Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3736. 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 03-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__T ransition Structures\Ex3\ex3extexoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=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=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------ ex3extexoIRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90429 1.39144 -0.53583 C 1.41992 0.0037 -0.38968 C 0.77573 -0.80065 0.6823 C -0.27044 -0.09734 1.45667 C -0.21715 1.28288 1.58555 C 0.39477 2.05572 0.57739 H 1.19676 1.94081 -1.43278 H -0.82144 -0.69901 2.18016 H -0.74741 1.7839 2.39599 H 0.33112 3.13804 0.60042 C 1.11566 -2.06862 0.95795 H 1.87847 -2.61398 0.42292 C 2.40559 -0.44665 -1.17785 H 2.86179 0.14424 -1.95917 H 2.82502 -1.44038 -1.09814 H 0.64546 -2.65298 1.73507 S -1.6198 -0.12251 -0.43776 O -1.8837 -1.51065 -0.63223 O -0.7942 0.81523 -1.21518 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904287 1.391442 -0.535832 2 6 0 1.419916 0.003697 -0.389681 3 6 0 0.775731 -0.800646 0.682303 4 6 0 -0.270436 -0.097336 1.456668 5 6 0 -0.217154 1.282877 1.585553 6 6 0 0.394765 2.055719 0.577386 7 1 0 1.196758 1.940809 -1.432776 8 1 0 -0.821442 -0.699009 2.180164 9 1 0 -0.747413 1.783903 2.395993 10 1 0 0.331121 3.138041 0.600420 11 6 0 1.115664 -2.068621 0.957947 12 1 0 1.878468 -2.613980 0.422922 13 6 0 2.405585 -0.446651 -1.177850 14 1 0 2.861792 0.144243 -1.959172 15 1 0 2.825022 -1.440377 -1.098137 16 1 0 0.645463 -2.652976 1.735069 17 16 0 -1.619796 -0.122512 -0.437762 18 8 0 -1.883697 -1.510645 -0.632228 19 8 0 -0.794202 0.815227 -1.215179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487639 0.000000 3 C 2.511101 1.486974 0.000000 4 C 2.750725 2.505295 1.479443 0.000000 5 C 2.402018 2.866679 2.478457 1.387241 0.000000 6 C 1.392886 2.489367 2.883568 2.418941 1.410011 7 H 1.091720 2.211391 3.488036 3.828261 3.397401 8 H 3.837286 3.481607 2.192003 1.090442 2.155597 9 H 3.387881 3.953028 3.454938 2.156130 1.090419 10 H 2.161064 3.462642 3.964548 3.400396 2.170881 11 C 3.774664 2.490617 1.341378 2.460886 3.660988 12 H 4.232215 2.778997 2.138104 3.466975 4.574805 13 C 2.458591 1.339988 2.498381 3.771445 4.184068 14 H 2.722724 2.135898 3.495977 4.640816 4.831301 15 H 3.467652 2.135786 2.789053 4.232334 4.886015 16 H 4.645568 3.488875 2.134575 2.729043 4.032047 17 S 2.944940 3.042711 2.730011 2.325999 2.834842 18 O 4.025451 3.642241 3.050352 2.993917 3.936964 19 O 1.917916 2.498469 2.945534 2.871562 2.897547 6 7 8 9 10 6 C 0.000000 7 H 2.167291 0.000000 8 H 3.411244 4.908677 0.000000 9 H 2.164668 4.296963 2.493374 0.000000 10 H 1.084436 2.513280 4.306616 2.494195 0.000000 11 C 4.204129 4.668797 2.668713 4.514529 5.277562 12 H 4.902175 4.965324 3.747603 5.489047 5.959155 13 C 3.658703 2.688162 4.664080 5.262045 4.507290 14 H 4.021702 2.505410 5.604586 5.889169 4.681734 15 H 4.575611 3.767711 4.959192 5.947034 5.483297 16 H 4.855398 5.607319 2.483527 4.697108 5.909494 17 S 3.135869 3.630471 2.797008 3.525002 3.938922 18 O 4.401535 4.694956 3.113950 4.616851 5.294820 19 O 2.483093 2.297434 3.717796 3.739129 3.155664 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 C 2.975956 2.745476 0.000000 14 H 4.056515 3.774797 1.080622 0.000000 15 H 2.746648 2.141712 1.081560 1.803816 0.000000 16 H 1.080036 1.800986 4.055983 5.136532 3.774643 17 S 3.635668 4.380187 4.105665 4.740304 4.682870 18 O 3.440372 4.060120 4.452834 5.197990 4.732235 19 O 4.084929 4.646074 3.439821 3.790783 4.266173 16 17 18 19 16 H 0.000000 17 S 4.031853 0.000000 18 O 3.647693 1.426315 0.000000 19 O 4.775461 1.471508 2.633726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955194 1.1016926 0.9364689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571400500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541119156E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-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=9.95D-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=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-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=5.59D-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 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03078 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877271 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339774 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.856821 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863389 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833276 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841048 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319870 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838983 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830036 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612440 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610846 Mulliken charges: 1 1 C 0.122729 2 C -0.021837 3 C 0.069541 4 C -0.345770 5 C -0.005682 6 C -0.339774 7 H 0.143179 8 H 0.167768 9 H 0.136611 10 H 0.166724 11 C -0.357987 12 H 0.158952 13 C -0.319870 14 H 0.156597 15 H 0.161126 16 H 0.161017 17 S 1.169964 18 O -0.612440 19 O -0.610846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265908 2 C -0.021837 3 C 0.069541 4 C -0.178003 5 C 0.130929 6 C -0.173050 11 C -0.038019 13 C -0.002147 17 S 1.169964 18 O -0.612440 19 O -0.610846 APT charges: 1 1 C 0.122729 2 C -0.021837 3 C 0.069541 4 C -0.345770 5 C -0.005682 6 C -0.339774 7 H 0.143179 8 H 0.167768 9 H 0.136611 10 H 0.166724 11 C -0.357987 12 H 0.158952 13 C -0.319870 14 H 0.156597 15 H 0.161126 16 H 0.161017 17 S 1.169964 18 O -0.612440 19 O -0.610846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265908 2 C -0.021837 3 C 0.069541 4 C -0.178003 5 C 0.130929 6 C -0.173050 11 C -0.038019 13 C -0.002147 17 S 1.169964 18 O -0.612440 19 O -0.610846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4844 Tot= 1.9350 N-N= 3.495571400500D+02 E-N=-6.274479903227D+02 KE=-3.453933475027D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.763 17.927 123.287 -17.793 -5.504 75.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006098 0.000033697 0.000007173 2 6 -0.000000238 -0.000032456 0.000002258 3 6 -0.000016792 0.000001101 0.000007716 4 6 0.000017787 -0.000015537 -0.000014065 5 6 0.000002535 0.000001278 0.000004214 6 6 0.000008969 -0.000006662 -0.000021452 7 1 -0.000002663 0.000006635 0.000004607 8 1 0.000002326 0.000004231 0.000004260 9 1 -0.000000451 0.000003840 0.000000202 10 1 0.000000640 0.000001176 0.000003757 11 6 0.000003498 0.000003083 0.000003586 12 1 0.000001645 0.000000275 0.000000861 13 6 0.000003499 0.000003048 0.000005217 14 1 -0.000000772 -0.000000075 -0.000000640 15 1 0.000000263 -0.000000096 0.000000159 16 1 -0.000000490 -0.000000671 -0.000000773 17 16 -0.000016765 -0.000015362 -0.000006283 18 8 -0.000002892 -0.000004131 0.000002682 19 8 0.000005998 0.000016626 -0.000003475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033697 RMS 0.000009496 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 6 0 0.928306 1.379140 -0.532132 2 6 0 1.466724 -0.000641 -0.374174 3 6 0 0.823090 -0.803995 0.698754 4 6 0 -0.235371 -0.102457 1.458085 5 6 0 -0.168168 1.284095 1.599644 6 6 0 0.438876 2.052261 0.597551 7 1 0 1.228476 1.934207 -1.423761 8 1 0 -0.779217 -0.700550 2.189888 9 1 0 -0.687970 1.778221 2.421176 10 1 0 0.393836 3.135225 0.620941 11 6 0 1.164190 -2.071199 0.975542 12 1 0 1.929036 -2.615735 0.442935 13 6 0 2.454413 -0.447998 -1.160760 14 1 0 2.907966 0.142108 -1.944242 15 1 0 2.878896 -1.439545 -1.076736 16 1 0 0.692615 -2.655754 1.751582 17 16 0 -1.568228 -0.123970 -0.414430 18 8 0 -1.833467 -1.512587 -0.615936 19 8 0 -0.727088 0.819757 -1.191204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489510 0.000000 3 C 2.508432 1.486881 0.000000 4 C 2.740481 2.502931 1.479554 0.000000 5 C 2.399117 2.866945 2.480789 1.395379 0.000000 6 C 1.403146 2.493016 2.883758 2.416182 1.400989 7 H 1.092338 2.214054 3.488145 3.820456 3.393264 8 H 3.827550 3.479732 2.191248 1.090422 2.158839 9 H 3.390228 3.952346 3.452228 2.160865 1.090537 10 H 2.167734 3.460491 3.963302 3.402836 2.168038 11 C 3.772739 2.490074 1.341181 2.463243 3.663698 12 H 4.232168 2.778510 2.137981 3.468683 4.576562 13 C 2.462236 1.339543 2.499148 3.769971 4.183050 14 H 2.728251 2.136041 3.496748 4.638557 4.829686 15 H 3.470789 2.135010 2.789736 4.232231 4.885266 16 H 4.642335 3.488225 2.134124 2.732513 4.035647 17 S 2.916484 3.037723 2.723970 2.298539 2.828306 18 O 3.999562 3.638088 3.047590 2.973876 3.937442 19 O 1.867516 2.480604 2.934546 2.847980 2.883892 6 7 8 9 10 6 C 0.000000 7 H 2.173271 0.000000 8 H 3.405474 4.902166 0.000000 9 H 2.161131 4.298912 2.491209 0.000000 10 H 1.084152 2.513936 4.307065 2.500522 0.000000 11 C 4.203793 4.669483 2.670233 4.509810 5.275039 12 H 4.902517 4.967627 3.748922 5.483522 5.955003 13 C 3.661330 2.692024 4.663366 5.259362 4.501102 14 H 4.025643 2.510619 5.603251 5.887657 4.675442 15 H 4.577078 3.771806 4.959711 5.942385 5.475961 16 H 4.854027 5.606933 2.486207 4.691962 5.907881 17 S 3.128667 3.616130 2.781628 3.526167 3.942594 18 O 4.398208 4.680648 3.105397 4.622297 5.300273 19 O 2.465397 2.262810 3.707537 3.737576 3.146702 11 12 13 14 15 11 C 0.000000 12 H 1.079435 0.000000 13 C 2.977120 2.747170 0.000000 14 H 4.057662 3.776587 1.080638 0.000000 15 H 2.747917 2.143608 1.081856 1.804172 0.000000 16 H 1.079966 1.800805 4.057075 5.137600 3.776027 17 S 3.631781 4.378907 4.104100 4.737873 4.684688 18 O 3.439592 4.061351 4.451527 5.194574 4.735402 19 O 4.077909 4.639828 3.424919 3.773578 4.256838 16 17 18 19 16 H 0.000000 17 S 4.026531 0.000000 18 O 3.645965 1.428010 0.000000 19 O 4.770191 1.483750 2.644775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978831 1.1074124 0.9394892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8900856850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.090619 -0.004569 0.031542 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907992201741E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=9.12D-06 Max=9.52D-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=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005361588 -0.002539021 -0.003256292 2 6 -0.000019657 -0.000381604 -0.000210068 3 6 -0.000037510 -0.000189742 0.000061739 4 6 -0.002848857 -0.001054452 -0.003518519 5 6 0.000260604 0.001361941 -0.000533582 6 6 -0.001036464 -0.000022028 0.001244616 7 1 -0.000173365 -0.000025533 -0.000095632 8 1 -0.000056993 0.000029852 -0.000088262 9 1 0.000278673 -0.000104294 0.000123501 10 1 0.000317732 -0.000079922 0.000075733 11 6 0.000119988 -0.000007371 0.000185209 12 1 0.000040084 0.000007321 0.000048749 13 6 0.000154213 0.000218966 0.000122378 14 1 -0.000029046 0.000001852 -0.000020429 15 1 0.000086298 0.000064685 0.000067673 16 1 -0.000011720 -0.000007069 -0.000000814 17 16 0.001610553 0.000026694 0.004300291 18 8 0.000638141 0.000022755 -0.000077530 19 8 0.006068916 0.002676969 0.001571240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068916 RMS 0.001572017 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 = 0.000006226 at pt 44 Maximum DWI gradient std dev = 0.035652276 at pt 38 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904522 1.368694 -0.545373 2 6 0 1.466479 -0.002330 -0.374805 3 6 0 0.823202 -0.804719 0.699018 4 6 0 -0.247815 -0.105683 1.442800 5 6 0 -0.167070 1.288680 1.597274 6 6 0 0.434806 2.051594 0.601989 7 1 0 1.217118 1.931436 -1.428990 8 1 0 -0.782564 -0.699396 2.184856 9 1 0 -0.675421 1.774522 2.430649 10 1 0 0.410214 3.134805 0.625108 11 6 0 1.164801 -2.071430 0.976276 12 1 0 1.930990 -2.615466 0.445410 13 6 0 2.455273 -0.447200 -1.160428 14 1 0 2.906582 0.142172 -1.945775 15 1 0 2.883671 -1.437063 -1.073106 16 1 0 0.691957 -2.656183 1.751310 17 16 0 -1.565386 -0.123541 -0.407606 18 8 0 -1.831444 -1.512779 -0.616220 19 8 0 -0.707579 0.828005 -1.185718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491508 0.000000 3 C 2.505763 1.486852 0.000000 4 C 2.730293 2.500634 1.479507 0.000000 5 C 2.397009 2.867801 2.483912 1.405215 0.000000 6 C 1.415424 2.497414 2.884231 2.413872 1.391002 7 H 1.093240 2.216515 3.488572 3.813537 3.389305 8 H 3.818037 3.477925 2.190272 1.090458 2.162528 9 H 3.393762 3.951646 3.449188 2.166532 1.090402 10 H 2.175665 3.457909 3.961802 3.406227 2.164843 11 C 3.770625 2.489498 1.340939 2.465216 3.667404 12 H 4.231882 2.777950 2.137830 3.470013 4.579411 13 C 2.465885 1.338965 2.499803 3.768303 4.182688 14 H 2.733812 2.136054 3.497429 4.636173 4.828563 15 H 3.473875 2.134132 2.790308 4.231851 4.885451 16 H 4.638919 3.487576 2.133650 2.735580 4.040247 17 S 2.888977 3.034464 2.719186 2.271633 2.822977 18 O 3.974093 3.635387 3.046038 2.954212 3.939273 19 O 1.816936 2.464460 2.925972 2.827059 2.872180 6 7 8 9 10 6 C 0.000000 7 H 2.179754 0.000000 8 H 3.399324 4.896927 0.000000 9 H 2.157167 4.301527 2.488405 0.000000 10 H 1.083737 2.513665 4.307741 2.507778 0.000000 11 C 4.203844 4.670222 2.671212 4.504770 5.272343 12 H 4.903523 4.969639 3.749717 5.477823 5.950687 13 C 3.665020 2.695007 4.662415 5.256721 4.494571 14 H 4.030716 2.514523 5.601799 5.886289 4.668742 15 H 4.579696 3.775029 4.959814 5.937821 5.468447 16 H 4.852858 5.606813 2.488210 4.686402 5.906204 17 S 3.122701 3.606728 2.768625 3.528509 3.947951 18 O 4.395984 4.670861 3.099641 4.628839 5.307162 19 O 2.449103 2.231860 3.701263 3.738320 3.138451 11 12 13 14 15 11 C 0.000000 12 H 1.079278 0.000000 13 C 2.978077 2.748630 0.000000 14 H 4.058598 3.778110 1.080652 0.000000 15 H 2.748982 2.145257 1.082118 1.804455 0.000000 16 H 1.079906 1.800621 4.057968 5.138462 3.777194 17 S 3.628128 4.377439 4.103314 4.736567 4.686399 18 O 3.438839 4.061882 4.450568 5.191866 4.737804 19 O 4.072683 4.634666 3.410340 3.756357 4.247387 16 17 18 19 16 H 0.000000 17 S 4.021292 0.000000 18 O 3.644190 1.429786 0.000000 19 O 4.767012 1.498910 2.658322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996087 1.1124880 0.9420073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1675320156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000201 -0.000028 0.000092 Rot= 1.000000 -0.000020 -0.000043 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755080052488E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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=1.19D-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=5.65D-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=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012111313 -0.005472742 -0.006909194 2 6 -0.000032466 -0.000800556 -0.000348484 3 6 0.000117012 -0.000391349 0.000135542 4 6 -0.006392484 -0.001868370 -0.007834041 5 6 0.000412482 0.002483913 -0.000960863 6 6 -0.002046741 -0.000091476 0.002277127 7 1 -0.000438260 -0.000117780 -0.000187859 8 1 -0.000146493 0.000057899 -0.000227071 9 1 0.000598877 -0.000213069 0.000353140 10 1 0.000725712 -0.000101961 0.000169863 11 6 0.000278847 -0.000077851 0.000381124 12 1 0.000088229 0.000009695 0.000098771 13 6 0.000399464 0.000410819 0.000204012 14 1 -0.000064719 -0.000000356 -0.000057483 15 1 0.000197314 0.000120387 0.000147667 16 1 -0.000031037 -0.000022486 -0.000008603 17 16 0.003599499 0.000309013 0.009612805 18 8 0.001395526 -0.000121181 -0.000193935 19 8 0.013450550 0.005887450 0.003347482 ------------------------------------------------------------------- Cartesian Forces: Max 0.013450550 RMS 0.003464226 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 = 0.000004250 at pt 70 Maximum DWI gradient std dev = 0.011264364 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61010 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880910 1.358138 -0.558621 2 6 0 1.466470 -0.003885 -0.375327 3 6 0 0.823548 -0.805402 0.699327 4 6 0 -0.260221 -0.109084 1.427529 5 6 0 -0.166173 1.293355 1.595256 6 6 0 0.430829 2.051165 0.606435 7 1 0 1.207340 1.928851 -1.433422 8 1 