.361726 3.737981 13 H 3.512990 4.672365 3.821040 2.155133 3.439846 14 C 4.122015 4.420664 3.315580 3.666730 2.501986 15 H 4.740897 4.761788 4.204664 4.571282 3.507870 16 H 4.744539 5.132140 3.613805 4.039496 2.771787 17 C 3.589621 3.421585 4.077115 4.186790 3.766115 18 H 3.945917 3.604987 4.779823 4.835552 4.621857 19 H 4.393667 4.090655 4.651278 4.885302 4.245434 6 7 8 9 10 6 C 0.000000 7 C 1.483923 0.000000 8 C 2.485651 1.504423 0.000000 9 C 2.872574 2.498280 1.486840 0.000000 10 H 3.389112 3.912922 3.439107 2.162662 0.000000 11 H 2.223415 3.483814 3.743669 3.371635 2.495634 12 H 3.460974 2.189766 1.101523 2.182406 4.319681 13 H 3.909920 3.376934 2.222316 1.084138 2.597485 14 C 1.333982 2.502932 3.759983 4.174354 4.374924 15 H 2.130051 2.801871 4.249966 4.878239 5.328567 16 H 2.131901 3.497516 4.610171 4.816235 4.548872 17 C 2.490317 1.336892 2.499702 3.667542 5.196247 18 H 3.488450 2.133736 2.781960 4.050122 5.852032 19 H 2.779267 2.132283 3.499852 4.570344 5.843683 11 12 13 14 15 11 H 0.000000 12 H 4.844680 0.000000 13 H 4.333913 2.460018 0.000000 14 C 2.697369 4.655521 5.188359 0.000000 15 H 3.779198 4.976545 5.840089 1.082363 0.000000 16 H 2.511257 5.582798 5.837382 1.080872 1.804419 17 C 4.672892 2.679964 4.381984 2.998760 2.785260 18 H 5.603476 2.509712 4.565133 4.078095 3.815635 19 H 4.983948 3.760065 5.338360 2.775031 2.187568 16 17 18 19 16 H 0.000000 17 C 4.078212 0.000000 18 H 5.156817 1.080046 0.000000 19 H 3.808034 1.080934 1.801744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248821 1.1501865 0.9630763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5366286782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000524 0.000096 0.000306 Rot= 1.000000 0.000051 -0.000065 0.000019 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) = -0.279211677598E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.29D-02 Max=9.07D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-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 16 0.003042427 -0.004090098 0.014785425 2 8 -0.006187364 -0.002414688 -0.002793538 3 8 -0.000490496 0.000389154 -0.004761762 4 6 -0.001359299 0.002131444 -0.000097637 5 6 0.001935007 0.001050395 -0.002500407 6 6 0.000613405 0.000556199 -0.001057765 7 6 0.001555647 0.000923050 -0.001959903 8 6 0.004529961 0.001415044 -0.005225738 9 6 0.000028457 0.002202627 -0.001147091 10 1 -0.000699596 0.000441140 0.000252743 11 1 0.000033009 0.000026955 -0.000086923 12 1 0.000330320 0.000171919 -0.000346422 13 1 -0.000488445 0.000507547 0.000068613 14 6 -0.001786424 -0.001493272 0.001195612 15 1 -0.000365550 -0.000284617 0.000239224 16 1 -0.000083644 -0.000151726 0.000084773 17 6 -0.000423975 -0.001043843 0.002583665 18 1 0.000138957 -0.000081719 0.000073846 19 1 -0.000322397 -0.000255507 0.000693283 ------------------------------------------------------------------- Cartesian Forces: Max 0.014785425 RMS 0.002712215 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 = 0.000001961 at pt 33 Maximum DWI gradient std dev = 0.008027522 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30382 NET REACTION COORDINATE UP TO THIS POINT = 3.65625 # 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 16 0 1.551737 0.108068 -0.281673 2 8 0 1.769129 1.499710 -0.638752 3 8 0 0.566329 -0.892481 -1.209777 4 6 0 -0.423894 -2.028698 0.623765 5 6 0 -0.721174 -1.286758 -0.657069 6 6 0 -1.459522 0.018474 -0.388368 7 6 0 -0.811603 0.818729 0.679971 8 6 0 0.406908 0.140947 1.250380 9 6 0 0.168516 -1.291577 1.577541 10 1 0 -0.656498 -3.081169 0.687507 11 1 0 -1.166653 -1.910270 -1.456763 12 1 0 0.882130 0.713354 2.064632 13 1 0 0.489707 -1.665740 2.542660 14 6 0 -2.479008 0.425451 -1.146026 15 1 0 -2.974006 1.378952 -1.015307 16 1 0 -2.893225 -0.159067 -1.955477 17 6 0 -1.173158 2.062728 1.008343 18 1 0 -0.663187 2.657498 1.751812 19 1 0 -2.000470 2.583106 0.546484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453076 0.000000 3 O 1.683302 2.737768 0.000000 4 C 3.047738 4.341999 2.373480 0.000000 5 C 2.693063 3.737158 1.455543 1.509763 0.000000 6 C 3.014480 3.561030 2.368253 2.507559 1.523479 7 C 2.648617 2.977069 2.897945 2.874251 2.495782 8 C 1.912825 2.696423 2.673156 2.406292 2.636147 9 C 2.707209 3.907070 2.843708 1.343125 2.405213 10 H 3.998356 5.350428 3.144098 1.079751 2.243207 11 H 3.583877 4.573393 2.024876 2.212309 1.107578 12 H 2.513939 2.951848 3.660627 3.361643 3.738808 13 H 3.500166 4.666731 3.832047 2.156052 3.442110 14 C 4.134579 4.411125 3.318899 3.657664 2.502144 15 H 4.757700 4.759590 4.210843 4.560889 3.508504 16 H 4.757170 5.120824 3.614205 4.030584 2.770444 17 C 3.593033 3.418620 4.084010 4.177208 3.767883 18 H 3.942149 3.601587 4.783835 4.825990 4.622037 19 H 4.407928 4.097365 4.663970 4.874454 4.249822 6 7 8 9 10 6 C 0.000000 7 C 1.483764 0.000000 8 C 2.486776 1.506494 0.000000 9 C 2.869065 2.493924 1.488620 0.000000 10 H 3.377890 3.902989 3.439432 2.162279 0.000000 11 H 2.224251 3.484125 3.743288 3.372307 2.495827 12 H 3.461705 2.190233 1.102947 2.183174 4.319983 13 H 3.902178 3.366839 2.222828 1.083797 2.599772 14 C 1.333802 2.503831 3.761943 4.168379 4.356578 15 H 2.130168 2.804247 4.254006 4.871348 5.306892 16 H 2.131398 3.497831 4.610683 4.810307 4.530672 17 C 2.492344 1.336444 2.499686 3.657244 5.179725 18 H 3.489837 2.133528 2.780209 4.039467 5.836530 19 H 2.782788 2.131724 3.500724 4.558590 5.823243 11 12 13 14 15 11 H 0.000000 12 H 4.845734 0.000000 13 H 4.335747 2.458169 0.000000 14 C 2.697115 4.657087 5.176171 0.000000 15 H 3.778941 4.979842 5.824653 1.082254 0.000000 16 H 2.509279 5.583520 5.826450 1.080948 1.804425 17 C 4.675629 2.675961 4.361275 3.004534 2.793879 18 H 5.604724 2.503110 4.543676 4.083711 3.825115 19 H 4.989857 3.756345 5.313980 2.783714 2.199307 16 17 18 19 16 H 0.000000 17 C 4.084021 0.000000 18 H 5.162373 1.080077 0.000000 19 H 3.817896 1.080995 1.801852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296807 1.1503323 0.9652649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7066899151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000010 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291728958472E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004320078 -0.003843721 0.009569393 2 8 -0.005237803 -0.002495183 -0.003032264 3 8 0.000637966 0.000907583 -0.003077244 4 6 -0.001175812 0.001969624 -0.000347806 5 6 0.001456219 0.001042249 -0.001957883 6 6 0.000558091 0.000630205 -0.001085363 7 6 0.001059954 0.000864928 -0.001503975 8 6 0.002214167 0.001170550 -0.002287640 9 6 -0.000439236 0.001764780 -0.000665387 10 1 -0.000440226 0.000348036 0.000123196 11 1 0.000083047 0.000052606 -0.000113616 12 1 0.000122975 0.000139604 -0.000135093 13 1 -0.000309333 0.000294944 0.000016362 14 6 -0.001704767 -0.001293269 0.001177407 15 1 -0.000287897 -0.000225726 0.000200989 16 1 -0.000146481 -0.000153775 0.000132673 17 6 -0.000555711 -0.000880294 0.002299471 18 1 0.000044483 -0.000112559 0.000149000 19 1 -0.000199715 -0.000180583 0.000537780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569393 RMS 0.001990440 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 = 0.000000993 at pt 33 Maximum DWI gradient std dev = 0.008715599 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30333 NET REACTION COORDINATE UP TO THIS POINT = 3.95958 # 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 16 0 1.558887 0.102024 -0.268984 2 8 0 1.753982 1.492188 -0.649199 3 8 0 0.569714 -0.889517 -1.217449 4 6 0 -0.428302 -2.020574 0.621819 5 6 0 -0.715285 -1.281863 -0.664680 6 6 0 -1.456945 0.021427 -0.392813 7 6 0 -0.807883 0.821907 0.674609 8 6 0 0.413578 0.145485 1.243931 9 6 0 0.165584 -1.285055 1.575482 10 1 0 -0.675056 -3.069430 0.691199 11 1 0 -1.161327 -1.906719 -1.463254 12 1 0 0.885341 0.719049 2.060530 13 1 0 0.476278 -1.655664 2.545181 14 6 0 -2.486372 0.420323 -1.141042 15 1 0 -2.988525 1.369283 -1.005355 16 1 0 -2.901572 -0.166796 -1.948168 17 6 0 -1.175900 2.059608 1.017825 18 1 0 -0.663007 2.651612 1.761541 19 1 0 -2.011282 2.577892 0.568493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454366 0.000000 3 O 1.691509 2.719911 0.000000 4 C 3.041032 4.326355 2.378704 0.000000 5 C 2.691390 3.713877 1.452829 1.511004 0.000000 6 C 3.019449 