0 -0.785855 -0.698329 2.179827 9 1 0 -0.662339 1.770429 2.440545 10 1 0 0.427242 3.134224 0.629182 11 6 0 1.165370 -2.071651 0.976990 12 1 0 1.932840 -2.615248 0.447711 13 6 0 2.456104 -0.446455 -1.160092 14 1 0 2.905190 0.142195 -1.947263 15 1 0 2.888220 -1.434678 -1.069770 16 1 0 0.691239 -2.656666 1.750988 17 16 0 -1.562829 -0.123281 -0.400544 18 8 0 -1.829442 -1.513129 -0.616520 19 8 0 -0.688005 0.836662 -1.181114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493849 0.000000 3 C 2.503324 1.486829 0.000000 4 C 2.720241 2.498563 1.479761 0.000000 5 C 2.395781 2.869068 2.487371 1.415561 0.000000 6 C 1.428360 2.501927 2.884932 2.412140 1.381468 7 H 1.094324 2.218599 3.488847 3.806830 3.385747 8 H 3.808708 3.476210 2.189411 1.090620 2.166225 9 H 3.398028 3.950842 3.445955 2.172664 1.090089 10 H 2.184301 3.454961 3.960130 3.410133 2.161999 11 C 3.768617 2.488992 1.340644 2.467178 3.671311 12 H 4.231673 2.777428 2.137611 3.471371 4.582563 13 C 2.469729 1.338320 2.500305 3.766700 4.182729 14 H 2.739445 2.135940 3.497945 4.633810 4.827824 15 H 3.477124 2.133259 2.790800 4.231593 4.886087 16 H 4.635614 3.487040 2.133231 2.738626 4.045006 17 S 2.862071 3.031756 2.714738 2.244736 2.817929 18 O 3.948865 3.633047 3.044780 2.934610 3.941417 19 O 1.766615 2.448994 2.918429 2.807571 2.861663 6 7 8 9 10 6 C 0.000000 7 H 2.186079 0.000000 8 H 3.393464 4.891877 0.000000 9 H 2.153553 4.304464 2.485557 0.000000 10 H 1.083304 2.513127 4.308661 2.515584 0.000000 11 C 4.204102 4.670746 2.672099 4.499344 5.269434 12 H 4.904756 4.971302 3.750481 5.471791 5.946106 13 C 3.668850 2.697443 4.661416 5.253937 4.487654 14 H 4.035840 2.517711 5.600283 5.884834 4.661602 15 H 4.582524 3.777688 4.959931 5.933084 5.460560 16 H 4.851957 5.606584 2.490139 4.680473 5.904451 17 S 3.117193 3.598877 2.755483 3.531119 3.953739 18 O 4.394159 4.662253 3.093951 4.635680 5.314347 19 O 2.433545 2.202014 3.696174 3.740187 3.130454 11 12 13 14 15 11 C 0.000000 12 H 1.079186 0.000000 13 C 2.978989 2.750000 0.000000 14 H 4.059476 3.779531 1.080659 0.000000 15 H 2.750122 2.146915 1.082343 1.804664 0.000000 16 H 1.079868 1.800505 4.058839 5.139286 3.778446 17 S 3.624475 4.375972 4.102826 4.735611 4.688226 18 O 3.438040 4.062267 4.449626 5.189193 4.740034 19 O 4.068255 4.630073 3.395917 3.739027 4.238014 16 17 18 19 16 H 0.000000 17 S 4.015962 0.000000 18 O 3.642335 1.431575 0.000000 19 O 4.764753 1.515288 2.672670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011070 1.1172585 0.9443192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4250038977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000227 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484465462500E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=9.63D-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=8.79D-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=7.93D-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=6.00D-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=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018839893 -0.008378768 -0.010463460 2 6 0.000050494 -0.001202496 -0.000429681 3 6 0.000354858 -0.000575622 0.000215222 4 6 -0.009970836 -0.002682544 -0.012248423 5 6 0.000447826 0.003512913 -0.001213489 6 6 -0.002942555 -0.000103709 0.003176416 7 1 -0.000614373 -0.000180705 -0.000244935 8 1 -0.000238401 0.000080059 -0.000359891 9 1 0.000946766 -0.000337238 0.000617972 10 1 0.001178666 -0.000127164 0.000265098 11 6 0.000430742 -0.000142576 0.000598105 12 1 0.000137703 0.000014151 0.000150931 13 6 0.000662072 0.000591415 0.000301471 14 1 -0.000102758 -0.000003155 -0.000094015 15 1 0.000304000 0.000178641 0.000218539 16 1 -0.000054712 -0.000041380 -0.000020206 17 16 0.005229354 0.000404693 0.015439843 18 8 0.002174771 -0.000395283 -0.000343341 19 8 0.020846279 0.009388769 0.004433844 ------------------------------------------------------------------- Cartesian Forces: Max 0.020846279 RMS 0.005371572 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 = 0.000004324 at pt 26 Maximum DWI gradient std dev = 0.006973387 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91517 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857369 1.347643 -0.571678 2 6 0 1.466563 -0.005372 -0.375807 3 6 0 0.824044 -0.806092 0.699586 4 6 0 -0.272764 -0.112444 1.412102 5 6 0 -0.165547 1.297756 1.593635 6 6 0 0.427123 2.050882 0.610521 7 1 0 1.198735 1.926338 -1.437136 8 1 0 -0.789543 -0.697357 2.174377 9 1 0 -0.648537 1.765818 2.450913 10 1 0 0.445152 3.133362 0.633208 11 6 0 1.165916 -2.071850 0.977760 12 1 0 1.934833 -2.614956 0.450093 13 6 0 2.456957 -0.445711 -1.159715 14 1 0 2.903676 0.142206 -1.948766 15 1 0 2.892837 -1.432195 -1.066522 16 1 0 0.690391 -2.657261 1.750587 17 16 0 -1.560434 -0.123094 -0.393143 18 8 0 -1.827370 -1.513573 -0.616870 19 8 0 -0.668465 0.845565 -1.177296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496707 0.000000 3 C 2.501159 1.486759 0.000000 4 C 2.710062 2.496667 1.480478 0.000000 5 C 2.395293 2.870650 2.490942 1.425873 0.000000 6 C 1.441267 2.506284 2.885789 2.410882 1.372942 7 H 1.095644 2.220283 3.488860 3.800013 3.382596 8 H 3.799364 3.474522 2.188720 1.090985 2.169588 9 H 3.402746 3.949825 3.442435 2.179037 1.089627 10 H 2.193278 3.451528 3.958189 3.414284 2.159819 11 C 3.766815 2.488547 1.340299 2.469358 3.675098 12 H 4.231682 2.776925 2.137309 3.472969 4.585696 13 C 2.473982 1.337643 2.500655 3.765194 4.183078 14 H 2.745327 2.135714 3.498272 4.631420 4.827425 15 H 3.480732 2.132408 2.791245 4.231590 4.887002 16 H 4.632500 3.486619 2.132908 2.741958 4.049621 17 S 2.835615 3.029336 2.710402 2.217457 2.812794 18 O 3.923827 3.630810 3.043613 2.914908 3.943546 19 O 1.716690 2.434096 2.911742 2.789148 2.852273 6 7 8 9 10 6 C 0.000000 7 H 2.191756 0.000000 8 H 3.388029 4.886722 0.000000 9 H 2.150663 4.307564 2.482657 0.000000 10 H 1.082868 2.512194 4.309766 2.523962 0.000000 11 C 4.204474 4.671007 2.673004 4.493342 5.266161 12 H 4.906013 4.972607 3.751342 5.465186 5.941030 13 C 3.672456 2.699389 4.660392 5.250865 4.480144 14 H 4.040582 2.520261 5.598665 5.883155 4.653809 15 H 4.585198 3.779825 4.960176 5.927982 5.452023 16 H 4.851358 5.606191 2.492193 4.674058 5.902541 17 S 3.111896 3.592090 2.741571 3.533864 3.959833 18 O 4.392558 4.654368 3.087775 4.642773 5.321753 19 O 2.418552 2.173022 3.691746 3.743149 3.122833 11 12 13 14 15 11 C 0.000000 12 H 1.079180 0.000000 13 C 2.979918 2.751312 0.000000 14 H 4.060346 3.780890 1.080652 0.000000 15 H 2.751455 2.148678 1.082509 1.804774 0.000000 16 H 1.079858 1.800476 4.059750 5.140123 3.779903 17 S 3.620775 4.374621 4.102578 4.734832 4.690289 18 O 3.437191 4.062712 4.448648 5.186362 4.742274 19 O 4.064546 4.626096 3.381710 3.721568 4.228869 16 17 18 19 16 H 0.000000 17 S 4.010461 0.000000 18 O 3.640329 1.433436 0.000000 19 O 4.763275 1.532582 2.687503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025043 1.1218071 0.9464909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6715389342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107500535978E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-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=5.39D-07 Max=6.18D-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=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 6 -0.024136392 -0.010621672 -0.013145024 2 6 0.000097809 -0.001497555 -0.000510505 3 6 0.000571146 -0.000743454 0.000190830 4 6 -0.013062743 -0.003276717 -0.016020615 5 6 0.000301538 0.004067011 -0.001209199 6 6 -0.003466339 -0.000080536 0.003601800 7 1 -0.000707381 -0.000232658 -0.000265059 8 1 -0.000357838 0.000087914 -0.000516140 9 1 0.001271366 -0.000471900 0.000858734 10 1 0.001598004 -0.000174339 0.000336765 11 6 0.000546297 -0.000172983 0.000853287 12 1 0.000194439 0.000028941 0.000213078 13 6 0.000910786 0.000776642 0.000425673 14 1 -0.000144333 -0.000002961 -0.000127786 15 1 0.000409412 0.000239714 0.000282755 16 1 -0.000083464 -0.000062213 -0.000035336 17 16 0.006457385 0.000457914 0.020958894 18 8 0.002953610 -0.000606764 -0.000538245 19 8 0.026646697 0.012285617 0.004646094 ------------------------------------------------------------------- Cartesian Forces: Max 0.026646697 RMS 0.006927278 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 = 0.000008477 at pt 27 Maximum DWI gradient std dev = 0.005791232 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22025 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833987 1.337333 -0.584395 2 6 0 1.466649 -0.006817 -0.376300 3 6 0 0.824605 -0.806815 0.699711 4 6 0 -0.285649 -0.115645 1.396310 5 6 0 -0.165231 1.301652 1.592386 6 6 0 0.423778 2.050650 0.614048 7 1 0 1.191028 1.923767 -1.440258 8 1 0 -0.794100 -0.696551 2.168020 9 1 0 -0.633839 1.760510 2.461794 10 1 0 0.464136 3.132060 0.637173 11 6 0 1.166450 -2.072010 0.978652 12 1 0 1.937171 -2.614483 0.452810 13 6 0 2.457870 -0.444915 -1.159268 14 1 0 2.901950 0.142240 -1.950347 15 1 0 2.897793 -1.429438 -1.063162 16 1 0 0.689343 -2.657989 1.750088 17 16 0 -1.558093 -0.122912 -0.385247 18 8 0 -1.825120 -1.514023 -0.617309 19 8 0 -0.649119 0.854557 -1.174280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500101 0.000000 3 C 2.499278 1.486613 0.000000 4 C 2.699616 2.494903 1.481766 0.000000 5 C 2.395431 2.872429 2.494449 1.435854 0.000000 6 C 1.453740 2.510287 2.886712 2.409991 1.365678 7 H 1.097216 2.221515 3.488525 3.792874 3.379851 8 H 3.789874 3.472792 2.188217 1.091563 2.172474 9 H 3.407765 3.948452 3.438482 2.185509 1.089043 10 H 2.202286 3.447420 3.955829 3.418487 2.158456 11 C 3.765271 2.488179 1.339919 2.471921 3.678537 12 H 4.231981 2.776461 2.136920 3.474955 4.588555 13 C 2.478685 1.336970 2.500866 3.763814 4.183629 14 H 2.751461 2.135399 3.498410 4.628974 4.827296 15 H 3.484758 2.131620 2.791682 4.231945 4.888037 16 H 4.629614 3.486322 2.132705 2.745775 4.053877 17 S 2.809630 3.026982 2.705939 2.189318 2.807219 18 O 3.898996 3.628430 3.042323 2.894839 3.945378 19 O 1.667526 2.419755 2.905832 2.771522 2.844025 6 7 8 9 10 6 C 0.000000 7 H 2.196576 0.000000 8 H 3.383071 4.881236 0.000000 9 H 2.148697 4.310777 2.479746 0.000000 10 H 1.082410 2.510789 4.311022 2.532970 0.000000 11 C 4.204857 4.670970 2.673993 4.486531 5.262337 12 H 4.907120 4.973545 3.752366 5.457717 5.935198 13 C 3.675598 2.700833 4.659342 5.247347 4.471792 14 H 4.044686 2.522158 5.596901 5.881121 4.645128 15 H 4.587461 3.781433 4.960618 5.922289 5.442526 16 H 4.851019 5.605575 2.494495 4.666955 5.900335 17 S 3.106570 3.586029 2.726155 3.536548 3.966056 18 O 4.390977 4.646805 3.080474 4.650010 5.329213 19 O 2.404135 2.144783 3.687536 3.747268 3.115722 11 12 13 14 15 11 C 0.000000 12 H 1.079258 0.000000 13 C 2.980923 2.752626 0.000000 14 H 4.061268 3.782259 1.080631 0.000000 15 H 2.753080 2.150650 1.082615 1.804796 0.000000 16 H 1.079869 1.800527 4.060755 5.141024 3.781661 17 S 3.616951 4.373458 4.102529 4.734112 4.692706 18 O 3.436267 4.063373 4.447552 5.183183 4.744665 19 O 4.061551 4.622830 3.367823 3.704020 4.220138 16 17 18 19 16 H 0.000000 17 S 4.004652 0.000000 18 O 3.638097 1.435391 0.000000 19 O 4.762497 1.550564 2.702474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039213 1.1262006 0.9485790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9142691153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344924065070E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-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=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-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 6 -0.026965461 -0.011733076 -0.014408811 2 6 0.000037074 -0.001659757 -0.000608402 3 6 0.000660627 -0.000882290 0.000025198 4 6 -0.015320778 -0.003493173 -0.018723793 5 6 0.000009103 0.003953608 -0.001029090 6 6 -0.003513346 -0.000120789 0.003437783 7 1 -0.000720657 -0.000269992 -0.000254205 8 1 -0.000509036 0.000076826 -0.000694157 9 1 0.001530220 -0.000606594 0.001032365 10 1 0.001923299 -0.000244215 0.000376766 11 6 0.000616265 -0.000149483 0.001145340 12 1 0.000260238 0.000057149 0.000289909 13 6 0.001131973 0.000974146 0.000570449 14 1 -0.000186607 0.000001599 -0.000156908 15 1 0.000510373 0.000302798 0.000341725 16 1 -0.000116715 -0.000081872 -0.000052626 17 16 0.007295561 0.000608203 0.025551796 18 8 0.003713069 -0.000634535 -0.000779603 19 8 0.029644798 0.013901447 0.003936265 ------------------------------------------------------------------- Cartesian Forces: Max 0.029644798 RMS 0.007878500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010606 at pt 28 Maximum DWI gradient std dev = 0.004919801 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52531 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811052 1.327346 -0.596632 2 6 0 1.466634 -0.008240 -0.376852 3 6 0 0.825128 -0.807596 0.699628 4 6 0 -0.299136 -0.118642 1.379849 5 6 0 -0.165228 1.304892 1.591419 6 6 0 0.420836 2.050353 0.616953 7 1 0 1.184111 1.921098 -1.442890 8 1 0 -0.799981 -0.695993 2.160265 9 1 0 -0.618005 1.754265 2.473235 10 1 0 0.484450 3.130133 0.641126 11 6 0 1.166984 -2.072104 0.979740 12 1 0 1.940070 -2.613706 0.456167 13 6 0 2.458889 -0.444002 -1.158722 14 1 0 2.899933 0.142339 -1.952065 15 1 0 2.903359 -1.426230 -1.059483 16 1 0 0.688009 -2.658853 1.749464 17 16 0 -1.555713 -0.122673 -0.376640 18 8 0 -1.822555 -1.514387 -0.617882 19 8 0 -0.630250 0.863459 -1.172196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503955 0.000000 3 C 2.497692 1.486374 0.000000 4 C 2.688843 2.493217 1.483688 0.000000 5 C 2.396079 2.874262 2.497740 1.445386 0.000000 6 C 1.465536 2.513791 2.887587 2.409338 1.359694 7 H 1.099030 2.222296 3.487839 3.785289 3.377493 8 H 3.780187 3.470953 2.187898 1.092351 2.174866 9 H 3.412996 3.946535 3.433867 2.192019 1.088367 10 H 2.211052 3.442433 3.952871 3.422609 2.157925 11 C 3.764027 2.487905 1.339518 2.474997 3.681446 12 H 4.232607 2.776061 2.136446 3.477438 4.590914 13 C 2.483744 1.336330 2.500967 3.762566 4.184243 14 H 2.757692 2.135021 3.498380 4.626424 4.827320 15 H 3.489149 2.130930 2.792172 4.232742 4.889022 16 H 4.626996 3.486148 2.132630 2.750226 4.057618 17 S 2.784337 3.024513 2.701088 2.159689 2.800830 18 O 3.874504 3.625650 3.040659 2.873994 3.946654 19 O 1.619820 2.406107 2.900737 2.754468 2.837019 6 7 8 9 10 6 C 0.000000 7 H 2.200511 0.000000 8 H 3.378554 4.875296 0.000000 9 H 2.147706 4.314104 2.476859 0.000000 10 H 1.081922 2.508867 4.312399 2.542645 0.000000 11 C 4.205117 4.670663 2.675121 4.478595 5.257735 12 H 4.907889 4.974167 3.753592 5.448988 5.928298 13 C 3.678109 2.701760 4.658262 5.243163 4.462320 14 H 4.047998 2.523348 5.594946 5.878560 4.635311 15 H 4.589116 3.782515 4.961326 5.915712 5.431725 16 H 4.850833 5.604747 2.497137 4.658876 5.897644 17 S 3.100970 3.580576 2.708452 3.538923 3.972261 18 O 4.389190 4.639314 3.071404 4.657255 5.336565 19 O 2.390513 2.117494 3.683204 3.752713 3.109422 11 12 13 14 15 11 C 0.000000 12 H 1.079409 0.000000 13 C 2.982072 2.754025 0.000000 14 H 4.062309 3.783742 1.080606 0.000000 15 H 2.755102 2.152956 1.082670 1.804750 0.000000 16 H 1.079892 1.800642 4.061912 5.142043 3.783824 17 S 3.612911 4.372563 4.102674 4.733390 4.695621 18 O 3.435227 4.064410 4.446233 5.179448 4.747320 19 O 4.059360 4.620474 3.354461 3.686516 4.212098 16 17 18 19 16 H 0.000000 17 S 3.998352 0.000000 18 O 3.635528 1.437452 0.000000 19 O 4.762414 1.569028 2.717168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054813 1.1304890 0.9506276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1582799354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831078692158E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-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=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-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=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-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 6 -0.026761296 -0.011529015 -0.014103038 2 6 -0.000133022 -0.001691089 -0.000715006 3 6 0.000551818 -0.000980002 -0.000266837 4 6 -0.016591901 -0.003342969 -0.020210603 5 6 -0.000335384 0.003235698 -0.000827315 6 6 -0.003131002 -0.000288523 0.002838523 7 1 -0.000656209 -0.000282980 -0.000219964 8 1 -0.000676789 0.000047272 -0.000875799 9 1 0.001696138 -0.000731871 0.001112996 10 1 0.002117809 -0.000330808 0.000389733 11 6 0.000642349 -0.000060607 0.001462629 12 1 0.000332288 0.000097766 0.000381855 13 6 0.001319830 0.001182578 0.000722067 14 1 -0.000223197 0.000011214 -0.000178096 15 1 0.000598858 0.000363928 0.000393370 16 1 -0.000152668 -0.000095994 -0.000069345 17 16 0.007705081 0.000900273 0.028885245 18 8 0.004443059 -0.000430284 -0.001055830 19 8 0.029254237 0.013925415 0.002335415 ------------------------------------------------------------------- Cartesian Forces: Max 0.029254237 RMS 0.008128401 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632539 at pt 71 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83034 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789124 1.317884 -0.608220 2 6 0 1.466444 -0.009665 -0.377507 3 6 0 0.825475 -0.808463 0.699244 4 6 0 -0.313555 -0.121439 1.362302 5 6 0 -0.165525 1.307349 1.590587 6 6 0 0.418337 2.049850 0.619254 7 1 0 1.178085 1.918390 -1.445097 8 1 0 -0.807692 -0.695787 2.150570 9 1 0 -0.600723 1.746731 2.485280 10 1 0 0.506429 3.127355 0.645214 11 6 0 1.167531 -2.072088 0.981130 12 1 0 1.943804 -2.612461 0.460580 13 6 0 2.460075 -0.442891 -1.158035 14 1 0 2.897561 0.142565 -1.953969 15 1 0 2.909834 -1.422364 -1.055268 16 1 0 0.686265 -2.659847 1.748690 17 16 0 -1.553233 -0.122311 -0.367005 18 8 0 -1.819477 -1.514554 -0.618653 19 8 0 -0.612330 0.872042 -1.171348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508104 0.000000 3 C 2.496425 1.486039 0.000000 4 C 2.677780 2.491550 1.486283 0.000000 5 C 2.397127 2.875977 2.500647 1.454463 0.000000 6 C 1.476465 2.516676 2.888271 2.408792 1.354876 7 H 1.101027 2.222677 3.486870 3.777218 3.375506 8 H 3.770360 3.468952 2.187756 1.093350 2.176813 9 H 3.418380 3.943812 3.428262 2.198546 1.087625 10 H 2.219279 3.436347 3.949098 3.426551 2.158165 11 C 3.763129 2.487737 1.339108 2.478697 3.683622 12 H 4.233584 2.775754 2.135890 3.480511 4.592504 13 C 2.488917 1.335744 2.501009 3.761442 4.184739 14 H 2.763680 2.134597 3.498219 4.623701 4.827329 15 H 3.493741 2.130365 2.792801 4.234062 4.889756 16 H 4.624711 3.486095 2.132683 2.755440 4.060688 17 S 2.760250 3.021795 2.695542 2.127746 2.793175 18 O 3.850664 3.622170 3.038287 2.851798 3.947079 19 O 1.574790 2.393510 2.896636 2.737819 2.831504 6 7 8 9 10 6 C 0.000000 7 H 2.203643 0.000000 8 H 3.374403 4.868886 0.000000 9 H 2.147654 4.317579 2.474017 0.000000 10 H 1.081412 2.506416 4.313865 2.552989 0.000000 11 C 4.205070 4.670183 2.676434 4.469068 5.252057 12 H 4.908092 4.974589 3.755054 5.438435 5.919934 13 C 3.679838 2.702138 4.657158 5.238003 4.451415 14 H 4.050403 2.523708 5.592761 5.875225 4.624093 15 H 4.589972 3.783062 4.962389 5.907846 5.419219 16 H 4.850634 5.603786 2.500188 4.649390 5.894210 17 S 3.094847 3.575869 2.687543 3.540638 3.978332 18 O 4.386935 4.631791 3.059850 4.664304 5.343643 19 O 2.378185 2.091738 3.678504 3.759806 3.104507 11 12 13 14 15 11 C 0.000000 12 H 1.079618 0.000000 13 C 2.983451 2.755627 0.000000 14 H 4.063558 3.785481 1.080586 0.000000 15 H 2.757658 2.155769 1.082687 1.804666 0.000000 16 H 1.079919 1.800799 4.063292 5.143251 3.786529 17 S 3.608553 4.372071 4.103065 4.732672 4.699235 18 O 3.434001 4.066008 4.444542 5.174897 4.750317 19 O 4.058198 4.619391 3.341990 3.669328 4.205165 16 17 18 19 16 H 0.000000 17 S 3.991316 0.000000 18 O 3.632458 1.439636 0.000000 19 O 4.763109 1.587767 2.731028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073190 1.1346963 0.9526668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4059231899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000337 -0.000076 0.000118 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130755357116E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-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=1.74D-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 6 -0.023475380 -0.010062494 -0.012388681 2 6 -0.000360449 -0.001610223 -0.000809416 3 6 0.000214367 -0.001032480 -0.000651556 4 6 -0.016822270 -0.002938429 -0.020459812 5 6 -0.000638112 0.002094759 -0.000737505 6 6 -0.002418845 -0.000589630 0.002057589 7 1 -0.000518955 -0.000261819 -0.000170441 8 1 -0.000833867 0.000003077 -0.001031312 9 1 0.001750534 -0.000838070 0.001087423 10 1 0.002160812 -0.000422479 0.000388543 11 6 0.000628938 0.000100642 0.001790789 12 1 0.000404447 0.000147850 0.000485961 13 6 0.001474249 0.001388982 0.000866550 14 1 -0.000245401 0.000026312 -0.000186330 15 1 0.000663224 0.000416160 0.000431125 16 1 -0.000188649 -0.000100154 -0.000082209 17 16 0.007572566 0.001321075 0.030779910 18 8 0.005135933 -0.000007097 -0.001350469 19 8 0.025496859 0.012364016 -0.000020158 ------------------------------------------------------------------- Cartesian Forces: Max 0.030779910 RMS 0.007719081 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= -0.0008715674 Current lowest Hessian eigenvalue = 0.0001211844 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028525 at pt 36 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 = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769180 1.309294 -0.618903 2 6 0 1.466017 -0.011116 -0.378312 3 6 0 0.825438 -0.809459 0.698419 4 6 0 -0.329262 -0.124082 1.343199 5 6 0 -0.166108 1.308826 1.589683 6 6 0 0.416392 2.048955 0.621016 7 1 0 1.173292 1.915821 -1.446897 8 1 0 -0.817800 -0.696089 2.138341 9 1 0 -0.581715 1.737418 2.497874 10 1 0 0.530397 3.123454 0.649735 11 6 0 1.168106 -2.071877 0.982985 12 1 0 1.948764 -2.610501 0.466669 13 6 0 2.461525 -0.441476 -1.157144 14 1 0 2.894811 0.143024 -1.956071 15 1 0 2.917549 -1.417596 -1.050296 16 1 0 0.683924 -2.660934 1.747748 17 16 0 -1.550649 -0.121735 -0.355923 18 8 0 -1.815585 -1.514377 -0.619721 19 8 0 -0.596162 0.879950 -1.172264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512266 0.000000 3 C 2.495518 1.485611 0.000000 4 C 2.666643 2.489857 1.489569 0.000000 5 C 2.398462 2.877340 2.502927 1.463078 0.000000 6 C 1.486257 2.518782 2.888570 2.408244 1.351079 7 H 1.103066 2.222757 3.485761 3.768754 3.373908 8 H 3.760646 3.466778 2.187798 1.094583 2.178396 9 H 3.423815 3.939927 3.421213 2.205037 1.086844 10 H 2.226575 3.428964 3.944264 3.430218 2.159050 11 C 3.762645 2.487692 1.338693 2.483097 3.684747 12 H 4.234935 2.775579 2.135257 3.484249 4.592926 13 C 2.493777 1.335225 2.501061 3.760445 4.184862 14 H 2.768846 2.134136 3.497977 4.620733 4.827079 15 H 3.498216 2.129951 2.793701 4.236010 4.889970 16 H 4.622879 3.486163 2.132857 2.761489 4.062823 17 S 2.738359 3.018777 2.688938 2.092560 2.783674 18 O 3.828071 3.617594 3.034700 2.827566 3.946228 19 O 1.534504 2.382633 2.893873 2.721557 2.827938 6 7 8 9 10 6 C 0.000000 7 H 2.206102 0.000000 8 H 3.370574 4.862144 0.000000 9 H 2.148457 4.321237 2.471225 0.000000 10 H 1.080911 2.503508 4.315378 2.563886 0.000000 11 C 4.204444 4.669698 2.677958 4.457296 5.244920 12 H 4.907395 4.975006 3.756773 5.425267 5.909612 13 C 3.680580 2.701916 4.656074 5.231447 4.438782 14 H 4.051729 2.523033 5.590331 5.870770 4.611251 15 H 4.589777 3.783040 4.963951 5.898175 5.404603 16 H 4.850170 5.602849 2.503668 4.637890 5.889681 17 S 3.087970 3.572354 2.662386 3.541108 3.984138 18 O 4.383889 4.624269 3.045009 4.670761 5.350199 19 O 2.368056 2.068675 3.673299 3.769002 3.101955 11 12 13 14 15 11 C 0.000000 12 H 1.079873 0.000000 13 C 2.985179 2.757601 0.000000 14 H 4.065138 3.787687 1.080584 0.000000 15 H 2.760954 2.159340 1.082675 1.804572 0.000000 16 H 1.079946 1.800980 4.065004 5.144752 3.789989 17 S 3.603797 4.372243 4.103868 4.732091 4.703850 18 O 3.432475 4.068422 4.442253 5.169201 4.753664 19 O 4.058450 4.620173 3.331042 3.652985 4.199971 16 17 18 19 16 H 0.000000 17 S 3.983250 0.000000 18 O 3.628643 1.441954 0.000000 19 O 4.764761 1.606497 2.743191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095917 1.1387973 0.9547120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6556306112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173769292891E-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=6.07D-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=9.41D-08 Max=7.40D-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=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017757511 -0.007636454 -0.009704440 2 6 -0.000567723 -0.001437059 -0.000871503 3 6 -0.000335176 -0.001044866 -0.001092762 4 6 -0.015971276 -0.002426723 -0.019443456 5 6 -0.000831075 0.000736686 -0.000828050 6 6 -0.001474618 -0.000983118 0.001320631 7 1 -0.000328520 -0.000204851 -0.000114268 8 1 -0.000942854 -0.000049797 -0.001120742 9 1 0.001676928 -0.000912159 0.000951625 10 1 0.002041772 -0.000502912 0.000387894 11 6 0.000579755 0.000334455 0.002113222 12 1 0.000467239 0.000203140 0.000595471 13 6 0.001599886 0.001566259 0.000991555 14 1 -0.000242512 0.000047212 -0.000174697 15 1 0.000689079 0.000449607 0.000444375 16 1 -0.000220677 -0.000090279 -0.000087098 17 16 0.006724697 0.001846183 0.031052381 18 8 0.005773363 0.000575134 -0.001647315 19 8 0.019119224 0.009529540 -0.002772824 ------------------------------------------------------------------- Cartesian Forces: Max 0.031052381 RMS 0.006826775 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005886821 at pt 36 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 = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43997 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752655 1.302110 -0.628318 2 6 0 1.465318 -0.012594 -0.379318 3 6 0 0.824695 -0.810641 0.696921 4 6 0 -0.346368 -0.126654 1.322368 5 6 0 -0.166949 1.308983 1.588420 6 6 0 0.415253 2.047424 0.622321 7 1 0 1.170272 1.913703 -1.448275 8 1 0 -0.830692 -0.697124 2.123229 9 1 0 -0.561128 1.725811 2.510592 10 1 0 0.556269 3.118147 0.655163 11 6 0 1.168714 -2.071323 0.985543 12 1 0 1.955441 -2.607479 0.475302 13 6 0 2.463380 -0.439626 -1.155960 14 1 0 2.891821 0.143902 -1.958242 15 1 0 2.926752 -1.411713 -1.044436 16 1 0 0.680749 -2.661996 1.746680 17 16 0 -1.548115 -0.120802 -0.343013 18 8 0 -1.810453 -1.513645 -0.621243 19 8 0 -0.582943 0.886609 -1.175631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516027 0.000000 3 C 2.495028 1.485115 0.000000 4 C 2.656011 2.488162 1.493456 0.000000 5 C 2.399926 2.877995 2.504183 1.471064 0.000000 6 C 1.494467 2.519840 2.888207 2.407643 1.348184 7 H 1.104889 2.222688 3.484730 3.760282 3.372738 8 H 3.751658 3.464533 2.188047 1.096077 2.179688 9 H 3.429038 3.934477 3.412256 2.211249 1.086058 10 H 2.232461 3.420243 3.938169 3.433461 2.160345 11 C 3.762672 2.487806 1.338271 2.488104 3.684280 12 H 4.236693 2.775613 2.134556 3.488601 4.591541 13 C 2.497726 1.334787 2.501222 3.759621 4.184243 14 H 2.772395 2.133636 3.497721 4.617518 4.826210 15 H 3.502098 2.129720 2.795041 4.238685 4.889284 16 H 4.621680 3.486366 2.133127 2.768207 4.063535 17 S 2.720224 3.015594 2.680964 2.053710 2.771704 18 O 3.807630 3.611420 3.029154 2.800877 3.943469 19 O 1.502004 2.374459 2.892845 2.706043 2.826912 6 7 8 9 10 6 C 0.000000 7 H 2.208009 0.000000 8 H 3.367142 4.855504 0.000000 9 H 2.149958 4.325006 2.468466 0.000000 10 H 1.080469 2.500427 4.316848 2.574839 0.000000 11 C 4.202821 4.669465 2.679623 4.442561 5.235918 12 H 4.905295 4.975714 3.758678 5.408597 5.896849 13 C 3.680017 2.701062 4.655137 5.223061 4.424363 14 H 4.051678 2.521109 5.587740 5.864791 4.596827 15 H 4.588173 3.782420 4.966198 5.886220 5.387714 16 H 4.849052 5.602178 2.507383 4.623707 5.883619 17 S 3.080241 3.570776 2.632336 3.539376 3.989433 18 O 4.379661 4.616863 3.026346 4.675818 5.355752 19 O 2.361465 2.050127 3.667706 3.780605 3.103123 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 C 2.987412 2.760182 0.000000 14 H 4.067209 3.790653 1.080613 0.000000 15 H 2.765248 2.164002 1.082638 1.804495 0.000000 16 H 1.079970 1.801170 4.067189 5.146684 3.794478 17 S 3.598715 4.373570 4.105439 4.732026 4.709871 18 O 3.430481 4.071958 4.439042 5.162016 4.757162 19 O 4.060583 4.623595 3.322555 3.638417 4.197316 16 17 18 19 16 H 0.000000 17 S 3.973956 0.000000 18 O 3.623791 1.444385 0.000000 19 O 4.767538 1.624711 2.752335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124636 1.1426680 0.9567607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9003370032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210010970083E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-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 6 -0.011232672 -0.004897039 -0.006807510 2 6 -0.000684993 -0.001187372 -0.000898717 3 6 -0.001000377 -0.001029788 -0.001543408 4 6 -0.014017493 -0.001962323 -0.017111120 5 6 -0.000871578 -0.000608865 -0.001077078 6 6 -0.000419372 -0.001402553 0.000766588 7 1 -0.000135103 -0.000127210 -0.000064299 8 1 -0.000957051 -0.000103361 -0.001096174 9 1 0.001466494 -0.000933108 0.000720254 10 1 0.001770724 -0.000551516 0.000394515 11 6 0.000501927 0.000619861 0.002403361 12 1 0.000505771 0.000256190 0.000696569 13 6 0.001700941 0.001677098 0.001087787 14 1 -0.000203442 0.000073662 -0.000136167 15 1 0.000662744 0.000452588 0.000422644 16 1 -0.000241853 -0.000063478 -0.000078535 17 16 0.005002054 0.002463647 0.029454858 18 8 0.006305825 0.001212052 -0.001933951 19 8 0.011847453 0.006111518 -0.005199617 ------------------------------------------------------------------- Cartesian Forces: Max 0.029454858 RMS 0.005734699 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 = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006679054 at pt 36 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 = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74427 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740685 1.296792 -0.636251 2 6 0 1.464353 -0.014041 -0.380597 3 6 0 0.822881 -0.812072 0.694464 4 6 0 -0.364201 -0.129312 1.300631 5 6 0 -0.167945 1.307412 1.586485 6 6 0 0.415307 2.044964 0.623257 7 1 0 1.169287 1.912347 -1.449332 8 1 0 -0.845814 -0.699152 2.105948 9 1 0 -0.540153 1.711814 2.522338 10 1 0 0.583021 3.111294 0.661981 11 6 0 1.169347 -2.070231 0.989085 12 1 0 1.964196 -2.603061 0.487385 13 6 0 2.465810 -0.437234 -1.154379 14 1 0 2.889109 0.145483 -1.960063 15 1 0 2.937324 -1.404732 -1.037811 16 1 0 0.676577 -2.662750 1.745713 17 16 0 -1.546102 -0.119288 -0.328334 18 8 0 -1.803610 -1.512104 -0.623434 19 8 0 -0.573735 0.891351 -1.181830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518992 0.000000 3 C 2.494969 1.484620 0.000000 4 C 2.646896 2.486649 1.497586 0.000000 5 C 2.401308 2.877507 2.503928 1.477973 0.000000 6 C 1.500664 2.519468 2.886839 2.407061 1.346096 7 H 1.106213 2.222662 3.484009 3.752632 3.371990 8 H 3.744387 3.462536 2.188512 1.097818 2.180745 9 H 3.433580 3.927295 3.401321 2.216589 1.085311 10 H 2.236668 3.410489 3.930826 3.436078 2.161631 11 C 3.763285 2.488167 1.337835 2.493190 3.681537 12 H 4.238914 2.776016 2.133804 3.493170 4.587575 13 C 2.500272 1.334447 2.501587 3.759103 4.182439 14 H 2.773755 2.133094 3.497531 4.614289 4.824279 15 H 3.504954 2.129694 2.796943 4.242060 4.887264 16 H 4.621238 3.486753 2.133433 2.774820 4.062113 17 S 2.707303 3.012747 2.671731 2.012590 2.757049 18 O 3.789920 3.603157 3.020820 2.772371 3.938123 19 O 1.479777 2.369707 2.893556 2.692262 2.828665 6 7 8 9 10 6 C 0.000000 7 H 2.209456 0.000000 8 H 3.364368 4.849801 0.000000 9 H 2.151837 4.328574 2.465677 0.000000 10 H 1.080134 2.497764 4.318114 2.584762 0.000000 11 C 4.199671 4.669775 2.681066 4.424604 5.224843 12 H 4.901189 4.977113 3.760422 5.388036 5.881495 13 C 3.677752 2.699722 4.654588 5.212722 4.408641 14 H 4.049847 2.518023 5.585294 5.857060 4.581397 15 H 4.584770 3.781311 4.969225 5.871998 5.369034 16 H 4.846725 5.602016 2.510610 4.606559 5.875612 17 S 3.071910 3.571765 2.598533 3.534288 3.993814 18 O 4.373849 4.609456 3.004629 4.678231 