3.541034 2.370061 2.501470 1.523987 7 C 2.647678 2.960557 2.899419 2.868199 2.495620 8 C 1.898035 2.682207 2.674697 2.405743 2.637130 9 C 2.695800 3.896831 2.849603 1.342818 2.407129 10 H 3.996320 5.339031 3.153476 1.079722 2.243975 11 H 3.586209 4.551294 2.022776 2.213102 1.107753 12 H 2.502203 2.948714 3.665004 3.361709 3.740645 13 H 3.490134 4.663214 3.840976 2.156559 3.444236 14 C 4.150412 4.401296 3.325835 3.647096 2.502221 15 H 4.777776 4.757450 4.219979 4.549018 3.508882 16 H 4.773638 5.110160 3.620235 4.019750 2.769579 17 C 3.600982 3.418354 4.091571 4.166967 3.769406 18 H 3.944648 3.605242 4.788902 4.814911 4.621851 19 H 4.424636 4.103504 4.676971 4.863596 4.254179 6 7 8 9 10 6 C 0.000000 7 C 1.483724 0.000000 8 C 2.488609 1.507860 0.000000 9 C 2.865952 2.489680 1.489253 0.000000 10 H 3.367466 3.893639 3.438941 2.161625 0.000000 11 H 2.225080 3.484362 3.744425 3.373585 2.496002 12 H 3.462928 2.190518 1.103798 2.183978 4.320009 13 H 3.896382 3.359534 2.222908 1.083604 2.600299 14 C 1.333674 2.505031 3.764750 4.161813 4.337782 15 H 2.130179 2.806616 4.258083 4.863603 5.285131 16 H 2.131081 3.498574 4.612725 4.803547 4.510977 17 C 2.494607 1.336090 2.498285 3.646551 5.163774 18 H 3.491339 2.133127 2.776261 4.027224 5.820317 19 H 2.786918 2.131411 3.500396 4.546993 5.804550 11 12 13 14 15 11 H 0.000000 12 H 4.847738 0.000000 13 H 4.337318 2.457942 0.000000 14 C 2.697163 4.659158 5.164810 0.000000 15 H 3.778956 4.982900 5.810462 1.082170 0.000000 16 H 2.508172 5.585257 5.815220 1.080996 1.804438 17 C 4.678431 2.670777 4.343473 3.010863 2.802752 18 H 5.605890 2.494309 4.523791 4.090024 3.835116 19 H 4.996214 3.751254 5.293227 2.793443 2.211953 16 17 18 19 16 H 0.000000 17 C 4.090469 0.000000 18 H 5.168804 1.080111 0.000000 19 H 3.828774 1.080917 1.801845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342667 1.1489298 0.9672057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8366432643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301016051347E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.74D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004169930 -0.003026828 0.005982754 2 8 -0.003966146 -0.002391126 -0.003113518 3 8 0.001335792 0.000824746 -0.001655817 4 6 -0.000865153 0.001594262 -0.000533477 5 6 0.001217692 0.001099379 -0.001507568 6 6 0.000477879 0.000751625 -0.000990155 7 6 0.000601840 0.000787952 -0.000937814 8 6 0.000957880 0.000832828 -0.000812663 9 6 -0.000800438 0.001221619 -0.000272818 10 1 -0.000262731 0.000240299 0.000014774 11 1 0.000103920 0.000080971 -0.000120036 12 1 0.000024658 0.000089888 -0.000035830 13 1 -0.000239360 0.000153433 0.000011654 14 6 -0.001518727 -0.001050288 0.001158498 15 1 -0.000238752 -0.000187645 0.000183074 16 1 -0.000153099 -0.000134427 0.000148065 17 6 -0.000681446 -0.000665398 0.001926155 18 1 -0.000040010 -0.000115974 0.000192714 19 1 -0.000123729 -0.000105313 0.000362008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982754 RMS 0.001483022 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 = 0.000000396 at pt 27 Maximum DWI gradient std dev = 0.008806859 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30354 NET REACTION COORDINATE UP TO THIS POINT = 4.26312 # 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 16 0 1.566975 0.096176 -0.258430 2 8 0 1.739840 1.483342 -0.662764 3 8 0 0.576217 -0.886815 -1.222417 4 6 0 -0.432506 -2.012527 0.618488 5 6 0 -0.708821 -1.275546 -0.672355 6 6 0 -1.453854 0.025649 -0.397621 7 6 0 -0.805125 0.825521 0.670526 8 6 0 0.417153 0.149473 1.241065 9 6 0 0.160327 -1.279352 1.574405 10 1 0 -0.689539 -3.058739 0.690230 11 1 0 -1.153998 -1.900558 -1.471521 12 1 0 0.885747 0.723488 2.059714 13 1 0 0.461289 -1.648814 2.547478 14 6 0 -2.494757 0.415107 -1.134744 15 1 0 -3.004739 1.358965 -0.993232 16 1 0 -2.911745 -0.175112 -1.938723 17 6 0 -1.180106 2.056801 1.028032 18 1 0 -0.667591 2.644573 1.775396 19 1 0 -2.020509 2.574290 0.587488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455197 0.000000 3 O 1.696215 2.699051 0.000000 4 C 3.035381 4.310660 2.381948 0.000000 5 C 2.689276 3.688834 1.450862 1.511875 0.000000 6 C 3.024857 3.520632 2.373620 2.495955 1.524357 7 C 2.649861 2.947412 2.902315 2.862877 2.495413 8 C 1.890348 2.674560 2.677300 2.404947 2.638120 9 C 2.688870 3.890021 2.854691 1.342674 2.409017 10 H 3.993157 5.325690 3.158735 1.079709 2.244279 11 H 3.586395 4.525391 2.020735 2.213871 1.107921 12 H 2.496274 2.952752 3.668960 3.361652 3.742057 13 H 3.484344 4.663770 3.847851 2.156887 3.446130 14 C 4.167411 4.392687 3.336700 3.635946 2.502334 15 H 4.799493 4.757699 4.233119 4.536626 3.509252 16 H 4.791233 5.100567 3.631184 4.007748 2.769028 17 C 3.611854 3.422533 4.100496 4.157651 3.770672 18 H 3.952729 3.617846 4.796316 4.804403 4.621745 19 H 4.441471 4.110173 4.690202 4.854030 4.257813 6 7 8 9 10 6 C 0.000000 7 C 1.483773 0.000000 8 C 2.490240 1.508814 0.000000 9 C 2.863127 2.485877 1.489502 0.000000 10 H 3.358727 3.886029 3.438141 2.161077 0.000000 11 H 2.225634 3.484477 3.745566 3.375057 2.496052 12 H 3.463988 2.190731 1.104201 2.184749 4.319983 13 H 3.891685 3.353965 2.223174 1.083491 2.600320 14 C 1.333606 2.506451 3.767526 4.154534 4.319369 15 H 2.130194 2.809084 4.261959 4.855009 5.264057 16 H 2.130902 3.499614 4.614972 4.795731 4.490534 17 C 2.496598 1.335842 2.496902 3.636647 5.150099 18 H 3.492703 2.132746 2.772671 4.015350 5.805673 19 H 2.790539 2.131255 3.499871 4.536586 5.789046 11 12 13 14 15 11 H 0.000000 12 H 4.849309 0.000000 13 H 4.338765 2.458840 0.000000 14 C 2.696916 4.661274 5.153323 0.000000 15 H 3.778689 4.985999 5.796267 1.082116 0.000000 16 H 2.507013 5.587122 5.803030 1.081027 1.804437 17 C 4.680720 2.666429 4.328334 3.016798 2.811008 18 H 5.606896 2.486818 4.505957 4.096093 3.844522 19 H 5.001462 3.746898 5.275935 2.802333 2.223600 16 17 18 19 16 H 0.000000 17 C 4.096541 0.000000 18 H 5.175088 1.080140 0.000000 19 H 3.838653 1.080810 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384829 1.1463821 0.9686677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9238417180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000090 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308117967814E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003304454 -0.001979289 0.003862493 2 8 -0.002686552 -0.002111082 -0.002972862 3 8 0.001612701 0.000430667 -0.000725848 4 6 -0.000632394 0.001163558 -0.000612020 5 6 0.001018922 0.001031540 -0.001166182 6 6 0.000392820 0.000773448 -0.000804518 7 6 0.000313330 0.000693095 -0.000489815 8 6 0.000384261 0.000545446 -0.000254888 9 6 -0.000958004 0.000791311 -0.000118239 10 1 -0.000160566 0.000152905 -0.000043861 11 1 0.000098207 0.000094666 -0.000111930 12 1 -0.000005616 0.000047195 0.000001028 13 1 -0.000213240 0.000084186 0.000007364 14 6 -0.001230438 -0.000806952 0.001135815 15 1 -0.000194120 -0.000164231 0.000175118 16 1 -0.000126156 -0.000102489 0.000139985 17 6 -0.000735038 -0.000482256 0.001558901 18 1 -0.000089837 -0.000102922 0.000187936 19 1 -0.000092733 -0.000058796 0.000231521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862493 RMS 0.001112247 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009953454 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56718 # 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 16 0 1.574849 0.091407 -0.249358 2 8 0 1.728121 1.473803 -0.678944 3 8 0 0.585219 -0.885609 -1.224871 4 6 0 -0.436727 -2.005235 0.613958 5 6 0 -0.701997 -1.268430 -0.680097 6 6 0 -1.450275 0.030723 -0.402256 7 6 0 -0.803193 0.829474 0.667857 8 6 0 0.418842 0.152872 1.239911 9 6 0 0.153146 -1.274578 1.573538 10 1 0 -0.701428 -3.049521 0.685694 11 1 0 -1.145844 -1.892281 -1.481122 12 1 0 0.884910 0.726266 2.060660 13 1 0 0.444107 -1.643935 2.549595 14 6 0 -2.503459 0.410107 -1.127020 15 1 0 -3.022064 1.348116 -0.978368 16 1 0 -2.922291 -0.182977 -1.927952 17 6 0 -1.185755 2.054314 1.038605 18 1 0 -0.676213 2.637343 1.791701 19 1 0 -2.029310 2.571415 0.603832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455698 0.000000 3 O 1.698692 2.677888 0.000000 4 C 3.031115 4.296727 2.383113 0.000000 5 C 2.686768 3.664057 1.449226 1.512556 0.000000 6 C 3.029594 3.501604 2.378990 2.491003 1.524767 7 C 2.653509 2.938806 2.907166 2.858807 2.495681 8 C 1.886280 2.672279 2.679789 2.404420 2.638713 9 C 2.685164 3.886878 2.858160 1.342611 2.410431 10 H 3.990137 5.312759 3.160417 1.079698 2.244475 11 H 3.585308 4.498186 2.018819 2.214716 1.108075 12 H 2.493039 2.962304 3.671875 3.361661 3.742837 13 H 3.481972 4.668238 3.852475 2.157104 3.447531 14 C 4.183833 4.386170 3.350878 3.624398 2.502498 15 H 4.821036 4.761271 4.250033 4.523763 3.509700 16 H 4.808038 5.092275 3.645633 3.994991 2.768584 17 C 3.623918 3.431856 4.111303 4.149855 3.772079 18 H 3.964214 3.638507 4.806465 4.795618 4.622284 19 H 4.457392 4.119290 4.704352 4.845838 4.260827 6 7 8 9 10 6 C 0.000000 7 C 1.483867 0.000000 8 C 2.491030 1.509439 0.000000 9 C 2.859814 2.482313 1.489803 0.000000 10 H 3.351464 3.880371 3.437656 2.160784 0.000000 11 H 2.225887 3.484748 3.746319 3.376371 2.496358 12 H 3.464509 2.190946 1.104368 2.185438 4.320135 13 H 3.886720 3.348798 2.223606 1.083407 2.600395 14 C 1.333571 2.507659 3.769400 4.145929 4.301427 15 H 2.130246 2.811127 4.264880 4.844864 5.243440 16 H 2.130785 3.500551 4.616418 4.786474 4.469949 17 C 2.498193 1.335679 2.496144 3.627717 5.138895 18 H 3.493864 2.132496 2.770598 4.004816 5.793471 19 H 2.793315 2.131155 3.499629 4.527152 5.776235 11 12 13 14 15 11 H 0.000000 12 H 4.850254 0.000000 13 H 4.340081 2.459922 0.000000 14 C 2.696201 4.662864 5.140499 0.000000 15 H 3.777980 4.988670 5.780418 1.082086 0.000000 16 H 2.505422 5.588427 5.789254 1.081046 1.804414 17 C 4.682544 2.663824 4.314694 3.021538 2.817610 18 H 5.607977 2.482269 4.489861 4.101016 3.852065 19 H 5.005210 3.744276 5.260510 2.809255 2.232795 16 17 18 19 16 H 0.000000 17 C 4.101401 0.000000 18 H 5.180240 1.080143 0.000000 19 H 3.846299 1.080744 1.801736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423587 1.1431665 0.9695407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9731638100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000054 -0.000066 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) = -0.313599397379E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-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 16 0.002374084 -0.001046957 0.002576216 2 8 -0.001621889 -0.001733087 -0.002610558 3 8 0.001554232 0.000035575 -0.000198195 4 6 -0.000509333 0.000802091 -0.000585316 5 6 0.000806699 0.000845964 -0.000902384 6 6 0.000303561 0.000680638 -0.000609309 7 6 0.000147679 0.000581951 -0.000217295 8 6 0.000130456 0.000359806 -0.000074174 9 6 -0.000923695 0.000504807 -0.000114127 10 1 -0.000107850 0.000098232 -0.000060683 11 1 0.000081440 0.000091013 -0.000096064 12 1 -0.000012896 0.000020213 0.000013177 13 1 -0.000184136 0.000052192 -0.000004849 14 6 -0.000907431 -0.000589559 0.001064996 15 1 -0.000142349 -0.000144694 0.000163043 16 1 -0.000094213 -0.000069711 0.000120303 17 6 -0.000711126 -0.000362780 0.001227175 18 1 -0.000105103 -0.000086208 0.000153581 19 1 -0.000078129 -0.000039487 0.000154462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610558 RMS 0.000827305 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012709352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87155 # 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 16 0 1.582121 0.088061 -0.241305 2 8 0 1.719418 1.464085 -0.696947 3 8 0 0.595889 -0.886339 -1.225257 4 6 0 -0.441441 -1.998772 0.608644 5 6 0 -0.695151 -1.261167 -0.687916 6 6 0 -1.446334 0.036106 -0.406539 7 6 0 -0.801915 0.833590 0.666271 8 6 0 0.419427 0.155921 1.239402 9 6 0 0.144749 -1.270506 1.572258 10 1 0 -0.712514 -3.041473 0.679236 11 1 0 -1.137563 -1.882745 -1.491676 12 1 0 0.883444 0.727674 2.062538 13 1 0 0.425608 -1.640150 2.551083 14 6 0 -2.512017 0.405474 -1.118020 15 1 0 -3.039511 1.337104 -0.960864 16 1 0 -2.932741 -0.189798 -1.916345 17 6 0 -1.192722 2.051882 1.049431 18 1 0 -0.687688 2.630191 1.809139 19 1 0 -2.038739 2.568385 0.618823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455988 0.000000 3 O 1.700080 2.658180 0.000000 4 C 3.028546 4.285471 2.382594 0.000000 5 C 2.684371 3.641047 1.447763 1.513108 0.000000 6 C 3.033404 3.485032 2.385766 2.486189 1.525243 7 C 2.657656 2.934792 2.913742 2.855790 2.496644 8 C 1.883868 2.674083 2.681789 2.404508 2.639125 9 C 2.683422 3.886755 2.859581 1.342588 2.411204 10 H 3.988324 5.301719 3.159686 1.079670 2.244748 11 H 3.583879 4.471600 2.017092 2.215715 1.108205 12 H 2.490974 2.975888 3.673870 3.361940 3.743321 13 H 3.481619 4.675459 3.854604 2.157186 3.448310 14 C 4.198970 4.382124 3.367397 3.612347 2.502736 15 H 4.841215 4.767933 4.269630 4.510143 3.510205 16 H 4.823582 5.085749 3.662513 3.981774 2.768335 17 C 3.636255 3.446143 4.123891 4.143249 3.773890 18 H 3.977283 3.665301 4.818829 4.788437 4.623636 19 H 4.472411 4.132128 4.719854 4.838429 4.263598 6 7 8 9 10 6 C 0.000000 7 C 1.483974 0.000000 8 C 2.490892 1.509765 0.000000 9 C 2.855594 2.478750 1.490280 0.000000 10 H 3.344980 3.876116 3.437791 2.160720 0.000000 11 H 2.225949 3.485379 3.746888 3.377403 2.497234 12 H 3.464458 2.191167 1.104430 2.186039 4.320541 13 H 3.880918 3.343459 2.224054 1.083336 2.600545 14 C 1.333536 2.508272 3.770024 4.135808 4.283664 15 H 2.130279 2.812105 4.266218 4.832789 5.222718 16 H 2.130716 3.501092 4.616848 4.775900 4.449550 17 C 2.499504 1.335581 2.495952 3.619452 5.129318 18 H 3.494861 2.132363 2.769894 3.995560 5.783171 19 H 2.795488 2.131080 3.499669 4.518157 5.764810 11 12 13 14 15 11 H 0.000000 12 H 4.850896 0.000000 13 H 4.341227 2.460667 0.000000 14 C 2.695308 4.663573 5.126064 0.000000 15 H 3.777115 4.990184 5.762366 1.082073 0.000000 16 H 2.503812 5.588964 5.774074 1.081055 1.804376 17 C 4.684181 2.662775 4.301749 3.024739 2.821848 18 H 5.609310 2.480370 4.475011 4.104364 3.856950 19 H 5.007882 3.743218 5.245799 2.814036 2.238975 16 17 18 19 16 H 0.000000 17 C 4.104707 0.000000 18 H 5.183804 1.080119 0.000000 19 H 3.851479 1.080715 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460166 1.1395420 0.9697987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9904481169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000763 -0.000033 0.000500 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317750984458E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001618724 -0.000393606 0.001681497 2 8 -0.000845895 -0.001334220 -0.002071590 3 8 0.001286670 -0.000200730 0.000072548 4 6 -0.000434576 0.000538699 -0.000480813 5 6 0.000589948 0.000622338 -0.000668238 6 6 0.000198184 0.000534951 -0.000449513 7 6 0.000049038 0.000460344 -0.000078032 8 6 0.000026754 0.000243457 -0.000032284 9 6 -0.000758500 0.000324397 -0.000136663 10 1 -0.000079502 0.000066513 -0.000054035 11 1 0.000063400 0.000076335 -0.000074683 12 1 -0.000013144 0.000006497 0.000013320 13 1 -0.000143357 0.000035781 -0.000016117 14 6 -0.000612101 -0.000407319 0.000912338 15 1 -0.000089526 -0.000123341 0.000138484 16 1 -0.000067158 -0.000042836 0.000095819 17 6 -0.000625410 -0.000302269 0.000927602 18 1 -0.000097873 -0.000071605 0.000112224 19 1 -0.000065675 -0.000033385 0.000108138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071590 RMS 0.000597671 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017031349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17615 # 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 16 0 1.588888 0.086020 -0.234129 2 8 0 1.713822 1.454470 -0.715899 3 8 0 0.607468 -0.888808 -1.223974 4 6 0 -0.446991 -1.992859 0.603053 5 6 0 -0.688570 -1.254088 -0.695692 6 6 0 -1.442281 0.041488 -0.410579 7 6 0 -0.801180 0.837673 0.665331 8 6 0 0.419457 0.158872 1.238898 9 6 0 0.135828 -1.266797 1.570372 10 1 0 -0.724134 -3.034004 0.672263 11 1 0 -1.129405 -1.872672 -1.502755 12 1 0 0.881684 0.728309 2.064667 13 1 0 0.406948 -1.636827 2.551723 14 6 0 -2.520314 0.401232 -1.108176 15 1 0 -3.056429 1.326264 -0.941483 16 1 0 -2.943156 -0.195515 -1.904271 17 6 0 -1.201003 2.049082 1.060626 18 1 0 -0.701319 2.622792 1.827269 19 1 0 -2.049515 2.564504 0.633666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456148 0.000000 3 O 1.700961 2.640665 0.000000 4 C 3.027774 4.277011 2.380932 0.000000 5 C 2.682489 3.620523 1.446453 1.513565 0.000000 6 C 3.036627 3.471416 2.393436 2.481253 1.525742 7 C 2.662036 2.934872 2.921387 2.853286 2.498106 