5.359488 19 O 2.359527 2.037674 3.662406 3.794094 3.108999 11 12 13 14 15 11 C 0.000000 12 H 1.080460 0.000000 13 C 2.990306 2.763659 0.000000 14 H 4.069944 3.794728 1.080680 0.000000 15 H 2.770729 2.170068 1.082573 1.804450 0.000000 16 H 1.079994 1.801364 4.069989 5.149199 3.800209 17 S 3.593805 4.376838 4.108391 4.733259 4.717714 18 O 3.427856 4.076821 4.434546 5.153230 4.760219 19 O 4.064748 4.630150 3.317338 3.626742 4.197651 16 17 18 19 16 H 0.000000 17 S 3.963732 0.000000 18 O 3.617758 1.446835 0.000000 19 O 4.771313 1.641750 2.756989 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160189 1.1460622 0.9588066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1301304298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000473 -0.000112 0.000174 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239200971254E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-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=2.64D-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=7.41D-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=3.46D-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 6 -0.006048175 -0.002695934 -0.004554648 2 6 -0.000697010 -0.000897488 -0.000920750 3 6 -0.001565901 -0.001002035 -0.001919918 4 6 -0.011116488 -0.001666457 -0.013573559 5 6 -0.000741519 -0.001670108 -0.001344471 6 6 0.000542427 -0.001778134 0.000411621 7 1 -0.000010679 -0.000059321 -0.000040106 8 1 -0.000839501 -0.000147618 -0.000927241 9 1 0.001144583 -0.000874043 0.000448365 10 1 0.001404053 -0.000551630 0.000393478 11 6 0.000418996 0.000892253 0.002615192 12 1 0.000500520 0.000293280 0.000764914 13 6 0.001771993 0.001696228 0.001152691 14 1 -0.000124513 0.000103583 -0.000070326 15 1 0.000583307 0.000418529 0.000367299 16 1 -0.000241544 -0.000020648 -0.000050339 17 16 0.002452118 0.003145976 0.025873761 18 8 0.006636489 0.001773394 -0.002210073 19 8 0.005930844 0.003040172 -0.006415892 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873761 RMS 0.004662984 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 = 0.000004269 at pt 33 Maximum DWI gradient std dev = 0.006759230 at pt 36 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 = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04836 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732702 1.293108 -0.643159 2 6 0 1.463136 -0.015397 -0.382298 3 6 0 0.819830 -0.813821 0.690808 4 6 0 -0.381293 -0.132343 1.279924 5 6 0 -0.168869 1.303896 1.583731 6 6 0 0.416852 2.041262 0.623867 7 1 0 1.169548 1.911713 -1.450551 8 1 0 -0.861192 -0.702388 2.088682 9 1 0 -0.520662 1.696148 2.531810 10 1 0 0.609239 3.102893 0.670257 11 6 0 1.170030 -2.068440 0.993894 12 1 0 1.974972 -2.597180 0.503497 13 6 0 2.469018 -0.434216 -1.152271 14 1 0 2.887653 0.148138 -1.960777 15 1 0 2.948810 -1.396909 -1.030696 16 1 0 0.671529 -2.662707 1.745416 17 16 0 -1.545413 -0.116886 -0.312548 18 8 0 -1.794618 -1.509498 -0.626623 19 8 0 -0.568395 0.893847 -1.190393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521107 0.000000 3 C 2.495237 1.484210 0.000000 4 C 2.640292 2.485674 1.501388 0.000000 5 C 2.402496 2.875630 2.501911 1.483308 0.000000 6 C 1.504942 2.517325 2.884159 2.406659 1.344663 7 H 1.106973 2.222861 3.483713 3.746835 3.371598 8 H 3.739713 3.461242 2.189133 1.099701 2.181618 9 H 3.437120 3.918784 3.389122 2.220365 1.084654 10 H 2.239560 3.400110 3.922425 3.437965 2.162471 11 C 3.764466 2.488936 1.337375 2.497377 3.676032 12 H 4.241744 2.777087 2.133028 3.497177 4.580540 13 C 2.501526 1.334191 2.502171 3.759119 4.179137 14 H 2.773244 2.132507 3.497450 4.611596 4.820958 15 H 3.506780 2.129841 2.799308 4.245901 4.883595 16 H 4.621418 3.487414 2.133676 2.779903 4.057874 17 S 2.699481 3.011068 2.662107 1.972658 2.740323 18 O 3.773887 3.592352 3.009140 2.743896 3.929874 19 O 1.466877 2.367880 2.895205 2.681517 2.832582 6 7 8 9 10 6 C 0.000000 7 H 2.210553 0.000000 8 H 3.362543 4.845988 0.000000 9 H 2.153668 4.331568 2.462782 0.000000 10 H 1.079919 2.496134 4.319058 2.592487 0.000000 11 C 4.194503 4.670860 2.681515 4.404061 5.211710 12 H 4.894627 4.979672 3.761233 5.364224 5.863776 13 C 3.673424 2.698328 4.654674 5.200874 4.392212 14 H 4.045882 2.514441 5.583488 5.847759 4.565533 15 H 4.579237 3.780084 4.972825 5.856252 5.349304 16 H 4.842526 5.602459 2.511954 4.586867 5.865321 17 S 3.063489 3.575092 2.564542 3.525278 3.996925 18 O 4.366031 4.601068 2.982548 4.677054 5.360465 19 O 2.361951 2.030808 3.658691 3.807986 3.119090 11 12 13 14 15 11 C 0.000000 12 H 1.080733 0.000000 13 C 2.994008 2.768405 0.000000 14 H 4.073515 3.800316 1.080774 0.000000 15 H 2.777404 2.177788 1.082478 1.804428 0.000000 16 H 1.080019 1.801560 4.073540 5.152467 3.807236 17 S 3.590124 4.383024 4.113574 4.736979 4.727815 18 O 3.424563 4.082895 4.428445 5.143091 4.761938 19 O 4.070427 4.639531 3.315280 3.618541 4.200452 16 17 18 19 16 H 0.000000 17 S 3.953637 0.000000 18 O 3.610864 1.449177 0.000000 19 O 4.775506 1.657335 2.756361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201978 1.1487047 0.9608901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3420523580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262003536100E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=9.09D-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=6.63D-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 6 -0.003165445 -0.001474147 -0.003239050 2 6 -0.000657561 -0.000653625 -0.000976754 3 6 -0.001782255 -0.000967980 -0.002098851 4 6 -0.007736468 -0.001534166 -0.009330972 5 6 -0.000451411 -0.002222880 -0.001412017 6 6 0.001174737 -0.002045807 0.000158350 7 1 0.000011545 -0.000024876 -0.000052696 8 1 -0.000604960 -0.000173164 -0.000646301 9 1 0.000788152 -0.000723958 0.000214928 10 1 0.001029335 -0.000509460 0.000352170 11 6 0.000378492 0.001055677 0.002691583 12 1 0.000437832 0.000296725 0.000771330 13 6 0.001801704 0.001631441 0.001188576 14 1 -0.000019283 0.000132223 0.000010204 15 1 0.000473129 0.000355959 0.000298447 16 1 -0.000208849 0.000031588 0.000001329 17 16 -0.000488015 0.003772265 0.020683114 18 8 0.006638976 0.002176547 -0.002492022 19 8 0.002380344 0.000877638 -0.006121368 ------------------------------------------------------------------- Cartesian Forces: Max 0.020683114 RMS 0.003643936 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007041238 at pt 36 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 = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35250 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726803 1.290102 -0.649972 2 6 0 1.461585 -0.016781 -0.384729 3 6 0 0.815770 -0.815989 0.685888 4 6 0 -0.396020 -0.136092 1.262541 5 6 0 -0.169290 1.298556 1.580404 6 6 0 0.419901 2.035954 0.624027 7 1 0 1.169326 1.911237 -1.452845 8 1 0 -0.874100 -0.706983 2.074238 9 1 0 -0.503886 1.680301 2.538360 10 1 0 0.634113 3.092859 0.679207 11 6 0 1.170939 -2.065908 1.000289 12 1 0 1.987213 -2.590270 0.523680 13 6 0 2.473329 -0.430440 -1.149432 14 1 0 2.888740 0.152339 -1.959422 15 1 0 2.960974 -1.388433 -1.023083 16 1 0 0.666238 -2.661179 1.746902 17 16 0 -1.547036 -0.113215 -0.296596 18 8 0 -1.783043 -1.505507 -0.631411 19 8 0 -0.565999 0.894126 -1.200228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522564 0.000000 3 C 2.495607 1.483924 0.000000 4 C 2.636754 2.485644 1.504401 0.000000 5 C 2.403671 2.872561 2.498360 1.486828 0.000000 6 C 1.507832 2.513247 2.879951 2.406493 1.343711 7 H 1.107357 2.223408 3.483811 3.743686 3.371627 8 H 3.737989 3.460971 2.189762 1.101512 2.182388 9 H 3.439813 3.909937 3.377070 2.222303 1.084141 10 H 2.241705 3.389178 3.913072 3.439124 2.162668 11 C 3.766089 2.490315 1.336896 2.499665 3.667747 12 H 4.245395 2.779269 2.132291 3.499815 4.570574 13 C 2.502014 1.333983 2.502908 3.759976 4.174310 14 H 2.771846 2.131908 3.497503 4.610194 4.816194 15 H 3.507889 2.130046 2.801817 4.249923 4.878177 16 H 4.621828 3.488447 2.133737 2.781916 4.050349 17 S 2.695277 3.011456 2.653680 1.938110 2.722942 18 O 3.757007 3.578375 2.994085 2.717754 3.919068 19 O 1.459766 2.367676 2.896759 2.674972 2.837756 6 7 8 9 10 6 C 0.000000 7 H 2.211468 0.000000 8 H 3.361734 4.844686 0.000000 9 H 2.155120 4.333900 2.459998 0.000000 10 H 1.079806 2.495663 4.319678 2.597462 0.000000 11 C 4.186992 4.672853 2.679968 4.382326 5.196552 12 H 4.885539 4.983890 3.760069 5.338753 5.844059 13 C 3.666718 2.697394 4.655513 5.188337 4.374959 14 H 4.039477 2.511319 5.582814 5.837346 4.548886 15 H 4.571264 3.779222 4.976502 5.840057 5.328607 16 H 4.835761 5.603433 2.509715 4.565527 5.852346 17 S 3.055375 3.579656 2.535007 3.513094 3.998564 18 O 4.355575 4.589703 2.963842 4.672586 5.357735 19 O 2.367209 2.027236 3.657951 3.820859 3.131609 11 12 13 14 15 11 C 0.000000 12 H 1.080933 0.000000 13 C 2.998712 2.774974 0.000000 14 H 4.078155 3.807946 1.080871 0.000000 15 H 2.785181 2.187487 1.082365 1.804419 0.000000 16 H 1.080047 1.801743 4.078054 5.156766 3.815562 17 S 3.589193 4.393128 4.122050 4.744641 4.740899 18 O 3.420893 4.089717 4.420499 5.132019 4.761598 19 O 4.076890 4.650996 3.315806 3.614117 4.204878 16 17 18 19 16 H 0.000000 17 S 3.945451 0.000000 18 O 3.604293 1.451302 0.000000 19 O 4.779558 1.671442 2.750088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248393 1.1502955 0.9630682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5376975220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279149356696E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-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=3.66D-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=9.38D-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 6 -0.001939413 -0.001050944 -0.002502475 2 6 -0.000614732 -0.000556051 -0.001057564 3 6 -0.001558853 -0.000924233 -0.001962463 4 6 -0.004549403 -0.001417762 -0.005248324 5 6 -0.000031728 -0.002206800 -0.001147451 6 6 0.001361397 -0.002133829 -0.000092277 7 1 -0.000032705 -0.000026642 -0.000086485 8 1 -0.000332188 -0.000172266 -0.000348258 9 1 0.000489807 -0.000509169 0.000069487 10 1 0.000701847 -0.000442002 0.000254157 11 6 0.000428344 0.001044970 0.002586569 12 1 0.000323805 0.000256050 0.000694309 13 6 0.001785088 0.001497337 0.001194264 14 1 0.000083018 0.000152157 0.000084444 15 1 0.000365934 0.000285231 0.000239120 16 1 -0.000138902 0.000081506 0.000073597 17 16 -0.003033281 0.004097080 0.014808947 18 8 0.006189185 0.002416078 -0.002782814 19 8 0.000502780 -0.000390711 -0.004776782 ------------------------------------------------------------------- Cartesian Forces: Max 0.014808947 RMS 0.002716640 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008022818 at pt 36 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 = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65633 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721325 1.286594 -0.657256 2 6 0 1.459548 -0.018639 -0.388214 3 6 0 0.811424 -0.818667 0.680171 4 6 0 -0.406917 -0.140560 1.250517 5 6 0 -0.168452 1.292037 1.577288 6 6 0 0.424038 2.028895 0.623354 7 1 0 1.166866 1.909842 -1.457119 8 1 0 -0.882207 -0.712694 2.064910 9 1 0 -0.489708 1.666493 2.542274 10 1 0 0.656626 3.081387 0.686806 11 6 0 1.172501 -2.062840 1.008424 12 1 0 1.999567 -2.583522 0.546468 13 6 0 2.479137 -0.425845 -1.145613 14 1 0 2.893538 0.158465 -1.955118 15 1 0 2.974048 -1.379352 -1.014595 16 1 0 0.662340 -2.657459 1.751884 17 16 0 -1.551686 -0.108081 -0.281728 18 8 0 -1.768969 -1.499768 -0.638686 19 8 0 -0.566271 0.892374 -1.209834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523480 0.000000 3 C 2.495787 1.483764 0.000000 4 C 2.636151 2.486764 1.506479 0.000000 5 C 2.405185 2.869051 2.494003 1.488616 0.000000 6 C 1.509752 2.507579 2.874354 2.406315 1.343128 7 H 1.107577 2.224244 3.484123 3.743292 3.372296 8 H 3.738804 3.461697 2.190233 1.102939 2.183156 9 H 3.442080 3.902183 3.366957 2.222821 1.083800 10 H 2.243205 3.377946 3.903131 3.439453 2.162287 11 C 3.767859 2.492339 1.336448 2.499667 3.657453 12 H 4.249783 2.782782 2.131730 3.500702 4.558822 13 C 2.502168 1.333803 2.503809 3.761932 4.168337 14 H 2.770493 2.131403 3.497818 4.610695 4.810266 15 H 3.508521 2.130164 2.804200 4.253969 4.871291 16 H 4.622012 3.489833 2.133530 2.780191 4.039706 17 S 2.693087 3.014444 2.648485 1.912936 2.707324 18 O 3.737074 3.560871 2.976863 2.696612 3.907220 19 O 1.455560 2.368321 2.897900 2.673139 2.843596 6 7 8 9 10 6 C 0.000000 7 H 2.212315 0.000000 8 H 3.361647 4.845729 0.000000 9 H 2.156042 4.335735 2.458143 0.000000 10 H 1.079751 2.495852 4.319980 2.599763 0.000000 11 C 4.177413 4.675590 2.675983 4.361601 5.180024 12 H 4.874690 4.989798 3.756366 5.314354 5.823606 13 C 3.657654 2.697134 4.657078 5.176141 4.356603 14 H 4.030566 2.509327 5.583529 5.826408 4.530675 15 H 4.560874 3.778959 4.979807 5.824611 5.306920 16 H 4.826208 5.604685 2.503142 4.544062 5.836847 17 S 3.047840 3.583865 2.514054 3.500271 3.998426 18 O 4.342060 4.573227 2.952162 4.666929 5.350460 19 O 2.373388 2.024884 3.660602 3.831897 3.143963 11 12 13 14 15 11 C 0.000000 12 H 1.080995 0.000000 13 C 3.004484 2.783648 0.000000 14 H 4.083963 3.817802 1.080947 0.000000 15 H 2.793803 2.199217 1.082255 1.804424 0.000000 16 H 1.080078 1.801852 4.083667 5.162319 3.825043 17 S 3.592600 4.407393 4.134587 4.757237 4.757677 18 O 3.417934 4.096459 4.410974 5.120714 4.759413 19 O 4.083784 4.663687 3.319086 3.614464 4.211022 16 17 18 19 16 H 0.000000 17 S 3.941676 0.000000 18 O 3.600880 1.453073 0.000000 19 O 4.783573 1.683251 2.737706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296405 1.1504464 0.9652587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7079887775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 0.000078 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291689691857E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=2.28D-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 6 -0.001457916 -0.001041646 -0.001959576 2 6 -0.000558971 -0.000629447 -0.001085452 3 6 -0.001063477 -0.000866105 -0.001507580 4 6 -0.002226649 -0.001173631 -0.002301701 5 6 0.000436010 -0.001770327 -0.000666541 6 6 0.001178388 -0.001973225 -0.000343477 7 1 -0.000082786 -0.000052269 -0.000113285 8 1 -0.000124174 -0.000140088 -0.000136234 9 1 0.000310021 -0.000296348 0.000016685 10 1 0.000441835 -0.000349047 0.000124459 11 6 0.000559303 0.000882205 0.002303205 12 1 0.000200875 0.000181327 0.000539136 13 6 0.001704210 0.001297028 0.001176211 14 1 0.000146125 0.000154236 0.000132501 15 1 0.000288139 0.000226187 0.000200793 16 1 -0.000044525 0.000112461 0.000148799 17 16 -0.004318442 0.003852860 0.009585791 18 8 0.005240952 0.002496375 -0.003023045 19 8 -0.000628918 -0.000910545 -0.003090688 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585791 RMS 0.001993348 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008719301 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95967 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715439 1.281708 -0.664863 2 6 0 1.456972 -0.021586 -0.392656 3 6 0 0.807698 -0.821846 0.674801 4 6 0 -0.413618 -0.145106 1.244034 5 6 0 -0.165536 1.285501 1.575228 6 6 0 0.428450 2.020764 0.621428 7 1 0 1.161557 1.906312 -1.463589 8 1 0 -0.885456 -0.718406 2.060769 9 1 0 -0.476280 1.656378 2.544811 10 1 0 0.675226 3.069631 0.690549 11 6 0 1.175254 -2.059716 1.017911 12 1 0 2.010422 -2.578287 0.568509 13 6 0 2.486489 -0.420709 -1.140641 14 1 0 2.901863 0.166208 -1.947823 15 1 0 2.988555 -1.369675 -1.004668 16 1 0 0.662158 -2.651582 1.761597 17 16 0 -1.558829 -0.102030 -0.269038 18 8 0 -1.753833 -1.492250 -0.649091 19 8 0 -0.569627 0.889402 -1.217533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523989 0.000000 3 C 2.495626 1.483724 0.000000 4 C 2.637130 2.488597 1.507851 0.000000 5 C 2.407102 2.865934 2.489752 1.489252 0.000000 6 C 1.510997 2.501483 2.868293 2.405766 1.342820 7 H 1.107752 2.225075 3.484361 3.744424 3.373572 8 H 3.740640 3.462921 2.190520 1.103794 2.183960 9 H 3.444209 3.896374 3.359632 2.222901 1.083606 10 H 2.243976 3.367504 