8 C 1.882202 2.678654 2.683043 2.405198 2.639473 9 C 2.682857 3.888752 2.858966 1.342591 2.411398 10 H 3.988253 5.293111 3.157648 1.079621 2.245143 11 H 3.582597 4.446680 2.015549 2.216881 1.108301 12 H 2.489405 2.991874 3.674972 3.362506 3.743685 13 H 3.482263 4.684164 3.854300 2.157148 3.448529 14 C 4.212939 4.380765 3.385356 3.599812 2.503101 15 H 4.859786 4.777303 4.290744 4.495701 3.510752 16 H 4.838188 5.081548 3.681086 3.968369 2.768465 17 C 3.648766 3.464940 4.137773 4.137051 3.776000 18 H 3.991194 3.696700 4.832634 4.782010 4.625548 19 H 4.487085 4.149242 4.736639 4.831002 4.266264 6 7 8 9 10 6 C 0.000000 7 C 1.484083 0.000000 8 C 2.490104 1.509869 0.000000 9 C 2.850650 2.475051 1.490924 0.000000 10 H 3.338703 3.872450 3.438507 2.160823 0.000000 11 H 2.225927 3.486302 3.747373 3.378167 2.498728 12 H 3.464012 2.191377 1.104449 2.186567 4.321161 13 H 3.874484 3.337843 2.224456 1.083272 2.600734 14 C 1.333497 2.508233 3.769582 4.124565 4.265803 15 H 2.130253 2.811889 4.265987 4.819116 5.201510 16 H 2.130707 3.501199 4.616521 4.764550 4.429402 17 C 2.500618 1.335525 2.496110 3.611373 5.120156 18 H 3.495729 2.132304 2.770058 3.986943 5.773552 19 H 2.797282 2.131030 3.499885 4.509103 5.753383 11 12 13 14 15 11 H 0.000000 12 H 4.851400 0.000000 13 H 4.342211 2.460989 0.000000 14 C 2.694617 4.663422 5.110520 0.000000 15 H 3.776458 4.990313 5.742593 1.082076 0.000000 16 H 2.502751 5.588857 5.758165 1.081051 1.804329 17 C 4.685745 2.662729 4.288917 3.026498 2.823741 18 H 5.610839 2.480186 4.460655 4.106204 3.859212 19 H 5.009933 3.743168 5.231093 2.816986 2.242367 16 17 18 19 16 H 0.000000 17 C 4.106572 0.000000 18 H 5.185854 1.080078 0.000000 19 H 3.854533 1.080707 1.801588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496494 1.1355323 0.9694662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9812190636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000806 -0.000042 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320722422321E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 16 0.001040629 -0.000029535 0.000979660 2 8 -0.000334302 -0.000952305 -0.001423778 3 8 0.000904123 -0.000262225 0.000173143 4 6 -0.000348583 0.000351606 -0.000333777 5 6 0.000384869 0.000409307 -0.000442355 6 6 0.000080500 0.000383729 -0.000324992 7 6 -0.000011404 0.000344502 -0.000015225 8 6 -0.000001773 0.000163333 -0.000037553 9 6 -0.000527989 0.000211675 -0.000127458 10 1 -0.000058329 0.000047109 -0.000037732 11 1 0.000046160 0.000056351 -0.000049346 12 1 -0.000009800 0.000001784 0.000007178 13 1 -0.000097253 0.000026631 -0.000020979 14 6 -0.000357830 -0.000261387 0.000683375 15 1 -0.000042222 -0.000099828 0.000101294 16 1 -0.000043353 -0.000023684 0.000069005 17 6 -0.000493416 -0.000275300 0.000651902 18 1 -0.000079080 -0.000060082 0.000072136 19 1 -0.000050945 -0.000031679 0.000075503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423778 RMS 0.000399701 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024175887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30476 NET REACTION COORDINATE UP TO THIS POINT = 5.48092 # 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 16 0 1.595419 0.084855 -0.227951 2 8 0 1.711519 1.445014 -0.734958 3 8 0 0.619219 -0.892531 -1.221464 4 6 0 -0.453454 -1.987022 0.597747 5 6 0 -0.682489 -1.247278 -0.703178 6 6 0 -1.438404 0.046802 -0.414580 7 6 0 -0.800981 0.841608 0.664682 8 6 0 0.419392 0.162052 1.237888 9 6 0 0.126956 -1.262941 1.568024 10 1 0 -0.736978 -3.026445 0.665946 11 1 0 -1.121537 -1.862637 -1.513761 12 1 0 0.880053 0.729008 2.066244 13 1 0 0.389027 -1.633181 2.551683 14 6 0 -2.528333 0.397339 -1.098169 15 1 0 -3.072513 1.315802 -0.921522 16 1 0 -2.953504 -0.200433 -1.892234 17 6 0 -1.211015 2.045334 1.072692 18 1 0 -0.717259 2.614441 1.846510 19 1 0 -2.062640 2.558930 0.649739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456217 0.000000 3 O 1.701563 2.625628 0.000000 4 C 3.028586 4.271075 2.378669 0.000000 5 C 2.681284 3.602876 1.445306 1.513963 0.000000 6 C 3.039796 3.461163 2.401504 2.476161 1.526217 7 C 2.666871 2.938664 2.929463 2.850684 2.499705 8 C 1.880873 2.684717 2.683373 2.406275 2.639713 9 C 2.682996 3.891990 2.856706 1.342612 2.411183 10 H 3.989902 5.286929 3.155182 1.079554 2.245641 11 H 3.581604 4.424171 2.014144 2.218169 1.108366 12 H 2.487974 3.008444 3.675112 3.363264 3.743920 13 H 3.483303 4.693216 3.852037 2.157045 3.448360 14 C 4.226140 4.382452 3.403829 3.586980 2.503582 15 H 4.877075 4.789411 4.312260 4.480657 3.511305 16 H 4.852208 5.080277 3.700443 3.955016 2.768980 17 C 3.662134 3.488436 4.152585 4.130298 3.778140 18 H 4.006329 3.732358 4.847421 4.775192 4.627632 19 H 4.502531 4.171626 4.754614 4.822641 4.268772 6 7 8 9 10 6 C 0.000000 7 C 1.484194 0.000000 8 C 2.489043 1.509858 0.000000 9 C 2.845434 2.471077 1.491682 0.000000 10 H 3.332324 3.868583 3.439596 2.161035 0.000000 11 H 2.225884 3.487307 3.747719 3.378723 2.500692 12 H 3.463400 2.191559 1.104456 2.187062 4.321927 13 H 3.867889 3.331887 2.224824 1.083210 2.600976 14 C 1.333460 2.507741 3.768501 4.112866 4.247746 15 H 2.130179 2.810829 4.264691 4.804618 5.179757 16 H 2.130754 3.501003 4.615786 4.753056 4.409492 17 C 2.501562 1.335498 2.496451 3.602805 5.110097 18 H 3.496476 2.132290 2.770669 3.977982 5.763133 19 H 2.798791 2.131010 3.500203 4.499364 5.740562 11 12 13 14 15 11 H 0.000000 12 H 4.851745 0.000000 13 H 4.343074 2.461036 0.000000 14 C 2.694305 4.662683 5.094646 0.000000 15 H 3.776179 4.989374 5.722054 1.082086 0.000000 16 H 2.502452 5.588342 5.742271 1.081037 1.804276 17 C 4.687214 2.663161 4.275397 3.027185 2.823876 18 H 5.612404 2.480836 4.445608 4.106904 3.859492 19 H 5.011652 3.743600 5.215540 2.818604 2.243674 16 17 18 19 16 H 0.000000 17 C 4.107374 0.000000 18 H 5.186763 1.080033 0.000000 19 H 3.856080 1.080710 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534767 1.1309479 0.9685858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9481772143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000853 -0.000051 0.000538 Rot= 1.000000 -0.000181 -0.000050 -0.000081 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) = -0.322590580803E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-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 16 0.000566199 0.000106807 0.000410026 2 8 -0.000030367 -0.000596944 -0.000744021 3 8 0.000470864 -0.000194557 0.000148287 4 6 -0.000219912 0.000207055 -0.000175275 5 6 0.000201427 0.000217614 -0.000225109 6 6 -0.000031528 0.000242271 -0.000215343 7 6 -0.000052960 0.000254250 0.000019121 8 6 0.000000780 0.000103438 -0.000046444 9 6 -0.000279539 0.000136210 -0.000080032 10 1 -0.000034749 0.000033189 -0.000019684 11 1 0.000028773 0.000033926 -0.000022490 12 1 -0.000004487 0.000002355 -0.000000429 13 1 -0.000052161 0.000021037 -0.000019690 14 6 -0.000131090 -0.000142913 0.000405716 15 1 -0.000002249 -0.000074366 0.000055914 16 1 -0.000019801 -0.000010600 0.000040637 17 6 -0.000323101 -0.000257253 0.000387421 18 1 -0.000054485 -0.000050502 0.000033221 19 1 -0.000031613 -0.000031015 0.000048174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744021 RMS 0.000221488 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039926616 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78559 # 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 16 0 1.601776 0.083665 -0.223559 2 8 0 1.714407 1.435501 -0.752971 3 8 0 0.629492 -0.896689 -1.218730 4 6 0 -0.460110 -1.980572 0.593942 5 6 0 -0.677498 -1.240985 -0.709495 6 6 0 -1.435176 0.052019 -0.418621 7 6 0 -0.801861 0.845271 0.664345 8 6 0 0.419745 0.166389 1.235655 9 6 0 0.119283 -1.257762 1.565815 10 1 0 -0.750200 -3.018096 0.662297 11 1 0 -1.114917 -1.853870 -1.522882 12 1 0 0.879458 0.731725 2.065664 13 1 0 0.373686 -1.627395 2.551635 14 6 0 -2.535233 0.394265 -1.089985 15 1 0 -3.086351 1.306846 -0.904606 16 1 0 -2.962285 -0.204390 -1.882354 17 6 0 -1.224864 2.039299 1.087394 18 1 0 -0.737797 2.603654 1.868837 19 1 0 -2.081436 2.549408 0.670205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456168 0.000000 3 O 1.701997 2.614016 0.000000 4 C 3.029976 4.267582 2.376514 0.000000 5 C 2.680656 3.589802 1.444328 1.514329 0.000000 6 C 3.043374 3.456253 2.408957 2.471328 1.526612 7 C 2.673180 2.947671 2.937545 2.847303 2.501073 8 C 1.879720 2.690990 2.682934 2.407360 2.639744 9 C 2.683108 3.895492 2.853836 1.342642 2.410845 10 H 3.992173 5.283161 3.153122 1.079481 2.246157 11 H 3.580880 4.406563 2.012875 2.219407 1.108406 12 H 2.486417 3.022771 3.674433 3.364069 3.743955 13 H 3.483910 4.700987 3.849028 2.156968 3.448081 14 C 4.238161 4.388302 3.420325 3.575136 2.503996 15 H 4.892703 4.804876 4.331482 4.466532 3.511707 16 H 4.864692 5.082932 3.717599 3.943063 2.769546 17 C 3.678723 3.520062 4.168558 4.121615 3.780038 18 H 4.025180 3.775152 4.863636 4.766298 4.629545 19 H 4.521588 4.204123 4.774180 4.811988 4.271030 6 7 8 9 10 6 C 0.000000 7 C 1.484301 0.000000 8 C 2.488059 1.509833 0.000000 9 C 2.840749 2.466557 1.492478 0.000000 10 H 3.326136 3.863713 3.440706 2.161277 0.000000 11 H 2.225842 3.488170 3.747821 3.379148 2.502688 12 H 3.462831 2.191671 1.104471 2.187641 4.322774 13 H 3.861973 3.325334 2.225216 1.083139 2.601301 14 C 1.333412 2.507121 3.767283 4.102307 4.230963 15 H 2.130059 2.809547 4.263105 4.791272 5.159255 16 H 2.130803 3.500699 4.614930 4.742945 4.391527 17 C 2.502318 1.335517 2.496900 3.592525 5.097378 18 H 3.497091 2.132327 2.771477 3.966982 5.749780 19 H 2.800026 2.131063 3.500631 4.487742 5.724452 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 H 4.343837 2.461183 0.000000 14 C 2.694218 4.661771 5.080385 0.000000 15 H 3.776102 4.988077 5.703265 1.082082 0.000000 16 H 2.502554 5.587678 5.728342 1.081022 1.804222 17 C 4.688539 2.663631 4.259579 3.027240 2.823063 18 H 5.613867 2.481607 4.427571 4.106922 3.858679 19 H 5.013248 3.744084 5.197411 2.819369 2.243623 16 17 18 19 16 H 0.000000 17 C 4.107575 0.000000 18 H 5.186993 1.079993 0.000000 19 H 3.856793 1.080728 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576338 1.1251426 0.9672241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8820948557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_IRCoptPM6.chk" B after Tr= -0.000900 -0.000048 0.000588 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323431046033E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 16 0.000145590 0.000100352 0.000005089 2 8 0.000086191 -0.000266077 -0.000146804 3 8 0.000066039 -0.000059076 0.000046010 4 6 -0.000051935 0.000073213 -0.000035032 5 6 0.000049276 0.000050753 -0.000033429 6 6 -0.000091920 0.000109552 -0.000090868 7 6 -0.000095039 0.000226830 0.000066789 8 6 0.000001064 0.000053127 -0.000031046 9 6 -0.000049536 0.000064708 -0.000012859 10 1 -0.000006628 0.000019105 -0.000004857 11 1 0.000009942 0.000010542 0.000000123 12 1 0.000000411 0.000004340 -0.000004233 13 1 -0.000012137 0.000014238 -0.000013337 14 6 0.000052158 -0.000031972 0.000111146 15 1 0.000023715 -0.000040584 0.000010213 16 1 0.000001683 -0.000000275 0.000010966 17 6 -0.000102833 -0.000250893 0.000108177 18 1 -0.000026006 -0.000043700 -0.000007583 19 1 -0.000000036 -0.000034183 0.000021534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266077 RMS 0.000080561 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 = 0.000000068 at pt 15 Maximum DWI gradient std dev = 0.103914990 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 6.08669 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001280 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08669 2 -0.04179 -5.78559 3 -0.04161 -5.48092 4 -0.04131 -5.17615 5 -0.04089 -4.87155 6 -0.04035 -4.56718 7 -0.03964 -4.26312 8 -0.03871 -3.95958 9 -0.03745 -3.65625 10 -0.03574 -3.35243 11 -0.03347 -3.04830 12 -0.03055 -2.74421 13 -0.02693 -2.43992 14 -0.02263 -2.13524 15 -0.01787 -1.83031 16 -0.01301 -1.52529 17 -0.00848 -1.22022 18 -0.00471 -0.91515 19 -0.00199 -0.61009 20 -0.00046 -0.30506 21 0.00000 0.00000 22 -0.00036 0.30499 23 -0.00125 0.60996 24 -0.00245 0.91497 25 -0.00380 1.22000 26 -0.00517 1.52504 27 -0.00653 1.83011 28 -0.00783 2.13518 29 -0.00906 2.44027 30 -0.01020 2.74537 31 -0.01126 3.05047 32 -0.01224 3.35557 33 -0.01314 3.66067 34 -0.01396 3.96577 35 -0.01471 4.27086 36 -0.01539 4.57595 37 -0.01602 4.88102 38 -0.01659 5.18610 39 -0.01711 5.49116 40 -0.01759 5.79623 41 -0.01803 6.10130 42 -0.01843 6.40637 43 -0.01879 6.71145 44 -0.01913 7.01653 45 -0.01944 7.32162 46 -0.01972 7.62671 47 -0.01998 7.93181 48 -0.02022 8.23691 49 -0.02044 8.54201 50 -0.02064 8.84710 51 -0.02083 9.15220 52 -0.02100 9.45729 53 -0.02116 9.76238 54 -0.02131 10.06747 55 -0.02144 10.37256 56 -0.02157 10.67764 57 -0.02169 10.98273 58 -0.02180 11.28782 59 -0.02191 11.59291 60 -0.02200 11.89800 61 -0.02209 12.20309 62 -0.02218 12.50818 63 -0.02226 12.81327 64 -0.02233 13.11836 65 -0.02240 13.42344 66 -0.02246 13.72853 67 -0.02252 14.03362 68 -0.02258 14.33870 69 -0.02263 14.64379 70 -0.02268 14.94888 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.601776 0.083665 -0.223559 2 8 0 1.714407 1.435501 -0.752971 3 8 0 0.629492 -0.896689 -1.218730 4 6 0 -0.460110 -1.980572 0.593942 5 6 0 -0.677498 -1.240985 -0.709495 6 6 0 -1.435176 0.052019 -0.418621 7 6 0 -0.801861 0.845271 0.664345 8 6 0 0.419745 0.166389 1.235655 9 6 0 0.119283 -1.257762 1.565815 10 1 0 -0.750200 -3.018096 0.662297 11 1 0 -1.114917 -1.853870 -1.522882 12 1 0 0.879458 0.731725 2.065664 13 1 0 0.373686 -1.627395 2.551635 14 6 0 -2.535233 0.394265 -1.089985 15 1 0 -3.086351 1.306846 -0.904606 16 1 0 -2.962285 -0.204390 -1.882354 17 6 0 -1.224864 2.039299 1.087394 18 1 0 -0.737797 2.603654 1.868837 19 1 0 -2.081436 2.549408 0.670205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456168 0.000000 3 O 1.701997 2.614016 0.000000 4 C 3.029976 4.267582 2.376514 0.000000 5 C 2.680656 3.589802 1.444328 1.514329 0.000000 6 C 3.043374 3.456253 2.408957 2.471328 1.526612 7 C 2.673180 2.947671 2.937545 2.847303 2.501073 8 C 1.879720 2.690990 2.682934 2.407360 2.639744 9 C 2.683108 3.895492 2.853836 1.342642 2.410845 10 H 3.992173 5.283161 3.153122 1.079481 2.246157 11 H 3.580880 4.406563 2.012875 2.219407 1.108406 12 H 2.486417 3.022771 3.674433 3.364069 3.743955 13 H 3.483910 4.700987 3.849028 2.156968 3.448081 14 C 4.238161 4.388302 3.420325 3.575136 2.503996 15 H 4.892703 4.804876 4.331482 4.466532 3.511707 16 H 4.864692 5.082932 3.717599 3.943063 2.769546 17 C 3.678723 3.520062 4.168558 4.121615 3.780038 18 H 4.025180 3.775152 4.863636 4.766298 4.629545 19 H 4.521588 4.204123 4.774180 4.811988 4.271030 6 7 8 9 10 6 C 0.000000 7 C 1.484301 0.000000 8 C 2.488059 1.509833 0.000000 9 C 2.840749 2.466557 1.492478 0.000000 10 H 3.326136 3.863713 3.440706 2.161277 0.000000 11 H 2.225842 3.488170 3.747821 3.379148 2.502688 12 H 3.462831 2.191671 1.104471 2.187641 4.322774 13 H 3.861973 3.325334 2.225216 1.083139 2.601301 14 C 1.333412 2.507121 3.767283 4.102307 4.230963 15 H 2.130059 2.809547 4.263105 4.791272 5.159255 16 H 2.130803 3.500699 4.614930 4.742945 4.391527 17 C 2.502318 1.335517 2.496900 3.592525 5.097378 18 H 3.497091 2.132327 2.771477 3.966982 5.749780 19 H 2.800026 2.131063 3.500631 4.487742 5.724452 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 H 4.343837 2.461183 0.000000 14 C 2.694218 4.661771 5.080385 0.000000 15 H 3.776102 4.988077 5.703265 1.082082 0.000000 16 H 2.502554 5.587678 5.728342 1.081022 1.804222 17 C 4.688539 2.663631 4.259579 3.027240 2.823063 18 H 5.613867 2.481607 4.427571 4.106922 3.858679 19 H 5.013248 3.744084 5.197411 2.819369 2.243623 16 17 18 19 16 H 0.000000 17 C 4.107575 0.000000 18 H 5.186993 1.079993 0.000000 19 H 3.856793 1.080728 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576338 1.1251426 0.9672241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 1 1 S 1S 0.52364 0.27504 0.07017 0.03552 0.07389 2 1PX -0.14592 0.07310 -0.05913 -0.00698 -0.10340 3 1PY 0.14698 0.26459 -0.11381 -0.00931 -0.13392 4 1PZ -0.05746 -0.10075 -0.10508 0.10327 0.01280 5 1D 0 -0.01491 -0.01651 -0.00268 0.00807 0.01245 6 1D+1 -0.00672 -0.00136 0.01885 -0.01451 0.00629 7 1D-1 -0.02276 -0.03452 0.01376 -0.00207 0.03077 8 1D+2 -0.03471 -0.05253 0.00172 0.00510 0.02154 9 1D-2 0.02229 0.00612 0.01640 -0.00256 0.00420 10 2 O 1S 0.39600 0.50358 -0.05789 -0.05225 -0.24434 11 1PX -0.04684 -0.01213 -0.00384 0.00165 -0.01695 12 1PY -0.21414 -0.20609 -0.00223 0.01266 0.04235 13 1PZ 0.08676 0.08152 -0.02623 0.01241 -0.01898 