3.893763 3.438962 2.161633 11 C 3.769386 2.494602 1.336093 2.498275 3.646752 12 H 4.254145 2.786909 2.131415 3.500382 4.547212 13 C 2.502240 1.333674 2.505011 3.764738 4.161770 14 H 2.769617 2.131085 3.498562 4.612730 4.803503 15 H 3.508896 2.130176 2.806577 4.258052 4.863549 16 H 4.621830 3.491334 2.133130 2.776255 4.027460 17 S 2.691413 3.019405 2.647530 1.898090 2.695891 18 O 3.713811 3.540887 2.960333 2.682330 3.896946 19 O 1.452839 2.370111 2.899365 2.674669 2.849508 6 7 8 9 10 6 C 0.000000 7 H 2.213106 0.000000 8 H 3.361712 4.847732 0.000000 9 H 2.156551 4.337308 2.457910 0.000000 10 H 1.079722 2.496024 4.320007 2.600295 0.000000 11 C 4.167161 4.678398 2.670804 4.343770 5.164049 12 H 4.863816 4.996161 3.751281 5.293566 5.804879 13 C 3.647081 2.697178 4.659148 5.164769 4.337788 14 H 4.019727 2.508209 5.585261 5.815171 4.510963 15 H 4.549000 3.778971 4.982872 5.810410 5.285138 16 H 4.815124 5.605856 2.494350 4.524155 5.820618 17 S 3.041128 3.586209 2.502268 3.490222 3.996404 18 O 4.326412 4.551168 2.948941 4.663369 5.339075 19 O 2.378637 2.022782 3.664977 3.840858 3.153385 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 C 3.010818 2.793381 0.000000 14 H 4.090415 3.828687 1.080995 0.000000 15 H 2.802685 2.211871 1.082171 1.804437 0.000000 16 H 1.080112 1.801845 4.089983 5.168754 3.835053 17 S 3.600552 4.424125 4.150403 4.773683 4.777738 18 O 3.417669 4.102639 4.401154 5.110058 4.757279 19 O 4.091346 4.676694 3.325980 3.620438 4.220118 16 17 18 19 16 H 0.000000 17 S 3.944170 0.000000 18 O 3.604509 1.454365 0.000000 19 O 4.788640 1.691479 2.719878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342317 1.1490464 0.9672028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8382151738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000610 -0.000035 0.000464 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300990176053E-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=2.26D-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=5.75D-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 6 -0.001218416 -0.001099096 -0.001508670 2 6 -0.000478409 -0.000751145 -0.000990817 3 6 -0.000604028 -0.000789169 -0.000940924 4 6 -0.000964099 -0.000835816 -0.000819059 5 6 0.000798247 -0.001226611 -0.000273122 6 6 0.000867001 -0.001598240 -0.000530430 7 1 -0.000103804 -0.000080712 -0.000119833 8 1 -0.000025211 -0.000090371 -0.000036406 9 1 0.000239559 -0.000154311 0.000011784 10 1 0.000263642 -0.000241199 0.000015623 11 6 0.000684735 0.000667440 0.001929983 12 1 0.000124433 0.000105969 0.000363219 13 6 0.001519052 0.001053481 0.001157406 14 1 0.000153028 0.000134883 0.000148042 15 1 0.000238910 0.000187940 0.000182837 16 1 0.000040064 0.000116015 0.000192773 17 16 -0.004173760 0.003037000 0.005989545 18 8 0.003968998 0.002392413 -0.003106674 19 8 -0.001329940 -0.000828471 -0.001665279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989545 RMS 0.001484665 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810928 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26321 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708978 1.275395 -0.672535 2 6 0 1.453884 -0.025804 -0.397465 3 6 0 0.804933 -0.825461 0.670708 4 6 0 -0.417216 -0.149106 1.241144 5 6 0 -0.160292 1.279779 1.574152 6 6 0 0.432656 2.012702 0.618114 7 1 0 1.154239 1.900170 -1.471838 8 1 0 -0.885886 -0.722869 2.059923 9 1 0 -0.461298 1.649493 2.547118 10 1 0 0.689742 3.058916 0.689625 11 6 0 1.179475 -2.056902 1.028130 12 1 0 2.019691 -2.574663 0.587549 13 6 0 2.494869 -0.415481 -1.134354 14 1 0 2.912027 0.174546 -1.938385 15 1 0 3.004762 -1.359347 -0.992570 16 1 0 0.666747 -2.644543 1.775452 17 16 0 -1.566919 -0.096168 -0.258486 18 8 0 -1.739695 -1.483405 -0.662619 19 8 0 -0.576105 0.886688 -1.222528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524358 0.000000 3 C 2.495417 1.483773 0.000000 4 C 2.638122 2.490232 1.508808 0.000000 5 C 2.408994 2.863107 2.485941 1.489502 0.000000 6 C 1.511869 2.495959 2.862957 2.404967 1.342674 7 H 1.107920 2.225632 3.484477 3.745567 3.375046 8 H 3.742056 3.463983 2.190734 1.104199 2.184733 9 H 3.446108 3.891671 3.354050 2.223166 1.083492 10 H 2.244281 3.358746 3.886131 3.438159 2.161082 11 C 3.770654 2.496594 1.335844 2.496894 3.636832 12 H 4.257784 2.790532 2.131258 3.499861 4.536786 13 C 2.502348 1.333606 2.506435 3.767517 4.154491 14 H 2.769056 2.130905 3.499603 4.614977 4.795686 15 H 3.509261 2.130191 2.809053 4.261936 4.854958 16 H 4.621725 3.492699 2.132748 2.772664 4.015572 17 S 2.689299 3.024817 2.649708 1.890374 2.688939 18 O 3.688777 3.520490 2.947165 2.674625 3.890095 19 O 1.450870 2.373652 2.902251 2.677274 2.854617 6 7 8 9 10 6 C 0.000000 7 H 2.213875 0.000000 8 H 3.361654 4.849307 0.000000 9 H 2.156880 4.338756 2.458807 0.000000 10 H 1.079709 2.496071 4.319979 2.600317 0.000000 11 C 4.157827 4.680694 2.666450 4.328605 5.150342 12 H 4.854228 5.001421 3.746920 5.276240 5.789335 13 C 3.635923 2.696929 4.661266 5.153278 4.319354 14 H 4.007715 2.507043 5.587125 5.802975 4.490499 15 H 4.536601 3.778702 4.985977 5.796213 5.264044 16 H 4.804598 5.606867 2.486851 4.506296 5.805945 17 S 3.035467 3.586403 2.496314 3.484414 3.993243 18 O 4.310701 4.525292 2.952904 4.663877 5.325731 19 O 2.381904 2.020740 3.668940 3.847763 3.158682 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 C 3.016764 2.802286 0.000000 14 H 4.096499 3.838587 1.081026 0.000000 15 H 2.810959 2.223541 1.082117 1.804437 0.000000 16 H 1.080140 1.801792 4.096062 5.175049 3.844476 17 S 3.611446 4.441001 4.167401 4.791274 4.799455 18 O 3.421854 4.109348 4.392553 5.100479 4.757534 19 O 4.100273 4.689934 3.336810 3.631344 4.233221 16 17 18 19 16 H 0.000000 17 S 3.952264 0.000000 18 O 3.617097 1.455198 0.000000 19 O 4.796056 1.696200 2.699033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384537 1.1464963 0.9686681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9256059099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308099091241E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 6 -0.001019403 -0.001031946 -0.001166678 2 6 -0.000393002 -0.000773639 -0.000805381 3 6 -0.000314163 -0.000694325 -0.000491667 4 6 -0.000387125 -0.000547755 -0.000257705 5 6 0.000956984 -0.000795056 -0.000117670 6 6 0.000633126 -0.001166869 -0.000610141 7 1 -0.000098172 -0.000094525 -0.000111807 8 1 0.000005364 -0.000047567 0.000000698 9 1 0.000213311 -0.000084699 0.000007490 10 1 0.000160976 -0.000153484 -0.000043408 11 6 0.000738214 0.000484049 0.001562358 12 1 0.000093190 0.000059229 0.000232340 13 6 0.001231250 0.000809406 0.001134987 14 1 0.000126188 0.000102867 0.000140039 15 1 0.000194291 0.000164425 0.000174920 16 1 0.000090042 0.000103037 0.000188214 17 16 -0.003309070 0.001988244 0.003863564 18 8 0.002687662 0.002112380 -0.002968608 19 8 -0.001609661 -0.000433771 -0.000731546 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863564 RMS 0.001113110 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009947613 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56726 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702155 1.268279 -0.680274 2 6 0 1.450306 -0.030877 -0.402103 3 6 0 0.802998 -0.829417 0.668030 4 6 0 -0.418918 -0.152517 1.239976 5 6 0 -0.153120 1.274984 1.573291 6 6 0 0.436876 2.005393 0.613598 7 1 0 1.146090 1.891906 -1.481423 8 1 0 -0.885066 -0.725672 2.060844 9 1 0 -0.444122 1.644583 2.549246 10 1 0 0.701648 3.049676 0.685122 11 6 0 1.185142 -2.054406 1.038721 12 1 0 2.028533 -2.571768 0.603936 13 6 0 2.503571 -0.410470 -1.126639 14 1 0 2.922570 0.182434 -1.927616 15 1 0 3.022088 -1.348487 -0.977730 16 1 0 0.675387 -2.637306 1.791773 17 16 0 -1.574800 -0.091381 -0.249421 18 8 0 -1.727983 -1.473863 -0.678770 19 8 0 -0.585089 0.885469 -1.225004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524768 0.000000 3 C 2.495681 1.483866 0.000000 4 C 2.638717 2.491028 1.509436 0.000000 5 C 2.410414 2.859796 2.482371 1.489801 0.000000 6 C 1.512552 2.491001 2.858873 2.404435 1.342611 7 H 1.108074 2.225887 3.484747 3.746322 3.376362 8 H 3.742838 3.464508 2.190949 1.104367 2.185424 9 H 3.447514 3.886706 3.348874 2.223599 1.083408 10 H 2.244477 3.351470 3.880454 3.437669 2.160788 11 C 3.772063 2.498191 1.335681 2.496136 3.627885 12 H 4.260803 2.793311 2.131157 3.499620 4.527335 13 C 2.502507 1.333570 2.507649 3.769397 4.145888 14 H 2.768604 2.130787 3.500544 4.616424 4.786427 15 H 3.509706 2.130244 2.811106 4.264866 4.844817 16 H 4.622265 3.493861 2.132497 2.770589 4.005018 17 S 2.686789 3.029561 2.653364 1.886293 2.685220 18 O 3.664003 3.501467 2.938545 2.672301 3.886918 19 O 1.449231 2.379010 2.907095 2.679768 2.858107 6 7 8 9 10 6 C 0.000000 7 H 2.214718 0.000000 8 H 3.361661 4.850254 0.000000 9 H 2.157099 4.340073 2.459893 0.000000 10 H 1.079698 2.496373 4.320130 2.600391 0.000000 11 C 4.150012 4.682524 2.663838 4.314940 5.139110 12 H 4.846015 5.005179 3.744291 5.260786 5.776491 13 C 3.624368 2.696212 4.662860 5.140454 4.301396 14 H 3.994949 2.505446 5.588431 5.789196 4.469896 15 H 4.523732 3.777992 4.988655 5.780366 5.243410 16 H 4.795794 5.607953 2.482289 4.490171 5.793715 17 S 3.031188 3.585317 2.493066 3.482031 3.990216 18 O 4.296749 4.498105 2.962395 4.668307 5.312787 19 O 2.383086 2.018823 3.671861 3.852414 3.160390 11 12 13 14 15 11 C 0.000000 12 H 1.080745 0.000000 13 C 3.021518 2.809228 0.000000 14 H 4.101374 3.846257 1.081046 0.000000 15 H 2.817582 2.232764 1.082086 1.804414 0.000000 16 H 1.080143 1.801737 4.100999 5.180215 3.852039 17 S 3.623542 4.456966 4.183831 4.808082 4.821009 18 O 3.431196 4.118512 4.386051 5.092207 4.761120 19 O 4.111087 4.704097 3.350963 3.645763 4.250109 16 17 18 19 16 H 0.000000 17 S 3.963779 0.000000 18 O 3.637770 1.455700 0.000000 19 O 4.806214 1.698684 2.677877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423348 1.1432740 0.9695432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9749901471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000716 0.000020 0.000493 Rot= 1.000000 0.000126 0.000055 -0.000066 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313584320268E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=8.70D-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 6 -0.000807062 -0.000846633 -0.000902599 2 6 -0.000303553 -0.000681173 -0.000610012 3 6 -0.000147716 -0.000583151 -0.000218123 4 6 -0.000131749 -0.000361504 -0.000075660 5 6 0.000923447 -0.000507473 -0.000113427 6 6 0.000509401 -0.000804422 -0.000584266 7 1 -0.000081419 -0.000090952 -0.000095996 8 1 0.000012757 -0.000020474 0.000012968 9 1 0.000184215 -0.000052528 -0.000004743 10 1 0.000107997 -0.000098550 -0.000060464 11 6 0.000714155 0.000364263 0.001230149 12 1 0.000078494 0.000039772 0.000154996 13 6 0.000908220 0.000591299 0.001064606 14 1 0.000094244 0.000069978 0.000120372 15 1 0.000142517 0.000144842 0.000162930 16 1 0.000105403 0.000086351 0.000153897 17 16 -0.002377480 0.001053601 0.002575415 18 8 0.001621053 0.001734127 -0.002608567 19 8 -0.001552923 -0.000037373 -0.000201475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608567 RMS 0.000827747 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012699898 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87164 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695309 1.261014 -0.688090 2 6 0 1.446367 -0.036262 -0.406390 3 6 0 0.801722 -0.833537 0.666439 4 6 0 -0.419512 -0.155580 1.239455 5 6 0 -0.144728 1.270892 1.572017 6 6 0 0.441588 1.998915 0.608294 7 1 0 1.137814 1.882377 -1.491964 8 1 0 -0.883613 -0.727105 2.062700 9 1 0 -0.425624 1.640769 2.550744 10 1 0 0.712737 3.041608 0.678686 11 6 0 1.192135 -2.051966 1.049570 12 1 0 2.038004 -2.568721 0.618969 13 6 0 2.512132 -0.405826 -1.117646 14 1 0 2.933019 0.189277 -1.916010 15 1 0 3.039540 -1.337463 -0.960244 16 1 0 0.686892 -2.630146 1.809237 17 16 0 -1.582078 -0.088018 -0.241377 18 8 0 -1.719297 -1.464141 -0.696753 19 8 0 -0.595746 0.886190 -1.225409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525243 0.000000 3 C 2.496641 1.483974 0.000000 4 C 2.639128 2.490893 1.509763 0.000000 5 C 2.411192 2.855579 2.478803 1.490277 0.000000 6 C 1.513105 2.486184 2.855847 2.404517 1.342589 7 H 1.108204 2.225950 3.485377 3.746890 3.377397 8 H 3.743322 3.464459 2.191170 1.104429 2.186027 9 H 3.448297 3.880905 3.343528 2.224047 1.083337 10 H 2.244749 3.344979 3.876186 3.437799 2.160723 11 C 3.773875 2.499503 1.335582 2.495945 3.619605 12 H 4.263578 2.795486 2.131081 3.499662 4.518323 13 C 2.502742 1.333536 2.508266 3.770024 4.135768 14 H 2.768348 2.130717 3.501088 4.616855 4.775851 15 H 3.510209 2.130277 2.812093 4.266212 4.832745 16 H 4.623618 3.494859 2.132364 2.769884 3.995743 17 S 2.684387 3.033379 2.657523 1.883876 2.683470 18 O 3.640998 3.484907 2.934534 2.674075 3.886772 19 O 1.447767 2.385778 2.913669 2.681772 2.859547 6 7 8 9 10 6 C 0.000000 7 H 2.215716 0.000000 8 H 3.361939 4.850897 0.000000 9 H 2.157182 4.341221 2.460644 0.000000 10 H 1.079670 2.497244 4.320535 2.600542 0.000000 11 C 4.143390 4.684165 2.662784 4.301972 5.129510 12 H 4.838590 5.007859 3.743227 5.246048 5.765040 13 C 3.612312 2.695318 4.663572 5.126017 4.283623 14 H 3.981725 2.503830 5.588968 5.774011 4.449482 15 H 4.510109 3.777124 4.990176 5.762314 5.222678 16 H 4.788595 5.609290 2.480382 4.475293 5.783391 17 S 3.028606 3.583886 2.490995 3.481671 3.988390 18 O 4.285479 4.471535 2.975932 4.675500 5.301736 19 O 2.382580 2.017095 3.673860 3.854564 3.159673 11 12 13 14 15 11 C 0.000000 12 H 1.080716 0.000000 13 C 3.024730 2.814026 0.000000 14 H 4.104694 3.851457 1.081054 0.000000 15 H 2.821838 2.238969 1.082073 1.804375 0.000000 16 H 1.080119 1.801670 4.104357 5.183792 3.856943 17 S 3.635917 4.472032 4.198977 4.823628 4.841202 18 O 3.445521 4.131407 4.382028 5.085707 4.767809 19 O 4.123689 4.719616 3.367466 3.662622 4.269690 16 17 18 19 16 H 0.000000 17 S 3.976890 0.000000 18 O 3.664600 1.455991 0.000000 19 O 4.818595 1.700074 2.658176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459973 1.1396401 0.9698014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9921987522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000764 0.000033 0.000501 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317738473653E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 6 -0.000590197 -0.000622950 -0.000668403 2 6 -0.000198124 -0.000535500 -0.000449972 3 6 -0.000048671 -0.000461451 -0.000078268 4 6 -0.000027296 -0.000244780 -0.000033216 5 6 0.000758592 -0.000326287 -0.000136215 6 6 0.000434474 -0.000540251 -0.000480263 7 1 -0.000063376 -0.000076312 -0.000074658 8 1 0.000013066 -0.000006682 0.000013190 9 1 0.000143435 -0.000036016 -0.000016052 10 1 0.000079546 -0.000066686 -0.000053928 11 6 0.000628208 0.000303563 0.000930089 12 1 0.000065988 0.000033609 0.000108521 13 6 0.000612712 0.000408458 0.000912319 14 1 0.000067181 0.000043004 0.000095880 15 1 0.000089660 0.000123454 0.000138448 16 1 0.000098195 0.000071755 0.000112490 17 16 -0.001620956 0.000398107 0.001680698 18 8 0.000843800 0.001334998 -0.002071314 19 8 -0.001286237 0.000199966 0.000070654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071314 RMS 0.000597980 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017020368 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17625 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688731 1.253933 -0.695862 2 6 0 1.442318 -0.041646 -0.410431 3 6 0 0.800993 -0.837625 0.665498 4 6 0 -0.419546 -0.158544 1.238940 5 6 0 -0.135812 1.267164 1.570137 6 6 0 0.447132 1.992987 0.602713 7 1 0 1.129661 1.872311 -1.503030 8 1 0 -0.881863 -0.727763 2.064809 9 1 0 -0.406968 1.637419 2.551394 10 1 0 0.724352 3.034124 0.671732 11 6 0 1.200448 -2.049157 1.060788 12 1 0 2.048827 -2.564819 0.633854 13 6 0 2.520431 -0.401576 -1.107808 14 1 0 2.943432 0.195011 -1.903939 15 1 0 3.056461 -1.326613 -0.940878 16 1 0 0.700562 -2.622737 1.827398 17 16 0 -1.588849 -0.085962 -0.234211 18 8 0 -1.713730 -1.454522 -0.715691 19 8 0 -0.607313 0.888653 -1.224141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525742 0.000000 3 C 2.498102 1.484083 0.000000 4 C 2.639475 2.490106 1.509868 0.000000 5 C 2.411389 2.850636 2.475098 1.490920 0.000000 6 C 1.513562 2.481247 2.853336 2.405204 1.342591 7 H 1.108301 2.225928 3.486299 3.747375 3.378162 8 H 3.743686 3.464013 2.191380 1.104448 2.186556 9 H 3.448520 3.874471 3.337906 2.224450 1.083273 10 H 2.245143 3.338699 3.872513 3.438512 2.160824 11 C 3.775987 2.500618 1.335526 2.496104 3.611511 12 H 4.266248 2.797282 2.131031 3.499879 4.509254 13 C 2.503105 1.333496 2.508231 3.769583 4.124525 14 H 2.768473 2.130708 3.501198 4.616526 4.764500 15 H 3.510754 2.130252 2.811884 4.265984 4.819075 16 H 4.625533 3.495728 2.132305 2.770049 3.987109 17 S 2.682501 3.036609 2.661919 1.882209 2.682897 18 O 3.620488 3.471317 2.934633 2.678629 3.888754 19 O 1.446457 2.393443 2.921317 2.683030 2.858946 6 7 8 9 10 6 C 0.000000 7 H 2.216881 0.000000 8 H 3.362504 4.851400 0.000000 9 H 2.157145 4.342207 2.460970 0.000000 10 H 1.079621 2.498735 4.321155 2.600731 0.000000 11 C 4.137179 4.685732 2.662735 4.289118 5.120331 12 H 4.831149 5.009916 3.743174 5.231319 5.753593 13 C 3.599776 2.694624 4.663422 5.110472 4.265759 14 H 3.968317 2.502764 5.588859 5.758100 4.429330 15 H 4.495667 3.776465 4.990308 5.742542 5.201469 16 H 4.782154 5.610823 2.480193 4.460910 5.773752 17 S 3.027819 3.582602 2.489423 3.482309 3.988304 18 O 4.277012 4.446638 2.991883 4.684183 5.293121 19 O 2.380926 2.015550 3.674965 3.854278 3.157644 11 12 13 14 15 11 C 0.000000 12 H 1.080707 0.000000 13 C 3.026498 2.816987 0.000000 14 H 4.106567 3.854526 1.081050 0.000000 15 H 2.823743 2.242378 1.082076 1.804328 0.000000 16 H 1.080079 1.801589 4.106205 5.185851 3.859217 17 S 3.648470 4.486753 4.212952 4.838234 4.859784 18 O 3.464376 4.148598 4.380703 5.081539 4.777216 19 O 4.137587 4.736422 3.385411 3.681176 4.290791 16 17 18 19 16 H 0.000000 17 S 3.990847 0.000000 18 O 3.696057 1.456150 0.000000 19 O 4.832420 1.700955 2.640671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496338 1.1356190 0.9694673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9827711972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000807 0.000042 0.000514 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320712368559E-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=1.27D-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=3.60D-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 6 -0.000385052 -0.000409833 -0.000442565 2 6 -0.000080478 -0.000384201 -0.000325268 3 6 0.000011946 -0.000345506 -0.000015164 4 6 0.000001581 -0.000164403 -0.000038192 5 6 0.000528194 -0.000213018 -0.000127272 6 6 0.000348551 -0.000352664 -0.000333526 7 1 -0.000046139 -0.000056345 -0.000049357 8 1 0.000009760 -0.000001917 0.000007104 9 1 0.000097317 -0.000026792 -0.000020940 10 1 0.000058352 -0.000047207 -0.000037675 11 6 0.000495899 0.000276540 0.000653944 12 1 0.000051204 0.000031884 0.000075800 13 6 0.000358378 0.000262075 0.000683556 14 1 0.000043384 0.000023780 0.000069052 15 1 0.000042338 0.000099899 0.000101307 16 1 0.000079381 0.000060234 0.000072346 17 16 -0.001042279 0.000032495 0.000979488 18 8 0.000331843 0.000953014 -0.001424723 19 8 -0.000904178 0.000261966 0.000172084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424723 RMS 0.000400053 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024154022 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48101 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682654 1.247121 -0.703342 2 6 0 1.438447 -0.046960 -0.414432 3 6 0 0.800803 -0.841562 0.664848 4 6 0 -0.419484 -0.161740 1.237920 5 6 0 -0.126948 1.263289 1.567793 6 6 0 0.453585 1.987139 0.597418 7 1 0 1.121802 1.862283 -1.514020 8 1 0 -0.880240 -0.728488 2.066365 9 1 0 -0.389059 1.633745 2.551362 10 1 0 0.737183 3.026554 0.665434 11 6 0 1.210498 -2.045397 1.072880 12 1 0 2.062006 -2.559220 0.649969 13 6 0 2.528449 -0.397678 -1.097810 14 1 0 2.953774 0.199939 -1.891910 15 1 0 3.072545 -1.316147 -0.920936 16 1 0 0.716548 -2.614375 1.846670 17 16 0 -1.595383 -0.084783 -0.228042 18 8 0 -1.711467 -1.445060 -0.734741 19 8 0 -0.619049 0.892368 -1.221647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526217 0.000000 3 C 2.499701 1.484193 0.000000 4 C 2.639715 2.489046 1.509858 0.000000 5 C 2.411177 2.845423 2.471120 1.491677 0.000000 6 C 1.513960 2.476156 2.850729 2.406278 1.342612 7 H 1.108366 2.225885 3.487304 3.747720 3.378720 8 H 3.743921 3.463401 2.191561 1.104455 2.187053 9 H 3.448354 3.867878 3.331944 2.224819 1.083211 10 H 2.245641 3.332322 3.868640 3.439598 2.161036 11 C 3.778129 2.501562 1.335499 2.496446 3.602931 12 H 4.268759 2.798791 2.131010 3.500199 4.499500 13 C 2.503583 1.333459 2.507740 3.768503 4.112832 14 H 2.768984 2.130754 3.501003 4.615789 4.753010 15 H 3.511306 2.130178 2.810828 4.264690 4.804583 16 H 4.627619 3.496476 2.132291 2.770661 3.978132 17 S 2.681293 3.039786 2.666772 1.880880 2.683026 18 O 3.602866 3.461104 2.938462 2.684684 3.891982 19 O 1.445310 2.401504 2.929396 2.683364 2.856698 6 7 8 9 10 6 C 0.000000 7 H 2.218169 0.000000 8 H 3.363261 4.851745 0.000000 9 H 2.157043 4.343070 2.461021 0.000000 10 H 1.079554 2.500696 4.321921 2.600973 0.000000 11 C 4.130415 4.687204 2.663165 4.275579 5.110257 12 H 4.822776 5.011639 3.743604 5.215743 5.740756 13 C 3.586950 2.694311 4.662682 5.094604 4.247709 14 H 3.954969 2.502461 5.588343 5.742211 4.409426 15 H 4.480630 3.776183 4.989371 5.722011 5.179724 16 H 4.775323 5.612391 2.480840 4.445838 5.763317 17 S 3.028617 3.581606 2.487990 3.483338 3.989935 18 O 4.271076 4.424163 3.008423 4.693216 5.286938 19 O 2.378669 2.014145 3.675108 3.852029 3.155185 11 12 13 14 15 11 C 0.000000 12 H 1.080710 0.000000 13 C 3.027189 2.818611 0.000000 14 H 4.107374 3.856080 1.081036 0.000000 15 H 2.823885 2.243694 1.082086 1.804276 0.000000 16 H 1.080034 1.801498 4.106909 5.186764 3.859503 17 S 3.661881 4.502249 4.226156 4.852252 4.877080 18 O 3.487947 4.171077 4.382433 5.080308 4.789369 19 O 4.152416 4.754416 3.403865 3.700510 4.312288 16 17 18 19 16 H 0.000000 17 S 4.006032 0.000000 18 O 3.731787 1.456218 0.000000 19 O 4.847230 1.701559 2.625648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534646 1.1310211 0.9685840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9494287910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000853 0.000050 0.000539 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322583478138E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 6 -0.000201628 -0.000218139 -0.000225435 2 6 0.000031384 -0.000242701 -0.000215507 3 6 0.000053519 -0.000255221 0.000019320 4 6 -0.000000823 -0.000104315 -0.000046890 5 6 0.000279859 -0.000137157 -0.000080033 6 6 0.000220066 -0.000207830 -0.000175245 7 1 -0.000028759 -0.000033934 -0.000022539 8 1 0.000004469 -0.000002451 -0.000000462 9 1 0.000052223 -0.000021137 -0.000019655 10 1 0.000034789 -0.000033245 -0.000019658 11 6 0.000325202 0.000258513 0.000389104 12 1 0.000031805 0.000031222 0.000048417 13 6 0.000131750 0.000143309 0.000406011 14 1 0.000019852 0.000010655 0.000040677 15 1 0.000002387 0.000074389 0.000055966 16 1 0.000054749 0.000050656 0.000033394 17 16 -0.000567730 -0.000104906 0.000410600 18 8 0.000028269 0.000597757 -0.000745867 19 8 -0.000471384 0.000194534 0.000147802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745867 RMS 0.000221965 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039847378 at pt 73 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 = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78569 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677669 1.240829 -0.709652 2 6 0 1.435228 -0.052174 -0.418470 3 6 0 0.801694 -0.845226 0.664513 4 6 0 -0.419837 -0.166090 1.235680 5 6 0 -0.119288 1.258096 1.565589 6 6 0 0.460227 1.980682 0.593622 7 1 0 1.115193 1.853527 -1.523124 8 1 0 -0.879647 -0.731229 2.065769 9 1 0 -0.373740 1.627938 2.551318 10 1 0 0.750378 3.018201 0.661800 11 6 0 1.224379 -2.039356 1.087597 12 1 0 2.080849 -2.549679 0.670463 13 6 0 2.535349 -0.394601 -1.089637 14 1 0 2.962550 0.203903 -1.882039 15 1 0 3.086381 -1.307190 -0.904042 16 1 0 0.737124 -2.603586 1.869014 17 16 0 -1.601740 -0.083580 -0.223657 18 8 0 -1.714403 -1.435542 -0.752744 19 8 0 -0.629302 0.896512 -1.218930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526611 0.000000 3 C 2.501068 1.484301 0.000000 4 C 2.639746 2.488062 1.509833 0.000000 5 C 2.410842 2.840743 2.466599 1.492473 0.000000 6 C 1.514327 2.471329 2.847347 2.407360 1.342642 7 H 1.108405 2.225844 3.488167 3.747822 3.379146 8 H 3.743956 3.462832 2.191671 1.104470 2.187633 9 H 3.448078 3.861967 3.325390 2.225211 1.083139 10 H 2.246156 3.326140 3.863769 3.440705 2.161277 11 C 3.780028 2.502316 1.335518 2.496897 3.592646 12 H 4.271017 2.800024 2.131064 3.500628 4.487873 13 C 2.503996 1.333412 2.507123 3.767285 4.102283 14 H 2.769547 2.130803 3.500699 4.614933 4.742909 15 H 3.511707 2.130058 2.809549 4.263106 4.791250 16 H 4.629534 3.497090 2.132328 2.771471 3.967127 17 S 2.680664 3.043372 2.673098 1.879726 2.683125 18 O 3.589823 3.456243 2.947513 2.690955 3.895478 19 O 1.444331 2.408947 2.937475 2.682929 2.853840 6 7 8 9 10 6 C 0.000000 7 H 2.219406 0.000000 8 H 3.364066 4.851855 0.000000 9 H 2.156966 4.343833 2.461172 0.000000 10 H 1.079481 2.502688 4.322769 2.601298 0.000000 11 C 4.121729 4.688531 2.663633 4.259754 5.097535 12 H 4.812120 5.013237 3.744086 5.197606 5.724641 13 C 3.575117 2.694222 4.661770 5.080356 4.230942 14 H 3.943027 2.502561 5.587677 5.728295 4.391480 15 H 4.466518 3.776106 4.988074 5.703238 5.159242 16 H 4.766426 5.613857 2.481609 4.427793 5.749959 17 S 3.029989 3.580883 2.486431 3.483930 3.992184 18 O 4.267587 4.406594 3.022728 4.700969 5.283171 19 O 2.376519 2.012877 3.674433 3.849035 3.153129 11 12 13 14 15 11 C 0.000000 12 H 1.080728 0.000000 13 C 3.027245 2.819376 0.000000 14 H 4.107577 3.856796 1.081022 0.000000 15 H 2.823073 2.243644 1.082082 1.804221 0.000000 16 H 1.079993 1.801397 4.106927 5.186995 3.858690 17 S 3.678504 4.521345 4.238179 4.864733 4.892711 18 O 3.519642 4.203660 4.388330 5.083008 4.804881 19 O 4.168395 4.773988 3.420337 3.717637 4.331484 16 17 18 19 16 H 0.000000 17 S 4.024921 0.000000 18 O 3.774642 1.456169 0.000000 19 O 4.863456 1.701994 2.614048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576241 1.1252036 0.9672187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8830250861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000900 0.000048 0.000589 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323427822726E-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=7.49D-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=4.86D-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 6 -0.000049575 -0.000051362 -0.000033948 2 6 0.000091577 -0.000110023 -0.000091096 3 6 0.000095418 -0.000227665 0.000066945 4 6 -0.000001095 -0.000053853 -0.000031409 5 6 0.000050111 -0.000065423 -0.000013014 6 6 0.000052433 -0.000073911 -0.000035178 7 1 -0.000009949 -0.000010575 0.000000042 8 1 -0.000000413 -0.000004402 -0.000004253 9 1 0.000012231 -0.000014298 -0.000013302 10 1 0.000006723 -0.000019138 -0.000004849 11 6 0.000104674 0.000252071 0.000109761 12 1 0.000000180 0.000034387 0.000021759 13 6 -0.000051321 0.000032271 0.000111664 14 1 -0.000001607 0.000000315 0.000011021 15 1 -0.000023548 0.000040597 0.000010315 16 1 0.000026235 0.000043837 -0.000007391 17 16 -0.000147311 -0.000099334 0.000006117 18 8 -0.000087596 0.000267141 -0.000149208 19 8 -0.000067166 0.000059365 0.000046025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267141 RMS 0.000081053 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103226749 at pt 149 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 = 0.30114 NET REACTION COORDINATE UP TO THIS POINT = 6.08682 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001294 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976051 1.398945 -0.506196 2 6 0 1.468892 0.003236 -0.371852 3 6 0 0.824156 -0.802096 0.699188 4 6 0 -0.209717 -0.097015 1.488587 5 6 0 -0.170356 1.276860 1.604797 6 6 0 0.446438 2.054378 0.590557 7 1 0 1.260824 1.942612 -1.408455 8 1 0 -0.767883 -0.702267 2.203776 9 1 0 -0.711072 1.784786 2.404145 10 1 0 0.364189 3.136058 0.613234 11 6 0 1.162922 -2.070842 0.973687 12 1 0 1.923683 -2.617024 0.436245 13 6 0 2.452541 -0.450103 -1.161604 14 1 0 2.911401 0.141579 -1.940767 15 1 0 2.866931 -1.446008 -1.086203 16 1 0 0.694095 -2.654997 1.751891 17 16 0 -1.575580 -0.125853 -0.427758 18 8 0 -1.838144 -1.513502 -0.615184 19 8 0 -0.765533 0.805898 -1.205819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486252 0.000000 3 C 2.514081 1.487068 0.000000 4 C 2.760996 2.507790 1.479589 0.000000 5 C 2.405296 2.866426 2.476134 1.379342 0.000000 6 C 1.383094 2.485725 2.883386 2.421877 1.419033 7 H 1.091211 2.208849 3.488016 3.836068 3.401646 8 H 3.847122 3.483498 2.192793 1.090585 2.152384 9 H 3.386051 3.953774 3.457711 2.151924 1.090559 10 H 2.155240 3.464872 3.965856 3.398289 2.173834 11 C 3.776824 2.491163 1.341577 2.458710 3.658283 12 H 4.232518 2.779500 2.138238 3.465439 4.573057 13 C 2.455313 1.340444 2.497616 3.773036 4.185089 14 H 2.717451 2.135758 3.495208 4.643143 4.832920 15 H 3.464909 2.136614 2.788400 4.232622 4.886779 16 H 4.648968 3.489527 2.135027 2.725707 4.028450 17 S 2.973547 3.047721 2.736064 2.353464 2.841397 18 O 4.051410 3.646394 3.053115 3.013978 3.936490 19 O 1.968322 2.516430 2.956654 2.895514 2.911289 6 7 8 9 10 6 C 0.000000 7 H 2.161427 0.000000 8 H 3.417038 4.915206 0.000000 9 H 2.168320 4.295254 2.495758 0.000000 10 H 1.085040 2.513066 4.306292 2.487868 0.000000 11 C 4.204471 4.668190 2.667231 4.519284 5.280124 12 H 4.901843 4.963122 3.746330 5.494588 5.963330 13 C 3.656083 2.684438 4.664816 5.264765 4.513515 14 H 4.017766 2.500296 5.605930 5.890730 4.688082 15 H 4.574168 3.763798 4.958728 5.951695 5.490641 16 H 4.856773 5.607760 2.480873 4.702297 5.911150 17 S 3.143076 3.644928 2.812401 3.523860 3.935281 18 O 4.404872 4.709310 3.122515 4.611437 5.289395 19 O 2.500907 2.332231 3.728258 3.740725 3.164628 11 12 13 14 15 11 C 0.000000 12 H 1.079777 0.000000 13 C 2.974791 2.743785 0.000000 14 H 4.055371 3.773018 1.080618 0.000000 15 H 2.745398 2.139822 1.081310 1.803522 0.000000 16 H 1.080109 1.801182 4.054891 5.135466 3.773281 17 S 3.639564 4.381470 4.107241 4.742754 4.681054 18 O 3.441153 4.058892 4.454141 5.201408 4.729074 19 O 4.092043 4.652381 3.454778 3.808059 4.275533 16 17 18 19 16 H 0.000000 17 S 4.037185 0.000000 18 O 3.649423 1.424654 0.000000 19 O 4.780832 1.459354 2.622777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931671 1.0959031 0.9333799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2237529456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= -0.010006 0.000686 -0.005716 Rot= 1.000000 -0.000136 -0.000189 -0.000392 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917600582500E-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=1.41D-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=9.72D-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=9.04D-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=6.30D-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=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004087004 0.001321823 0.001792466 2 6 0.000422053 0.000389348 0.000264654 3 6 0.000167556 0.000200892 0.000172373 4 6 0.002229653 -0.000045589 0.002501092 5 6 -0.000118054 0.000055262 0.000400434 6 6 0.000364504 0.000384494 0.000011865 7 1 0.000366272 0.000116644 0.000157185 8 1 0.000143557 0.000002969 0.000147732 9 1 -0.000107767 0.000007581 -0.000158604 10 1 -0.000174740 -0.000067861 -0.000051223 11 6 -0.000126712 0.000057655 -0.000191285 12 1 -0.000053643 -0.000014584 -0.000062835 13 6 -0.000220148 -0.000197858 -0.000051915 14 1 0.000030885 -0.000006562 0.000037360 15 1 -0.000114866 -0.000046722 -0.000090357 16 1 0.000014577 0.000007993 0.000003999 17 16 -0.002287657 -0.001016477 -0.002728085 18 8 -0.000607478 -0.000224132 0.000128791 19 8 -0.004014997 -0.000924876 -0.002283649 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087004 RMS 0.001113343 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 = 0.000006558 at pt 18 Maximum DWI gradient std dev = 0.040126930 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999607 1.408023 -0.493605 2 6 0 1.471152 0.005478 -0.369894 3 6 0 0.825623 -0.800791 0.700175 4 6 0 -0.196429 -0.094781 1.503639 5 6 0 -0.171330 1.274571 1.607430 6 6 0 0.449683 2.055829 0.588406 7 1 0 1.282587 1.948562 -1.397862 8 1 0 -0.758832 -0.702602 2.213412 9 1 0 -0.721411 1.787657 2.396877 10 1 0 0.351401 3.136574 0.609924 11 6 0 1.162274 -2.070777 0.972414 12 1 0 1.919912 -2.618250 0.431574 13 6 0 2.451494 -0.451549 -1.162214 14 1 0 2.913557 0.140904 -1.938895 15 1 0 2.859254 -1.450350 -1.092366 16 1 0 0.694951 -2.654711 1.751786 17 16 0 -1.580227 -0.127399 -0.434376 18 8 0 -1.840956 -1.514808 -0.614637 19 8 0 -0.784255 0.800619 -1.215071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484854 0.000000 3 C 2.516792 1.487220 0.000000 4 C 2.770904 2.510179 1.479390 0.000000 5 C 2.408994 2.866732 2.474703 1.373509 0.000000 6 C 1.375798 2.483079 2.883419 2.424920 1.426334 7 H 1.090844 2.206321 3.488483 3.844664 3.405865 8 H 3.856785 3.485351 2.193177 1.090652 2.149787 9 H 3.385397 3.954556 3.460083 2.148733 1.090446 10 H 2.150776 3.466648 3.966847 3.397131 2.176079 11 C 3.778588 2.491592 1.341757 2.456182 3.656924 12 H 4.232469 2.779871 2.138404 3.463541 4.572744 13 C 2.452146 1.340789 2.496781 3.774327 4.186839 14 H 2.712499 2.135564 3.494416 4.645276 4.835095 15 H 3.462238 2.137341 2.787612 4.232494 4.888612 16 H 4.651925 3.490074 2.135411 2.722017 4.026231 17 S 3.002761 3.054951 2.743861 2.381568 2.849470 18 O 4.077547 3.652564 3.057645 3.034475 3.937749 19 O 2.017825 2.536422 2.970587 2.922099 2.926912 6 7 8 9 10 6 C 0.000000 7 H 2.156501 0.000000 8 H 3.422001 4.923145 0.000000 9 H 2.171161 4.294408 2.497288 0.000000 10 H 1.085418 2.511909 4.306166 2.482680 0.000000 11 C 4.205250 4.667737 2.665075 4.523812 5.282558 12 H 4.902366 4.960725 3.744372 5.500093 5.967415 13 C 3.654978 2.680001 4.665197 5.267684 4.519457 14 H 4.015577 2.494074 5.607102 5.892681 4.694162 15 H 4.574311 3.759229 4.957604 5.956564 5.497908 16 H 4.858271 5.608540 2.477360 4.707107 5.912771 17 S 3.151683 3.665191 2.831313 3.524344 3.933862 18 O 4.409511 4.729153 3.135049 4.607480 5.285956 19 O 2.520057 2.371292 3.743636 3.744911 3.174430 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 C 2.973318 2.741776 0.000000 14 H 4.053917 3.770860 1.080619 0.000000 15 H 2.743718 2.137463 1.081087 1.803233 0.000000 16 H 1.080180 1.801337 4.053487 5.134082 3.771457 17 S 3.643773 4.382372 4.109694 4.746541 4.678903 18 O 3.441979 4.056633 4.455949 5.205807 4.724865 19 O 4.101095 4.659681 3.469984 3.825305 4.284516 16 17 18 19 16 H 0.000000 17 S 4.042653 0.000000 18 O 3.651050 1.423157 0.000000 19 O 4.788486 1.450611 2.615021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900989 1.0894371 0.9297187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8274559212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= -0.000009 0.000033 -0.000001 Rot= 1.000000 -0.000009 0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827721264710E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=9.30D-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=6.07D-07 Max=5.47D-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=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006250789 0.002115740 0.003074402 2 6 0.000787546 0.000663407 0.000566914 3 6 0.000455589 0.000384231 0.000371990 4 6 0.003548478 0.000276717 0.003937931 5 6 -0.000164356 -0.000110106 0.000587640 6 6 0.000616979 0.000482916 -0.000070522 7 1 0.000585049 0.000175441 0.000251476 8 1 0.000244735 -0.000004472 0.000250251 9 1 -0.000193246 0.000033154 -0.000194152 10 1 -0.000263596 -0.000049787 -0.000076209 11 6 -0.000187435 0.000032829 -0.000378753 12 1 -0.000100947 -0.000028830 -0.000113323 13 6 -0.000336495 -0.000401773 -0.000155793 14 1 0.000051912 -0.000020525 0.000049753 15 1 -0.000196570 -0.000087400 -0.000151410 16 1 0.000022388 0.000009638 -0.000002994 17 16 -0.003618517 -0.001436934 -0.004575362 18 8 -0.001044015 -0.000502200 0.000230058 19 8 -0.006458288 -0.001532046 -0.003601896 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458288 RMS 0.001776371 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 = 0.000005546 at pt 14 Maximum DWI gradient std dev = 0.025473431 at pt 25 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 = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022595 1.416483 -0.481207 2 6 0 1.474209 0.007928 -0.367381 3 6 0 0.827750 -0.799210 0.701720 4 6 0 -0.182986 -0.092664 1.518424 5 6 0 -0.172182 1.273045 1.609941 6 6 0 0.452538 2.057384 0.587076 7 1 0 1.307416 1.955418 -1.385586 8 1 0 -0.747708 -0.702596 2.224627 9 1 0 -0.731046 1.790270 2.390323 10 1 0 0.339856 3.137118 0.606904 11 6 0 1.161597 -2.070787 0.970858 12 1 0 1.915375 -2.619839 0.425995 13 6 0 2.450339 -0.453248 -1.162999 14 1 0 2.915872 0.139826 -1.937133 15 1 0 2.850512 -1.455317 -1.099302 16 1 0 0.695812 -2.654511 1.751395 17 16 0 -1.585303 -0.129230 -0.441060 18 8 0 -1.844051 -1.516536 -0.613956 19 8 0 -0.802656 0.796146 -1.225133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483557 0.000000 3 C 2.519241 1.487399 0.000000 4 C 2.780193 2.512503 1.479121 0.000000 5 C 2.412667 2.867216 2.473655 1.368814 0.000000 6 C 1.370016 2.480941 2.883410 2.427757 1.432381 7 H 1.090631 2.203923 3.489255 3.853467 3.409989 8 H 3.866006 3.487157 2.193319 1.090711 2.147609 9 H 3.385359 3.955354 3.462172 2.146164 1.090343 10 H 2.147255 3.468115 3.967582 3.396428 2.177850 11 C 3.780062 2.491920 1.341938 2.453711 3.656310 12 H 4.232254 2.780150 2.138608 3.461666 4.573201 13 C 2.449324 1.341090 2.495929 3.775506 4.188902 14 H 2.708150 2.135395 3.493650 4.647348 4.837561 15 H 3.459850 2.137991 2.786704 4.232188 4.890872 16 H 4.654492 3.490515 2.135736 2.718386 4.024813 17 S 3.031827 3.063471 2.752753 2.409857 2.858302 18 O 4.103399 3.660005 3.063345 3.055092 3.939876 19 O 2.066346 2.557565 2.985992 2.949759 2.943225 6 7 8 9 10 6 C 0.000000 7 H 2.152349 0.000000 8 H 3.426318 4.931755 0.000000 9 H 2.173459 4.294193 2.498422 0.000000 10 H 1.085779 2.510500 4.306184 2.478187 0.000000 11 C 4.206168 4.667378 2.662579 4.528216 5.284884 12 H 4.903290 4.958267 3.742046 5.505560 5.971394 13 C 3.654756 2.675349 4.665371 5.270738 4.525199 14 H 4.014557 2.487510 5.608185 5.894986 4.700186 15 H 4.575283 3.754493 4.956034 5.961449 5.504997 16 H 4.859710 5.609470 2.473393 4.711712 5.914350 17 S 3.160877 3.688592 2.852403 3.525758 3.933637 18 O 4.414714 4.752012 3.149923 4.604285 5.283601 19 O 2.539751 2.412894 3.761661 3.750325 3.184627 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 C 2.971638 2.739563 0.000000 14 H 4.052247 3.768438 1.080621 0.000000 15 H 2.741678 2.134742 1.080897 1.802974 0.000000 16 H 1.080244 1.801450 4.051866 5.132468 3.769253 17 S 3.648097 4.382883 4.112493 4.750916 4.676349 18 O 3.442782 4.053648 4.458006 5.210682 4.719982 19 O 4.110957 4.667212 3.485230 3.842545 4.293082 16 17 18 19 16 H 0.000000 17 S 4.048134 0.000000 18 O 3.652503 1.421780 0.000000 19 O 4.797099 1.443478 2.608934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867618 1.0826761 0.9257772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4054863797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000048 0.000031 0.000023 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707597205627E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-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 6 0.007168681 0.002407075 0.003708586 2 6 0.001187560 0.000826656 0.000879768 3 6 0.000786767 0.000548209 0.000632353 4 6 0.004267911 0.000443571 0.004578164 5 6 -0.000175949 -0.000043133 0.000680027 6 6 0.000677318 0.000560817 0.000027290 7 1 0.000750920 0.000220891 0.000349431 8 1 0.000344278 0.000005022 0.000337334 9 1 -0.000219455 0.000042594 -0.000192690 10 1 -0.000276043 -0.000037175 -0.000078379 11 6 -0.000222543 -0.000002183 -0.000549904 12 1 -0.000141051 -0.000043097 -0.000158985 13 6 -0.000418823 -0.000576807 -0.000254373 14 1 0.000063853 -0.000037798 0.000051288 15 1 -0.000261593 -0.000120880 -0.000199473 16 1 0.000024958 0.000006179 -0.000015315 17 16 -0.004608819 -0.001856945 -0.005569178 18 8 -0.001377607 -0.000813446 0.000333674 19 8 -0.007570365 -0.001529551 -0.004559617 ------------------------------------------------------------------- Cartesian Forces: Max 0.007570365 RMS 0.002122656 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 = 0.000003913 at pt 67 Maximum DWI gradient std dev = 0.014397847 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.91499 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044762 1.424311 -0.468953 2 6 0 1.478146 0.010550 -0.364227 3 6 0 0.830662 -0.797334 0.703921 4 6 0 -0.169411 -0.090547 1.532811 5 6 0 -0.172913 1.272244 1.612342 6 6 0 0.455025 2.059038 0.586511 7 1 0 1.335006 1.963126 -1.371543 8 1 0 -0.734405 -0.702126 2.237438 9 1 0 -0.739841 1.792636 2.384622 10 1 0 0.329828 3.137751 0.604327 11 6 0 1.160897 -2.070902 0.968984 12 1 0 1.910077 -2.621777 0.419443 13 6 0 2.449068 -0.455232 -1.163980 14 1 0 2.918196 0.138229 -1.935646 15 1 0 2.840697 -1.460915 -1.106998 16 1 0 0.696581 -2.654526 1.750545 17 16 0 -1.590798 -0.131337 -0.447866 18 8 0 -1.847474 -1.518727 -0.613106 19 8 0 -0.820677 0.792520 -1.235934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482399 0.000000 3 C 2.521344 1.487567 0.000000 4 C 2.788560 2.514641 1.478767 0.000000 5 C 2.416122 2.867872 2.472963 1.365114 0.000000 6 C 1.365530 2.479311 2.883358 2.430251 1.437247 7 H 1.090519 2.201755 3.490280 3.862138 3.413899 8 H 3.874496 3.488832 2.193210 1.090755 2.145730 9 H 3.385758 3.956193 3.463983 2.144143 1.090244 10 H 2.144514 3.469310 3.968079 3.396061 2.179210 11 C 3.781225 2.492096 1.342121 2.451413 3.656445 12 H 4.231884 2.780261 2.138845 3.459911 4.574413 13 C 2.447002 1.341360 2.495060 3.776521 4.191291 14 H 2.704616 2.135276 3.492906 4.649285 4.840368 15 H 3.457891 2.138566 2.785679 4.231695 4.893548 16 H 4.656641 3.490808 2.136015 2.715020 4.024257 17 S 3.060500 3.073360 2.762902 2.438255 2.867908 18 O 4.128835 3.668838 3.070403 3.075801 3.942878 19 O 2.113595 2.579909 3.002930 2.978238 2.960137 6 7 8 9 10 6 C 0.000000 7 H 2.148847 0.000000 8 H 3.429917 4.940725 0.000000 9 H 2.175288 4.294511 2.499105 0.000000 10 H 1.086100 2.508822 4.306309 2.474465 0.000000 11 C 4.207250 4.667093 2.659830 4.532523 5.287128 12 H 4.904602 4.955771 3.739445 5.510992 5.975243 13 C 3.655405 2.670706 4.665308 5.273957 4.530741 14 H 4.014722 2.480917 5.609128 5.897712 4.706192 15 H 4.577059 3.749819 4.954025 5.966343 5.511880 16 H 4.861174 5.610501 2.469139 4.716207 5.915978 17 S 3.170658 3.714873 2.875772 3.528284 3.934825 18 O 4.420518 4.777730 3.167231 4.601993 5.282572 19 O 2.559842 2.456762 3.782290 3.757019 3.195361 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 C 2.969732 2.737089 0.000000 14 H 4.050338 3.765685 1.080623 0.000000 15 H 2.739254 2.131590 1.080748 1.802754 0.000000 16 H 1.080298 1.801521 4.050007 5.130600 3.766629 17 S 3.652561 4.382994 4.115610 4.755752 4.673368 18 O 3.443574 4.049946 4.460354 5.215959 4.714468 19 O 4.121587 4.674902 3.500470 3.859645 4.301191 16 17 18 19 16 H 0.000000 17 S 4.053590 0.000000 18 O 3.653641 1.420576 0.000000 19 O 4.806584 1.437932 2.604628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831752 1.0756564 0.9215592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9596896634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573451852705E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=8.30D-05 Max=8.72D-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=3.94D-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 6 0.007278006 0.002404172 0.003956955 2 6 0.001539867 0.000915632 0.001147751 3 6 0.001108435 0.000672301 0.000885522 4 6 0.004551134 0.000573881 0.004710242 5 6 -0.000162522 0.000072497 0.000701155 6 6 0.000655884 0.000593162 0.000162269 7 1 0.000847610 0.000243515 0.000425833 8 1 0.000418594 0.000018818 0.000395276 9 1 -0.000215404 0.000043680 -0.000171542 10 1 -0.000250891 -0.000023681 -0.000069956 11 6 -0.000240574 -0.000040547 -0.000691325 12 1 -0.000170502 -0.000052658 -0.000193399 13 6 -0.000478833 -0.000708198 -0.000338723 14 1 0.000064667 -0.000056225 0.000042828 15 1 -0.000305783 -0.000139703 -0.000228803 16 1 0.000021919 -0.000001260 -0.000031540 17 16 -0.005165817 -0.002127953 -0.006066883 18 8 -0.001601441 -0.001057899 0.000427927 19 8 -0.007894350 -0.001329532 -0.005063588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007894350 RMS 0.002258086 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009815466 at pt 47 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 = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.22002 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066002 1.431541 -0.456789 2 6 0 1.482931 0.013314 -0.360443 3 6 0 0.834375 -0.795181 0.706781 4 6 0 -0.155781 -0.088329 1.546733 5 6 0 -0.173527 1.272038 1.614644 6 6 0 0.457221 2.060764 0.586578 7 1 0 1.364638 1.971427 -1.355948 8 1 0 -0.719253 -0.701181 2.251526 9 1 0 -0.747826 1.794780 2.379728 10 1 0 0.321281 3.138495 0.602194 11 6 0 1.160171 -2.071123 0.966798 12 1 0 1.904125 -2.623976 0.412012 13 6 0 2.447665 -0.457470 -1.165158 14 1 0 2.920324 0.136069 -1.934603 15 1 0 2.829979 -1.466984 -1.115270 16 1 0 0.697142 -2.654834 1.749119 17 16 0 -1.596610 -0.133665 -0.454841 18 8 0 -1.851203 -1.521299 -0.612076 19 8 0 -0.838353 0.789583 -1.247242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481378 0.000000 3 C 2.523062 1.487702 0.000000 4 C 2.795865 2.516551 1.478366 0.000000 5 C 2.419238 2.868660 2.472545 1.362177 0.000000 6 C 1.362040 2.478101 2.883248 2.432338 1.441128 7 H 1.090480 2.199825 3.491440 3.870378 3.417531 8 H 3.882089 3.490344 2.192905 1.090790 2.144068 9 H 3.386406 3.957074 3.465546 2.142545 1.090152 10 H 2.142370 3.470282 3.968377 3.395899 2.180264 11 C 3.782080 2.492112 1.342304 2.449393 3.657210 12 H 4.231369 2.780177 2.139098 3.458367 4.576230 13 C 2.445228 1.341609 2.494175 3.777373 4.193942 14 H 2.701979 2.135216 3.492180 4.651072 4.843500 15 H 3.456394 2.139061 2.784533 4.231041 4.896501 16 H 4.658385 3.490950 2.136261 2.712082 4.024485 17 S 3.088588 3.084491 2.774285 2.466646 2.878183 18 O 4.153730 3.678968 3.078792 3.096501 3.946595 19 O 2.159513 2.603338 3.021209 3.007147 2.977440 6 7 8 9 10 6 C 0.000000 7 H 2.145879 0.000000 8 H 3.432853 4.949677 0.000000 9 H 2.176757 4.295228 2.499414 0.000000 10 H 1.086383 2.506983 4.306520 2.471474 0.000000 11 C 4.208467 4.666816 2.656972 4.536742 5.289309 12 H 4.906199 4.953227 3.736718 5.516353 5.978932 13 C 3.656767 2.666249 4.665029 5.277311 4.536078 14 H 4.015929 2.474578 5.609918 5.900856 4.712210 15 H 4.579440 3.745373 4.951648 5.971164 5.518486 16 H 4.862708 5.611531 2.464823 4.720664 5.917717 17 S 3.180926 3.743313 2.901079 3.531872 3.937341 18 O 4.426824 4.805634 3.186554 4.600513 5.282785 19 O 2.580176 2.502347 3.804989 3.764775 3.206642 11 12 13 14 15 11 C 0.000000 12 H 1.080232 0.000000 13 C 2.967618 2.734347 0.000000 14 H 4.048205 3.762594 1.080620 0.000000 15 H 2.736467 2.128010 1.080635 1.802567 0.000000 16 H 1.080342 1.801558 4.047932 5.128497 3.763602 17 S 3.657136 4.382719 4.118927 4.760792 4.669968 18 O 3.444346 4.045632 4.462947 5.221438 4.708463 19 O 4.132761 4.682595 3.515650 3.876493 4.308848 16 17 18 19 16 H 0.000000 17 S 4.058945 0.000000 18 O 3.654341 1.419532 0.000000 19 O 4.816631 1.433611 2.601823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794306 1.0684572 0.9171192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4976177809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000150 