14 3 O 1S 0.30020 -0.21735 0.60764 -0.26348 0.34156 15 1PX -0.02975 0.13637 -0.06787 0.07483 0.08353 16 1PY 0.07600 0.05541 0.00759 -0.01338 0.05796 17 1PZ 0.12992 -0.07164 0.09981 -0.00236 0.04071 18 4 C 1S 0.17455 -0.27817 0.00421 0.27863 -0.29859 19 1PX 0.02940 -0.02534 0.01369 0.07387 0.02047 20 1PY 0.08734 -0.09989 -0.01642 0.05701 -0.02776 21 1PZ -0.01295 0.02253 -0.06272 0.13590 0.02169 22 5 C 1S 0.22306 -0.33490 0.13694 -0.14068 -0.26819 23 1PX 0.07199 -0.05149 0.18664 0.01752 0.13717 24 1PY 0.06150 -0.03603 -0.01638 -0.10768 0.03670 25 1PZ 0.04764 -0.05246 -0.07967 0.12198 -0.06967 26 6 C 1S 0.17640 -0.24558 -0.24823 -0.37129 -0.21098 27 1PX 0.07221 -0.04679 0.05383 0.10253 0.08249 28 1PY -0.02127 0.04851 -0.10306 -0.04749 0.11922 29 1PZ 0.03064 -0.01586 -0.06193 0.08778 0.11281 30 7 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 31 1PX 0.05706 0.00960 0.03558 0.12674 0.03869 32 1PY -0.05954 0.06299 -0.04833 -0.05783 0.13876 33 1PZ -0.01904 0.02159 -0.01530 0.09777 0.10468 34 8 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20108 35 1PX -0.00672 0.08516 0.08487 0.00796 -0.03491 36 1PY -0.02497 0.07440 -0.04823 -0.12072 0.10119 37 1PZ -0.09773 -0.00043 -0.00626 0.03996 -0.01329 38 9 C 1S 0.19182 -0.24153 -0.09590 0.42687 -0.11565 39 1PX -0.00756 0.03723 0.01193 -0.01251 0.05850 40 1PY 0.04696 -0.00674 -0.05353 0.00244 0.11347 41 1PZ -0.08153 0.09094 -0.00662 -0.06168 0.06226 42 10 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 43 11 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 44 12 H 1S 0.08824 -0.03145 -0.09492 0.10493 0.10553 45 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 46 14 C 1S 0.04764 -0.10521 -0.19956 -0.38180 -0.23704 47 1PX 0.03543 -0.05377 -0.05805 -0.10349 -0.05517 48 1PY -0.01054 0.02411 -0.00550 0.02693 0.06227 49 1PZ 0.01877 -0.03005 -0.06085 -0.05850 -0.01254 50 15 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 51 16 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 52 17 C 1S 0.06570 -0.06145 -0.30825 -0.13084 0.34951 53 1PX 0.02370 -0.00669 -0.03338 0.02049 0.05713 54 1PY -0.04430 0.04103 0.11313 0.03331 -0.08804 55 1PZ -0.01493 0.01468 0.04230 0.04567 -0.01291 56 18 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 57 19 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 1 1 S 1S -0.21734 -0.00731 0.33795 0.32133 -0.14076 2 1PX 0.09799 0.03790 -0.07825 -0.03389 -0.01793 3 1PY 0.12315 -0.05644 -0.13386 -0.03895 0.03156 4 1PZ -0.06544 -0.14832 -0.07659 0.14292 0.01892 5 1D 0 -0.01978 -0.00396 0.00231 0.01194 -0.00227 6 1D+1 0.00133 0.02277 0.01971 -0.01373 -0.00832 7 1D-1 -0.02455 0.00553 0.02791 0.00942 0.00908 8 1D+2 -0.02000 -0.01599 0.01248 0.00900 -0.00123 9 1D-2 -0.00582 0.01436 0.01091 -0.00326 -0.00774 10 2 O 1S 0.26462 0.07049 -0.32553 -0.28459 0.10182 11 1PX 0.01837 0.01456 -0.03383 -0.01687 -0.00608 12 1PY 0.00584 -0.01735 -0.10575 -0.08462 0.07541 13 1PZ -0.00461 -0.03636 0.00234 0.07510 -0.00584 14 3 O 1S -0.03296 0.24655 -0.16074 -0.17594 0.11018 15 1PX -0.18138 0.17119 0.27498 0.00608 0.03988 16 1PY -0.12198 0.03556 0.18556 -0.02291 -0.10578 17 1PZ -0.03167 -0.01272 0.13983 0.08208 -0.03405 18 4 C 1S 0.24431 0.25829 0.20502 0.09707 0.25348 19 1PX -0.04885 0.08507 -0.04251 -0.04657 -0.06384 20 1PY -0.02931 -0.05340 -0.03454 -0.07021 -0.16355 21 1PZ -0.11688 0.22119 -0.02378 -0.17786 -0.08640 22 5 C 1S 0.29189 -0.27859 -0.07672 0.18796 -0.12187 23 1PX 0.03991 0.07786 -0.09426 -0.04821 0.12510 24 1PY -0.11831 -0.06821 0.01734 -0.18911 -0.20844 25 1PZ 0.01652 0.03654 0.23013 -0.01683 0.08418 26 6 C 1S -0.13216 -0.09613 0.13744 -0.23197 -0.18932 27 1PX 0.14949 -0.19931 0.08673 -0.12406 -0.06405 28 1PY -0.07405 0.14204 0.03919 -0.11993 0.14890 29 1PZ 0.08707 -0.04982 0.13368 -0.17889 0.08557 30 7 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 31 1PX -0.07728 -0.15230 -0.08661 0.08626 0.15148 32 1PY 0.17372 0.18298 -0.04880 0.18633 -0.04739 33 1PZ 0.05917 0.02532 -0.15204 0.14706 0.08736 34 8 C 1S -0.25260 -0.25438 -0.25930 0.11552 0.14290 35 1PX -0.08587 0.01100 -0.00361 0.21809 -0.12415 36 1PY 0.08723 -0.10477 0.02866 0.07063 0.23461 37 1PZ -0.00021 0.06160 -0.23451 -0.01220 -0.05290 38 9 C 1S -0.12274 0.29726 -0.19206 -0.15758 -0.23565 39 1PX -0.08467 -0.05215 -0.09293 0.05512 -0.09959 40 1PY -0.13003 -0.21702 -0.15019 0.02838 -0.02034 41 1PZ -0.05901 -0.00129 -0.15576 -0.04993 -0.15699 42 10 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 43 11 H 1S 0.14462 -0.12889 -0.11377 0.16719 -0.05045 44 12 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08041 45 13 H 1S -0.07065 0.16940 -0.15580 -0.09618 -0.21028 46 14 C 1S -0.34432 0.26684 -0.15440 0.18246 0.19668 47 1PX -0.02462 -0.04862 0.06278 -0.11465 -0.18064 48 1PY 0.00828 0.05493 0.01110 -0.02238 0.10045 49 1PZ -0.01125 0.00303 0.07172 -0.10788 -0.06536 50 15 H 1S -0.14335 0.16642 -0.07916 0.10403 0.18410 51 16 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13537 52 17 C 1S 0.35691 0.25823 -0.04413 0.22981 -0.22849 53 1PX 0.01480 -0.05393 -0.02754 0.00432 0.12369 54 1PY -0.03122 0.03607 -0.03865 0.14157 -0.20391 55 1PZ -0.00479 -0.01187 -0.06235 0.08151 -0.03246 56 18 H 1S 0.15722 0.11117 -0.06635 0.18523 -0.15601 57 19 H 1S 0.14635 0.15922 -0.00999 0.13138 -0.21014 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 S 1S -0.06509 -0.17147 -0.07355 -0.07255 -0.07172 2 1PX -0.06542 -0.05911 -0.00660 -0.11538 -0.18226 3 1PY -0.02913 -0.14412 -0.03632 0.13709 -0.01968 4 1PZ 0.07413 -0.24888 0.15862 0.18541 -0.05139 5 1D 0 -0.01325 0.01493 0.01492 -0.00438 0.01246 6 1D+1 -0.01118 0.03482 -0.01619 -0.01395 0.02207 7 1D-1 -0.01109 0.03043 0.01524 0.00453 0.01611 8 1D+2 0.00888 0.00666 0.00122 0.01669 0.02563 9 1D-2 0.01011 0.01740 0.00361 -0.02420 -0.01416 10 2 O 1S 0.12267 0.19857 0.15863 -0.01198 0.06449 11 1PX -0.01083 -0.00545 0.03010 -0.08788 -0.14168 12 1PY 0.09810 0.12900 0.17694 0.07551 0.10732 13 1PZ -0.01712 -0.19896 0.01463 0.12492 -0.08958 14 3 O 1S -0.12989 0.08881 0.09063 -0.00583 -0.06457 15 1PX -0.14232 0.37259 0.06249 -0.29478 -0.05030 16 1PY -0.05798 0.22052 -0.13031 0.07178 0.24008 17 1PZ 0.20803 0.00044 0.01013 -0.02828 0.07389 18 4 C 1S -0.07353 0.04208 0.12473 0.08088 -0.01295 19 1PX 0.13843 -0.11898 -0.03871 0.09731 -0.15812 20 1PY 0.35318 0.09854 -0.13216 -0.08745 -0.28919 21 1PZ -0.08228 -0.05369 -0.14445 0.29878 -0.04581 22 5 C 1S -0.00311 -0.00700 -0.10557 -0.15525 0.04805 23 1PX 0.23278 -0.25240 0.08748 0.12642 -0.04897 24 1PY 0.05707 0.07973 -0.08427 0.33816 0.12658 25 1PZ 0.18521 0.22091 0.13648 -0.06104 0.01081 26 6 C 1S -0.13295 0.04533 0.16886 0.09426 -0.01327 27 1PX 0.08947 -0.02582 -0.15061 0.05415 0.31132 28 1PY 0.03759 -0.26684 0.16642 -0.05265 -0.02574 29 1PZ 0.09698 -0.07267 0.03882 -0.18259 0.14094 30 7 C 1S -0.06084 -0.09494 -0.17939 -0.07953 -0.00305 31 1PX -0.01744 0.13486 -0.11968 0.22253 0.05441 32 1PY -0.07635 -0.08512 -0.08147 -0.02466 -0.18647 33 1PZ -0.05729 0.17528 -0.15276 -0.02348 -0.18155 34 8 C 1S -0.03929 0.09299 0.18189 0.02272 0.02710 35 1PX -0.06246 -0.18005 0.26704 0.05875 0.00922 36 1PY -0.22529 0.01336 -0.04419 0.23448 0.07105 37 1PZ -0.17714 0.11305 0.13350 -0.18786 -0.01233 38 9 C 1S -0.00905 -0.06904 -0.12736 -0.07230 -0.03175 39 1PX -0.01888 -0.10325 0.08440 -0.11437 0.07382 40 1PY 0.14571 0.15044 0.13631 -0.25546 -0.03187 41 1PZ -0.29470 -0.09481 -0.10439 -0.16173 0.32136 42 10 H 1S -0.28087 -0.02016 0.15039 0.08983 0.21573 43 11 H 1S -0.17243 -0.06864 -0.11852 -0.20887 -0.01398 44 12 H 1S -0.19357 0.05855 0.21349 0.02080 0.03603 45 13 H 1S -0.21426 -0.13995 -0.14545 -0.10113 0.21358 46 14 C 1S 0.10177 0.00688 -0.07303 0.00691 0.00781 47 1PX -0.21899 0.00977 0.23715 0.13459 -0.27346 48 1PY 0.15142 -0.19222 0.08886 -0.11978 0.20899 49 1PZ -0.07773 -0.06636 0.28250 -0.06617 -0.13175 50 15 H 1S 0.19882 -0.10909 -0.03201 -0.11815 0.21822 51 16 H 1S 0.08719 0.09503 -0.26886 0.03720 0.07061 52 17 C 1S 0.06502 0.07401 0.03143 0.03945 0.00610 53 1PX -0.11508 0.06369 -0.19440 0.12084 -0.17361 54 1PY 0.13288 0.14343 0.21191 0.19790 0.22893 55 1PZ -0.00895 0.19927 -0.02801 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1S -0.11963 0.11968 0.29683 -0.12504 -0.08096 57 19 H 1S -0.14410 -0.14992 -0.18646 0.02799 0.03579 21 22 23 24 25 O O O O O Eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 1 1 S 1S 0.16154 -0.06896 0.06171 0.07432 -0.03826 2 1PX 0.26150 -0.12887 0.05079 -0.09597 -0.01025 3 1PY -0.21478 0.17578 -0.02526 -0.05562 -0.00011 4 1PZ 0.04511 0.16660 0.12033 0.02709 -0.06542 5 1D 0 0.03012 -0.01206 -0.05058 -0.00380 -0.10129 6 1D+1 -0.02310 0.02028 0.01615 0.02857 0.09034 7 1D-1 0.01315 0.01781 0.06824 0.00607 0.10200 8 1D+2 0.06739 -0.02835 0.00619 -0.00212 -0.07116 9 1D-2 0.07406 -0.03656 0.05370 -0.02961 0.05689 10 2 O 1S 0.11069 -0.04439 0.03318 0.02720 -0.01188 11 1PX 0.53619 -0.25213 0.22077 -0.22254 -0.02068 12 1PY 0.14769 0.07247 0.18408 0.07676 0.12989 13 1PZ -0.17091 0.36291 0.28435 -0.02376 0.51099 14 3 O 1S -0.04272 0.12051 0.00205 -0.06578 -0.04857 15 1PX -0.06319 -0.04646 -0.06490 -0.10735 0.08862 16 1PY 0.13223 0.18507 0.07728 -0.00490 0.11877 17 1PZ 0.01325 -0.29485 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38 39 40 V V V V V Eigenvalues -- 0.11392 0.11639 0.12711 0.13555 0.13610 1 1 S 1S -0.00350 -0.05714 0.00872 0.02111 0.01512 2 1PX 0.00568 0.01818 0.00705 -0.03260 -0.04188 3 1PY -0.02468 0.09604 0.00703 0.03656 -0.07231 4 1PZ 0.02267 0.21418 -0.02838 -0.06515 -0.05104 5 1D 0 -0.04441 0.07918 0.01061 0.02620 -0.01363 6 1D+1 -0.01576 0.14662 -0.05031 -0.03246 -0.04527 7 1D-1 0.02643 0.10617 -0.03018 -0.00802 -0.04357 8 1D+2 -0.02208 -0.07459 0.02963 0.00769 -0.01430 9 1D-2 -0.02378 0.09239 -0.02467 0.01661 -0.06889 10 2 O 1S 0.00712 0.00611 -0.00447 -0.01731 0.00849 11 1PX 0.00236 -0.01282 -0.00172 0.00784 0.02513 12 1PY -0.01866 -0.05767 0.01507 0.04242 0.00008 13 1PZ -0.01377 -0.07924 0.01833 0.00607 0.02675 14 3 O 1S 0.00123 -0.11375 0.02592 0.01759 0.03232 15 1PX 0.03372 0.44177 -0.00243 -0.05267 -0.15760 16 1PY -0.05394 0.12867 -0.03018 -0.09560 -0.01884 17 1PZ 0.02020 -0.14504 -0.04729 0.05963 0.01959 18 4 C 1S 0.08418 -0.01379 -0.18230 0.15605 -0.04006 19 1PX 0.00343 -0.08218 0.12557 0.02240 0.09771 20 1PY 0.12631 0.06108 -0.17698 0.10082 -0.00236 21 1PZ -0.19320 0.10557 0.32501 -0.32141 0.16029 22 5 C 1S 0.03860 0.23237 0.40992 -0.07907 -0.09666 23 1PX -0.18225 0.55273 -0.15940 -0.27759 -0.08675 24 1PY 0.40260 0.21645 0.14335 0.36332 -0.19663 25 1PZ -0.15337 -0.11646 0.42565 -0.20247 0.18121 26 6 C 1S -0.10710 0.01164 -0.16749 -0.08180 0.26004 27 1PX -0.19401 -0.04184 -0.09668 -0.09013 0.26861 28 1PY 0.24699 0.02164 0.40472 0.25413 0.14861 29 1PZ 0.07343 0.23081 0.11608 0.16712 0.19166 30 7 C 1S -0.15736 -0.01650 -0.08507 0.15942 -0.14958 31 1PX -0.29607 0.18024 -0.00651 0.36093 0.17392 32 1PY 0.17676 0.06168 0.11548 -0.07126 0.12315 33 1PZ -0.08954 0.09449 0.04714 0.21417 0.36525 34 8 C 1S 0.01547 -0.09312 0.16655 -0.10795 -0.15867 35 1PX -0.21790 0.06475 -0.11163 0.29342 0.19413 36 1PY 0.41904 0.03916 -0.16966 -0.24355 0.31834 37 1PZ -0.19570 0.08314 0.00919 0.18319 0.01239 38 9 C 1S 0.12809 0.00868 -0.11323 -0.05379 0.16393 39 1PX 0.07191 0.08772 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0.18335 0.18890 0.20156 0.20272 1 1 S 1S 0.00416 0.00435 0.00029 0.02080 -0.00630 2 1PX -0.04392 -0.00284 -0.02033 0.02498 -0.00058 3 1PY -0.02169 0.00044 0.01469 -0.00223 0.00096 4 1PZ -0.00048 -0.02154 0.01077 -0.00351 -0.00752 5 1D 0 0.02163 0.00593 -0.09428 -0.05555 0.15475 6 1D+1 0.01750 -0.07833 0.03082 -0.02440 -0.09296 7 1D-1 0.00180 -0.08546 -0.07974 0.12744 -0.11156 8 1D+2 -0.04373 0.06405 0.07778 -0.09534 0.04846 9 1D-2 -0.03010 -0.06902 -0.05109 0.37319 -0.16361 10 2 O 1S 0.00353 -0.00163 -0.00406 -0.00840 0.00349 11 1PX 0.02253 0.00780 0.02080 -0.07418 0.02224 12 1PY -0.00349 0.01193 0.00647 0.02122 0.00221 13 1PZ 0.00000 0.02705 -0.00444 -0.04615 0.04905 14 3 O 1S 0.00313 0.00698 0.00654 0.00218 0.00524 15 1PX -0.00524 -0.03492 -0.01314 -0.04151 0.02027 16 1PY -0.01760 -0.02195 -0.02011 -0.01054 0.00525 17 1PZ -0.02547 0.01774 -0.02017 -0.03279 0.03860 18 4 C 1S -0.03744 0.31085 -0.24268 0.09696 -0.02858 19 1PX 0.11218 0.16438 -0.01540 0.11673 -0.07712 20 1PY 0.02434 0.28470 -0.01365 0.12045 -0.13875 21 1PZ 0.18932 0.21038 -0.07990 0.20398 -0.11292 22 5 C 1S 0.18941 -0.29241 -0.11718 0.14638 -0.06796 23 1PX -0.07934 0.07805 0.04478 -0.13424 0.01901 24 1PY 0.03687 0.18934 0.10928 -0.15906 0.08622 25 1PZ 0.12409 0.17111 0.22020 -0.15474 0.04350 26 6 C 1S -0.33800 -0.03049 -0.16501 -0.12763 -0.29870 27 1PX -0.17955 -0.01638 0.12665 0.17235 0.26958 28 1PY -0.06717 -0.05669 -0.01991 -0.02568 -0.14045 29 1PZ -0.25327 -0.05317 0.06939 0.11506 0.14285 30 7 C 1S 0.41378 -0.02649 -0.04265 0.00287 0.19247 31 1PX -0.01129 -0.03294 0.07183 -0.00716 -0.15907 32 1PY -0.29934 -0.04545 -0.10139 0.05279 0.23145 33 1PZ -0.13014 -0.07576 0.01595 0.01151 0.00024 34 8 C 1S -0.26876 0.11102 -0.34017 -0.00769 0.14234 35 1PX 0.28972 -0.03985 -0.06946 -0.02494 0.02544 36 1PY 0.17086 -0.05878 -0.12600 -0.05443 0.08432 37 1PZ 0.07137 0.06392 -0.23831 -0.01419 0.13769 38 9 C 1S 0.11858 -0.40214 0.05785 -0.38203 0.07521 39 1PX 0.06974 0.15152 -0.08671 0.00879 -0.06563 40 1PY 0.31299 0.12926 0.04648 0.19908 -0.08237 41 1PZ 0.07767 0.26270 -0.22798 -0.14289 -0.11752 42 10 H 1S 0.10922 0.03775 0.18648 0.05063 -0.11546 43 11 H 1S -0.08736 0.47673 0.29823 -0.31871 0.11930 44 12 H 1S -0.05965 -0.09796 0.52348 0.03965 -0.23332 45 13 H 1S -0.10504 0.10039 0.17544 0.44881 0.03286 46 14 C 1S 0.06949 -0.00990 0.09769 0.08901 0.16811 47 1PX 0.01265 0.00467 0.17426 0.19003 0.36012 48 1PY -0.05578 -0.02090 -0.05153 -0.05190 -0.17848 49 1PZ -0.00599 -0.01011 0.11513 0.12410 0.16408 50 15 H 1S 0.00600 0.03760 0.02854 0.04262 0.17650 51 16 H 1S -0.12444 -0.03242 0.03645 0.07133 0.01048 52 17 C 1S -0.08028 0.03323 0.02590 -0.01315 -0.12735 53 1PX -0.01412 -0.00730 0.05759 -0.00464 -0.16385 54 1PY 0.04590 -0.05336 -0.10414 0.03529 0.26735 55 1PZ -0.01592 -0.03666 -0.02672 0.02590 0.04103 56 18 H 1S 0.09318 0.04437 0.00411 -0.02572 0.02846 57 19 H 1S 0.03485 -0.03151 0.06889 -0.00252 -0.15563 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20975 0.21186 1 1 S 1S 0.02235 -0.02356 0.03582 -0.02047 0.00585 2 1PX 0.03202 -0.03929 0.03478 0.01794 -0.00498 3 1PY -0.00723 0.01700 -0.02538 0.00878 -0.00160 4 1PZ -0.00823 0.00097 -0.00919 0.02531 -0.01958 5 1D 0 0.23158 0.08664 0.13638 0.50023 -0.32448 6 1D+1 -0.26744 0.18259 -0.30650 -0.20594 0.14148 7 1D-1 -0.08888 -0.12476 0.06608 -0.39808 0.23257 8 1D+2 -0.01519 0.07813 -0.12791 0.21668 -0.09567 9 1D-2 0.38316 -0.45052 0.43698 -0.09854 -0.02082 10 2 O 1S -0.00719 0.00727 -0.00726 0.00949 -0.00352 11 1PX -0.09382 0.10247 -0.10429 -0.00373 0.01332 12 1PY 0.04833 -0.02563 0.04277 0.01446 -0.01762 13 1PZ 0.02926 0.04561 -0.00951 0.13372 -0.07279 14 3 O 1S -0.00328 0.00307 0.00033 0.01265 -0.00092 15 1PX -0.02196 0.04702 -0.05851 0.08800 -0.05277 16 1PY 0.01351 0.01907 -0.01018 0.05072 -0.01915 17 1PZ -0.02393 0.03211 -0.03233 0.08295 -0.03653 18 4 C 1S -0.12622 -0.16109 -0.17713 -0.13011 -0.27919 19 1PX -0.01680 -0.02146 -0.05010 0.08499 0.07140 20 1PY -0.02968 -0.06724 -0.05289 0.32563 0.30612 21 1PZ -0.00531 0.02486 -0.11191 -0.00419 -0.07420 22 5 C 1S -0.06321 0.06688 -0.06106 0.08711 -0.01840 23 1PX 0.09488 0.04168 0.00574 -0.03456 -0.03809 24 1PY 0.00009 -0.04177 0.06638 -0.10236 -0.01586 25 1PZ 0.15377 0.06158 0.13357 -0.17874 0.03641 26 6 C 1S 0.20747 0.09458 -0.08230 -0.00202 -0.00046 27 1PX -0.17813 -0.11995 0.01645 0.04554 0.01913 28 1PY 0.01905 0.04238 0.00164 -0.00518 0.05611 29 1PZ -0.14490 -0.07973 0.00239 0.04220 0.04085 30 7 C 1S 0.26569 -0.03979 -0.21709 -0.07038 -0.00902 31 1PX -0.03893 0.04379 0.05938 0.01675 -0.04562 32 1PY 0.24747 -0.09423 -0.26699 -0.01689 0.06884 33 1PZ 0.10478 -0.03246 -0.14162 -0.02128 0.00615 34 8 C 1S -0.08184 0.10023 0.11096 -0.02669 0.17162 35 1PX -0.00342 0.09329 0.02799 -0.10335 0.03387 36 1PY -0.04787 0.05647 0.18000 -0.02471 -0.02614 37 1PZ 0.01577 0.16741 0.19296 0.01130 0.05392 38 9 C 1S -0.02099 -0.17508 0.12369 -0.01256 0.00975 39 1PX -0.06645 -0.13032 -0.06924 0.04539 -0.04244 40 1PY 0.00694 0.04944 -0.07745 -0.05811 -0.17646 41 1PZ -0.16313 -0.40947 -0.15139 0.12182 0.03407 42 10 H 1S 0.06242 0.05396 0.07942 0.39673 0.48057 43 11 H 1S 0.16904 -0.00806 0.14634 -0.21689 0.00801 44 12 H 1S 0.07222 -0.24235 -0.28802 0.05892 -0.14546 45 13 H 1S 0.15642 0.49194 0.02512 -0.11333 -0.07350 46 14 C 1S -0.10369 -0.04073 0.02744 -0.00167 0.00308 47 1PX -0.24212 -0.15155 0.04516 0.04690 0.03272 48 1PY -0.00702 0.04682 0.02126 -0.00691 -0.28502 49 1PZ -0.20297 -0.09002 0.05671 0.03208 -0.17204 50 15 H 1S 0.01448 -0.06542 -0.03206 0.02056 0.27512 51 16 H 1S -0.16375 -0.05922 0.04348 0.04277 -0.26407 52 17 C 1S -0.15737 0.05171 0.13481 0.02480 -0.01134 53 1PX -0.06663 0.04020 0.04579 0.02224 0.04998 54 1PY 0.31423 -0.08580 -0.32195 -0.05940 0.04825 55 1PZ 0.16151 -0.01930 -0.16543 -0.01107 0.07375 56 18 H 1S -0.12707 0.00503 0.16471 0.00470 -0.08409 57 19 H 1S 0.00035 0.02880 0.00526 0.01796 0.04220 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 S 1S 0.00429 0.00025 -0.00010 -0.00530 0.01860 2 1PX -0.00678 0.00207 -0.00716 -0.00773 -0.01073 3 1PY -0.00116 0.00038 -0.00019 -0.02979 -0.04472 4 1PZ -0.01793 -0.00017 -0.01010 -0.03777 -0.11286 5 1D 0 -0.14966 -0.02491 0.03634 -0.35036 0.51215 6 1D+1 0.10629 -0.02522 0.10017 0.32754 0.69624 7 1D-1 0.09778 0.06008 -0.02586 -0.47070 -0.01303 8 1D+2 -0.04527 -0.04322 -0.00143 0.57826 -0.25220 9 1D-2 0.00507 -0.03888 0.02226 0.39062 0.19856 10 2 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 11 1PX 0.00749 0.00453 0.00592 -0.05558 0.02319 12 1PY -0.00418 -0.00471 0.00368 0.01489 0.02980 13 1PZ -0.03293 -0.01082 0.00449 0.05894 0.03973 14 3 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 15 1PX -0.04264 -0.00296 -0.00254 0.04779 -0.13662 16 1PY -0.00618 0.00628 -0.01070 -0.04732 -0.11558 17 1PZ -0.01873 -0.00421 -0.00817 -0.05653 -0.02970 18 4 C 1S -0.16837 -0.04711 0.00819 -0.00714 -0.00100 19 1PX 0.03819 -0.00213 0.00565 -0.01406 0.00985 20 1PY 0.19268 0.01993 -0.01676 -0.02820 -0.00028 21 1PZ -0.04590 -0.00952 0.02486 -0.01697 -0.01471 22 5 C 1S -0.09272 -0.01511 0.03757 0.01979 -0.07631 23 1PX 0.03154 0.03224 -0.00632 0.02427 -0.07027 24 1PY -0.07981 0.00603 -0.00034 0.02439 0.03340 25 1PZ 0.02497 0.04337 0.00748 -0.00236 0.08121 26 6 C 1S 0.04228 -0.01934 0.13313 -0.01753 -0.03185 27 1PX 0.02634 -0.11924 -0.09580 -0.01315 -0.00017 28 1PY -0.14639 -0.06405 0.12613 -0.00575 0.00845 29 1PZ -0.09445 -0.14830 0.00549 -0.00951 -0.01267 30 7 C 1S 0.15849 0.09400 0.00434 0.00584 -0.03240 31 1PX 0.00170 -0.12755 0.12259 -0.02959 -0.02313 32 1PY 0.07440 0.03014 0.06856 -0.01114 -0.03682 33 1PZ 0.05263 -0.09664 0.15197 -0.01597 -0.03780 34 8 C 1S 0.03761 0.06941 -0.06516 0.07689 0.06180 35 1PX 0.07364 -0.01176 0.03689 0.07587 0.01199 36 1PY -0.05339 0.01192 -0.04870 0.08462 0.01233 37 1PZ 0.03741 0.02589 -0.03124 0.03481 -0.09687 38 9 C 1S -0.00303 0.00044 -0.01580 0.03758 0.01630 39 1PX -0.03428 -0.01279 -0.00485 -0.01483 -0.00266 40 1PY -0.08529 -0.03944 0.02894 -0.00341 -0.01377 41 1PZ 0.00038 -0.01414 -0.01085 -0.00810 0.03156 42 10 H 1S 0.29067 0.04799 -0.01798 -0.01873 0.00151 43 11 H 1S 0.03893 0.02699 -0.02760 -0.00074 0.07006 44 12 H 1S -0.04822 -0.06023 0.05100 -0.11854 0.01325 45 13 H 1S -0.01645 0.00261 0.02524 -0.01507 -0.03320 46 14 C 1S 0.02895 -0.42556 -0.33521 -0.01402 -0.03302 47 1PX -0.06670 0.14662 0.05320 0.00982 0.03208 48 1PY 0.38927 0.11286 -0.16438 0.00419 -0.02069 49 1PZ 0.22638 0.21194 -0.06632 0.01012 0.01803 50 15 H 1S -0.38560 0.21286 0.38660 0.00723 0.05328 51 16 H 1S 0.31615 0.53067 0.11951 0.02066 0.02943 52 17 C 1S -0.00017 -0.18548 -0.23387 -0.00225 0.13206 53 1PX -0.27100 0.25424 -0.29058 0.02747 0.01783 54 1PY 0.16928 -0.01590 -0.10928 0.00123 0.03979 55 1PZ -0.12511 0.21549 -0.31806 0.01958 0.03838 56 18 H 1S 0.13660 -0.11391 0.54789 -0.01956 -0.13647 57 19 H 1S -0.31265 0.38645 -0.14693 0.02611 -0.08293 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 S 1S -0.00273 -0.06893 2 1PX -0.00178 -0.07162 3 1PY 0.01138 -0.22929 4 1PZ 0.02929 0.06913 5 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1S 0.00000 0.83733 Gross orbital populations: 1 1 1 S 1S 1.85390 2 1PX 0.99797 3 1PY 0.80252 4 1PZ 0.80451 5 1D 0 0.04957 6 1D+1 0.05346 7 1D-1 0.07310 8 1D+2 0.07028 9 1D-2 0.11759 10 2 O 1S 1.88315 11 1PX 1.71648 12 1PY 1.39320 13 1PZ 1.66001 14 3 O 1S 1.88040 15 1PX 1.36716 16 1PY 1.71257 17 1PZ 1.61230 18 4 C 1S 1.12905 19 1PX 1.03662 20 1PY 1.07576 21 1PZ 1.00906 22 5 C 1S 1.10024 23 1PX 0.80923 24 1PY 0.95996 25 1PZ 0.97412 26 6 C 1S 1.10897 27 1PX 0.97992 28 1PY 0.97832 29 1PZ 0.97858 30 7 C 1S 1.08589 31 1PX 0.93098 32 1PY 0.95030 33 1PZ 0.94753 34 8 C 1S 1.13417 35 1PX 1.09516 36 1PY 1.04216 37 1PZ 1.14225 38 9 C 1S 1.10952 39 1PX 0.98879 40 1PY 0.95484 41 1PZ 1.04238 42 10 H 1S 0.83579 43 11 H 1S 0.85104 44 12 H 1S 0.82106 45 13 H 1S 0.85036 46 14 C 1S 1.12109 47 1PX 1.02869 48 1PY 1.11187 49 1PZ 1.05135 50 15 H 1S 0.83925 51 16 H 1S 0.84309 52 17 C 1S 1.12049 53 1PX 1.10764 54 1PY 1.03564 55 1PZ 1.09417 56 18 H 1S 0.83919 57 19 H 1S 0.83733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822886 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652834 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045777 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 3.914700 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413739 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313001 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357947 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837329 Mulliken charges: 1 1 S 1.177114 2 O -0.652834 3 O -0.572438 4 C -0.250491 5 C 0.156448 6 C -0.045777 7 C 0.085300 8 C -0.413739 9 C -0.095523 10 H 0.164212 11 H 0.148958 12 H 0.178937 13 H 0.149642 14 C -0.313001 15 H 0.160752 16 H 0.156911 17 C -0.357947 18 H 0.160806 19 H 0.162671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177114 2 O -0.652834 3 O -0.572438 4 C -0.086280 5 C 0.305406 6 C -0.045777 7 C 0.085300 8 C -0.234801 9 C 0.054119 14 C 0.004662 17 C -0.034470 APT charges: 1 1 S 1.177114 2 O -0.652834 3 O -0.572438 4 C -0.250491 5 C 0.156448 6 C -0.045777 7 C 0.085300 8 C -0.413739 9 C -0.095523 10 H 0.164212 11 H 0.148958 12 H 0.178937 13 H 0.149642 14 C -0.313001 15 H 0.160752 16 H 0.156911 17 C -0.357947 18 H 0.160806 19 H 0.162671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.177114 2 O -0.652834 3 O -0.572438 4 C -0.086280 5 C 0.305406 6 C -0.045777 7 C 0.085300 8 C -0.234801 9 C 0.054119 14 C 0.004662 17 C -0.034470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1062 Y= -1.5585 Z= 3.1230 Tot= 3.6614 N-N= 3.528820948557D+02 E-N=-6.338389270520D+02 KE=-3.453723984062D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173093 -0.999077 2 O -1.112493 -0.981185 3 O -1.038664 -0.956226 4 O -1.011927 -1.000545 5 O -0.983654 -0.946551 6 O -0.902934 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727834 9 O -0.781768 -0.749975 10 O -0.711253 -0.715707 11 O -0.645825 -0.621754 12 O -0.637419 -0.551200 13 O -0.612839 -0.594911 14 O -0.597574 -0.545196 15 O -0.556856 -0.514595 16 O -0.547884 -0.456041 17 O -0.527908 -0.491692 18 O -0.518987 -0.510549 19 O -0.504748 -0.471616 20 O -0.494080 -0.420165 21 O -0.472679 -0.400290 22 O -0.466962 -0.399069 23 O -0.452832 -0.421818 24 O -0.433212 -0.421770 25 O -0.409317 -0.345897 26 O -0.397336 -0.289718 27 O -0.387828 -0.366196 28 O -0.359942 -0.363843 29 O -0.321811 -0.279239 30 V -0.009072 -0.213039 31 V -0.001552 -0.249595 32 V 0.017743 -0.190480 33 V 0.034634 -0.195789 34 V 0.041525 -0.142036 35 V 0.063435 -0.236780 36 V 0.113918 -0.216594 37 V 0.116394 -0.147275 38 V 0.127108 -0.230149 39 V 0.135546 -0.201908 40 V 0.136105 -0.215295 41 V 0.148376 -0.241373 42 V 0.183347 -0.238105 43 V 0.188896 -0.256780 44 V 0.201563 -0.211837 45 V 0.202718 -0.185709 46 V 0.203932 -0.171179 47 V 0.204266 -0.195798 48 V 0.206966 -0.171001 49 V 0.209755 -0.162878 50 V 0.211859 -0.216246 51 V 0.213562 -0.224536 52 V 0.221276 -0.246530 53 V 0.223958 -0.241740 54 V 0.228131 -0.129268 55 V 0.232127 -0.121854 56 V 0.235229 -0.247616 57 V 0.267517 -0.036189 Total kinetic energy from orbitals=-3.453723984062D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.983 8.769 86.536 12.503 11.314 66.952 This type of calculation cannot be archived. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 5 minutes 31.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 09:54:37 2016.