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435548779370E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-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=8.49D-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 6 0.006953272 0.002255989 0.003972032 2 6 0.001811150 0.000947706 0.001350622 3 6 0.001381046 0.000752585 0.001099646 4 6 0.004556475 0.000671690 0.004553794 5 6 -0.000134502 0.000183851 0.000683428 6 6 0.000607708 0.000595657 0.000286072 7 1 0.000881775 0.000246047 0.000477061 8 1 0.000463712 0.000033489 0.000423246 9 1 -0.000197426 0.000040808 -0.000144898 10 1 -0.000211679 -0.000012017 -0.000057583 11 6 -0.000249404 -0.000073699 -0.000794678 12 1 -0.000188431 -0.000056569 -0.000214875 13 6 -0.000523803 -0.000788029 -0.000402470 14 1 0.000055758 -0.000072582 0.000027301 15 1 -0.000329564 -0.000145735 -0.000240934 16 1 0.000014136 -0.000010778 -0.000049415 17 16 -0.005383873 -0.002269106 -0.006255327 18 8 -0.001732500 -0.001211011 0.000506815 19 8 -0.007773848 -0.001088296 -0.005219837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773848 RMS 0.002265839 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= -0.0004310224 Current lowest Hessian eigenvalue = 0.0000522744 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001593 at pt 45 Maximum DWI gradient std dev = 0.007484252 at pt 47 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52508 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086318 1.438236 -0.444680 2 6 0 1.488497 0.016185 -0.356069 3 6 0 0.838865 -0.792786 0.710272 4 6 0 -0.142160 -0.085959 1.560164 5 6 0 -0.174023 1.272304 1.616864 6 6 0 0.459218 2.062543 0.587157 7 1 0 1.395558 1.980057 -1.339088 8 1 0 -0.702666 -0.699779 2.266525 9 1 0 -0.755089 1.796734 2.375536 10 1 0 0.314075 3.139355 0.600471 11 6 0 1.159409 -2.071443 0.964328 12 1 0 1.897657 -2.626333 0.403855 13 6 0 2.446117 -0.459903 -1.166523 14 1 0 2.922050 0.133361 -1.934146 15 1 0 2.818573 -1.473338 -1.123915 16 1 0 0.697384 -2.655489 1.747039 17 16 0 -1.602656 -0.136168 -0.462015 18 8 0 -1.855212 -1.524164 -0.610866 19 8 0 -0.855737 0.787183 -1.258872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480482 0.000000 3 C 2.524402 1.487797 0.000000 4 C 2.802094 2.518219 1.477948 0.000000 5 C 2.421974 2.869542 2.472336 1.359819 0.000000 6 C 1.359303 2.477231 2.883088 2.434021 1.444219 7 H 1.090488 2.198125 3.492627 3.877971 3.420841 8 H 3.888728 3.491676 2.192462 1.090820 2.142576 9 H 3.387169 3.957991 3.466901 2.141271 1.090067 10 H 2.140679 3.471084 3.968525 3.395852 2.181095 11 C 3.782657 2.491975 1.342481 2.447702 3.658481 12 H 4.230721 2.779892 2.139352 3.457080 4.578495 13 C 2.443980 1.341840 2.493278 3.778074 4.196775 14 H 2.700207 2.135213 3.491469 4.652708 4.846910 15 H 3.455334 2.139480 2.783279 4.230254 4.899597 16 H 4.659774 3.490955 2.136484 2.709657 4.025401 17 S 3.116028 3.096718 2.786831 2.494951 2.889035 18 O 4.178042 3.690255 3.088425 3.117107 3.950875 19 O 2.204169 2.627722 3.040643 3.036204 2.994985 6 7 8 9 10 6 C 0.000000 7 H 2.143352 0.000000 8 H 3.435211 4.958277 0.000000 9 H 2.177956 4.296198 2.499441 0.000000 10 H 1.086631 2.505088 4.306791 2.469128 0.000000 11 C 4.209794 4.666491 2.654148 4.540880 5.291445 12 H 4.907979 4.950634 3.734010 5.521603 5.982436 13 C 3.658674 2.662115 4.664569 5.280749 4.541203 14 H 4.017992 2.468716 5.610555 5.904364 4.718243 15 H 4.582225 3.741284 4.949001 5.975834 5.524759 16 H 4.864348 5.612478 2.460652 4.725143 5.919608 17 S 3.191617 3.773188 2.927895 3.536407 3.941038 18 O 4.433544 4.835015 3.207391 4.599699 5.284085 19 O 2.600669 2.549061 3.829218 3.773360 3.218436 11 12 13 14 15 11 C 0.000000 12 H 1.080298 0.000000 13 C 2.965335 2.731358 0.000000 14 H 4.045889 3.759194 1.080610 0.000000 15 H 2.733371 2.124044 1.080551 1.802405 0.000000 16 H 1.080377 1.801568 4.045678 5.126202 3.760226 17 S 3.661795 4.382104 4.122342 4.765793 4.666198 18 O 3.445097 4.040849 4.465741 5.226919 4.702135 19 O 4.144294 4.690195 3.530721 3.892962 4.316101 16 17 18 19 16 H 0.000000 17 S 4.064121 0.000000 18 O 3.654498 1.418617 0.000000 19 O 4.826974 1.430191 2.600228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756066 1.0611399 0.9125054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0255428068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000180 0.000020 0.000079 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299930479440E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.74D-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=9.50D-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 6 0.006435708 0.002052415 0.003854461 2 6 0.001992996 0.000939473 0.001484260 3 6 0.001585255 0.000790991 0.001259438 4 6 0.004395912 0.000738254 0.004253934 5 6 -0.000096880 0.000266707 0.000647295 6 6 0.000564185 0.000579420 0.000380034 7 1 0.000868558 0.000234424 0.000503840 8 1 0.000481968 0.000046535 0.000426557 9 1 -0.000175137 0.000036370 -0.000119888 10 1 -0.000171348 -0.000003037 -0.000045169 11 6 -0.000253385 -0.000096707 -0.000856655 12 1 -0.000195890 -0.000055486 -0.000224060 13 6 -0.000556662 -0.000816473 -0.000443464 14 1 0.000040222 -0.000084513 0.000008485 15 1 -0.000336097 -0.000141757 -0.000239528 16 1 0.000003335 -0.000020284 -0.000066472 17 16 -0.005366268 -0.002311942 -0.006245895 18 8 -0.001790493 -0.001279998 0.000566247 19 8 -0.007425977 -0.000874391 -0.005143418 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425977 RMS 0.002200675 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005971074 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83014 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105788 1.444468 -0.432603 2 6 0 1.494753 0.019135 -0.351165 3 6 0 0.844069 -0.790193 0.714341 4 6 0 -0.128603 -0.083424 1.573113 5 6 0 -0.174384 1.272930 1.619019 6 6 0 0.461115 2.064361 0.588152 7 1 0 1.427107 1.988792 -1.321259 8 1 0 -0.685064 -0.697958 2.282087 9 1 0 -0.761733 1.798525 2.371909 10 1 0 0.308034 3.140320 0.599105 11 6 0 1.158605 -2.071843 0.961624 12 1 0 1.890821 -2.628748 0.395157 13 6 0 2.444421 -0.462457 -1.168053 14 1 0 2.923213 0.130181 -1.934357 15 1 0 2.806700 -1.479791 -1.132750 16 1 0 0.697214 -2.656503 1.744285 17 16 0 -1.608872 -0.138815 -0.469394 18 8 0 -1.859468 -1.527239 -0.609484 19 8 0 -0.872891 0.785179 -1.270696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479695 0.000000 3 C 2.525409 1.487853 0.000000 4 C 2.807325 2.519652 1.477532 0.000000 5 C 2.424339 2.870478 2.472280 1.357903 0.000000 6 C 1.357134 2.476625 2.882891 2.435344 1.446689 7 H 1.090524 2.196635 3.493760 3.884804 3.423808 8 H 3.894443 3.492827 2.191936 1.090846 2.141227 9 H 3.387962 3.958925 3.468083 2.140249 1.089988 10 H 2.139334 3.471758 3.968570 3.395860 2.181764 11 C 3.783001 2.491706 1.342649 2.446351 3.660128 12 H 4.229959 2.779416 2.139592 3.456057 4.581048 13 C 2.443192 1.342053 2.492378 3.778638 4.199700 14 H 2.699194 2.135258 3.490778 4.654197 4.850511 15 H 3.454648 2.139827 2.781944 4.229366 4.902710 16 H 4.660873 3.490848 2.136694 2.707767 4.026886 17 S 3.142851 3.109889 2.800436 2.523113 2.900387 18 O 4.201794 3.702540 3.099172 3.137550 3.955588 19 O 2.247717 2.652941 3.061066 3.065238 3.012684 6 7 8 9 10 6 C 0.000000 7 H 2.141192 0.000000 8 H 3.437085 4.966286 0.000000 9 H 2.178949 4.297291 2.499275 0.000000 10 H 1.086849 2.503226 4.307093 2.467316 0.000000 11 C 4.211195 4.666091 2.651471 4.544927 5.293537 12 H 4.909846 4.948009 3.731439 5.526694 5.985729 13 C 3.660952 2.658387 4.663969 5.284203 4.546097 14 H 4.020700 2.463464 5.611049 5.908141 4.724249 15 H 4.585225 3.737630 4.946189 5.980277 5.530649 16 H 4.866101 5.613293 2.456790 4.729663 5.921659 17 S 3.202692 3.803886 2.955793 3.541741 3.945750 18 O 4.440611 4.865251 3.229259 4.599395 5.286289 19 O 2.621297 2.596388 3.854510 3.782566 3.230701 11 12 13 14 15 11 C 0.000000 12 H 1.080355 0.000000 13 C 2.962932 2.728171 0.000000 14 H 4.043446 3.755551 1.080594 0.000000 15 H 2.730044 2.119773 1.080491 1.802265 0.000000 16 H 1.080402 1.801559 4.043301 5.123777 3.756583 17 S 3.666516 4.381218 4.125779 4.770562 4.662138 18 O 3.445830 4.035753 4.468694 5.232243 4.695656 19 O 4.156056 4.697667 3.545657 3.908947 4.323020 16 17 18 19 16 H 0.000000 17 S 4.069049 0.000000 18 O 3.654051 1.417796 0.000000 19 O 4.837407 1.427416 2.599579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717672 1.0537454 0.9077567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5481653940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169965596109E-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 6 0.005861356 0.001839747 0.003664766 2 6 0.002092115 0.000904599 0.001554780 3 6 0.001716901 0.000793827 0.001361985 4 6 0.004143000 0.000774205 0.003896068 5 6 -0.000051535 0.000316847 0.000603618 6 6 0.000538316 0.000551467 0.000444082 7 1 0.000824628 0.000214845 0.000509941 8 1 0.000479033 0.000056708 0.000412493 9 1 -0.000152809 0.000031433 -0.000099167 10 1 -0.000135114 0.000003130 -0.000034254 11 6 -0.000254127 -0.000107627 -0.000878478 12 1 -0.000194960 -0.000050893 -0.000222941 13 6 -0.000577534 -0.000799360 -0.000462519 14 1 0.000021691 -0.000090849 -0.000010027 15 1 -0.000329662 -0.000130934 -0.000228994 16 1 -0.000008523 -0.000028085 -0.000080523 17 16 -0.005202330 -0.002287544 -0.006103495 18 8 -0.001793993 -0.001285362 0.000604657 19 8 -0.006976453 -0.000706155 -0.004931992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976453 RMS 0.002096194 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 = 0.000000515 at pt 34 Maximum DWI gradient std dev = 0.005106124 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13523 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124523 1.450310 -0.420548 2 6 0 1.501602 0.022138 -0.345799 3 6 0 0.849905 -0.787452 0.718919 4 6 0 -0.115153 -0.080738 1.585601 5 6 0 -0.174583 1.273821 1.621122 6 6 0 0.463013 2.066205 0.589492 7 1 0 1.458781 1.997470 -1.302729 8 1 0 -0.666818 -0.695767 2.297922 9 1 0 -0.767847 1.800173 2.368720 10 1 0 0.303002 3.141369 0.598053 11 6 0 1.157758 -2.072301 0.958747 12 1 0 1.883755 -2.631140 0.386117 13 6 0 2.442582 -0.465047 -1.169718 14 1 0 2.923715 0.126657 -1.935247 15 1 0 2.794556 -1.486172 -1.141633 16 1 0 0.696578 -2.657844 1.740898 17 16 0 -1.615217 -0.141580 -0.476968 18 8 0 -1.863942 -1.530458 -0.607944 19 8 0 -0.889881 0.783458 -1.282644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479003 0.000000 3 C 2.526139 1.487875 0.000000 4 C 2.811679 2.520870 1.477132 0.000000 5 C 2.426364 2.871426 2.472325 1.356328 0.000000 6 C 1.355398 2.476216 2.882671 2.436365 1.448676 7 H 1.090576 2.195333 3.494794 3.890844 3.426434 8 H 3.899311 3.493808 2.191370 1.090870 2.140007 9 H 3.388729 3.959851 3.469116 2.139419 1.089913 10 H 2.138253 3.472333 3.968545 3.395891 2.182314 11 C 3.783167 2.491334 1.342806 2.445316 3.662022 12 H 4.229110 2.778782 2.139811 3.455278 4.583745 13 C 2.442770 1.342250 2.491489 3.779085 4.202618 14 H 2.698789 2.135340 3.490112 4.655545 4.854194 15 H 3.454258 2.140113 2.780564 4.228411 4.905728 16 H 4.661750 3.490654 2.136893 2.706381 4.028803 17 S 3.169144 3.123870 2.814982 2.551094 2.912176 18 O 4.225046 3.715664 3.110882 3.157782 3.960638 19 O 2.290354 2.678894 3.082347 3.094166 3.030506 6 7 8 9 10 6 C 0.000000 7 H 2.139340 0.000000 8 H 3.438567 4.973569 0.000000 9 H 2.179781 4.298411 2.498987 0.000000 10 H 1.087039 2.501460 4.307403 2.465925 0.000000 11 C 4.212630 4.665612 2.649021 4.548850 5.295570 12 H 4.911712 4.945386 3.729087 5.531568 5.988786 13 C 3.663434 2.655098 4.663274 5.287591 4.550720 14 H 4.023830 2.458873 5.611419 5.912057 4.730141 15 H 4.588275 3.734436 4.943318 5.984427 5.536108 16 H 4.867948 5.613962 2.453338 4.734196 5.923838 17 S 3.214139 3.834955 2.984392 3.547729 3.951327 18 O 4.447983 4.895865 3.251749 4.599463 5.289238 19 O 2.642093 2.643944 3.880504 3.792237 3.243414 11 12 13 14 15 11 C 0.000000 12 H 1.080407 0.000000 13 C 2.960474 2.724861 0.000000 14 H 4.040944 3.751758 1.080573 0.000000 15 H 2.726583 2.115309 1.080450 1.802144 0.000000 16 H 1.080419 1.801536 4.040863 5.121291 3.752774 17 S 3.671288 4.380141 4.129196 4.774980 4.657876 18 O 3.446561 4.030495 4.471782 5.237310 4.689178 19 O 4.167975 4.705029 3.560452 3.924384 4.329686 16 17 18 19 16 H 0.000000 17 S 4.073685 0.000000 18 O 3.652988 1.417040 0.000000 19 O 4.847805 1.425103 2.599658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679621 1.0462954 0.9029016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0686199319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000203 0.000014 0.000086 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.474009253480E-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=7.30D-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 6 0.005297599 0.001638570 0.003438706 2 6 0.002121743 0.000853250 0.001572461 3 6 0.001781434 0.000769162 0.001411452 4 6 0.003843736 0.000782642 0.003526016 5 6 0.000000461 0.000338408 0.000558281 6 6 0.000533068 0.000516099 0.000484635 7 1 0.000763886 0.000192021 0.000500407 8 1 0.000461136 0.000063684 0.000387657 9 1 -0.000131806 0.000026497 -0.000082842 10 1 -0.000103978 0.000006909 -0.000024929 11 6 -0.000251496 -0.000106714 -0.000864378 12 1 -0.000187964 -0.000044331 -0.000213916 13 6 -0.000585317 -0.000745889 -0.000462087 14 1 0.000003345 -0.000091517 -0.000025611 15 1 -0.000314433 -0.000116016 -0.000213251 16 1 -0.000019710 -0.000033151 -0.000090264 17 16 -0.004957683 -0.002219069 -0.005869890 18 8 -0.001758368 -0.001248341 0.000622504 19 8 -0.006495650 -0.000582215 -0.004654953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495650 RMS 0.001972310 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004732232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.44032 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142644 1.455828 -0.408513 2 6 0 1.508945 0.025171 -0.340044 3 6 0 0.856275 -0.784611 0.723926 4 6 0 -0.101849 -0.077927 1.597653 5 6 0 -0.174581 1.274897 1.623189 6 6 0 0.465014 2.068059 0.591129 7 1 0 1.490237 2.005988 -1.283719 8 1 0 -0.648236 -0.693257 2.313803 9 1 0 -0.773478 1.801692 2.365865 10 1 0 0.298873 3.142480 0.597292 11 6 0 1.156869 -2.072789 0.955774 12 1 0 1.876576 -2.633447 0.376926 13 6 0 2.440618 -0.467588 -1.171484 14 1 0 2.923533 0.122942 -1.936763 15 1 0 2.782309 -1.492340 -1.150469 16 1 0 0.695464 -2.659447 1.736969 17 16 0 -1.621670 -0.144444 -0.484716 18 8 0 -1.868603 -1.533774 -0.606270 19 8 0 -0.906779 0.781926 -1.294691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478392 0.000000 3 C 2.526656 1.487870 0.000000 4 C 2.815292 2.521896 1.476754 0.000000 5 C 2.428092 2.872344 2.472430 1.355019 0.000000 6 C 1.353992 2.475939 2.882438 2.437146 1.450288 7 H 1.090634 2.194199 3.495710 3.896119 3.428735 8 H 3.903437 3.494635 2.190800 1.090889 2.138908 9 H 3.389442 3.960736 3.470017 2.138739 1.089843 10 H 2.137379 3.472822 3.968472 3.395928 2.182771 11 C 3.783201 2.490890 1.342949 2.444556 3.664042 12 H 4.228207 2.778029 2.140004 3.454710 4.586455 13 C 2.442619 1.342429 2.490628 3.779431 4.205439 14 H 2.698833 2.135446 3.489481 4.656757 4.857836 15 H 3.454083 2.140346 2.779181 4.227423 4.908561 16 H 4.662462 3.490402 2.137084 2.705432 4.031004 17 S 3.195014 3.138543 2.830343 2.578865 2.924356 18 O 4.247874 3.729479 3.123399 3.177764 3.965959 19 O 2.332293 2.705504 3.104385 3.122966 3.048468 6 7 8 9 10 6 C 0.000000 7 H 2.137754 0.000000 8 H 3.439738 4.980075 0.000000 9 H 2.180482 4.299489 2.498633 0.000000 10 H 1.087207 2.499832 4.307703 2.464853 0.000000 11 C 4.214054 4.665070 2.646839 4.552603 5.297517 12 H 4.913507 4.942808 3.726997 5.536165 5.991580 13 C 3.665968 2.652244 4.662529 5.290830 4.555022 14 H 4.027163 2.454927 5.611687 5.915970 4.735809 15 H 4.591238 3.731689 4.940481 5.988228 5.541090 16 H 4.869843 5.614490 2.450341 4.738677 5.926087 17 S 3.225967 3.866100 3.013383 3.554250 3.957663 18 O 4.455641 4.926525 3.274536 4.599806 5.292812 19 O 2.663132 2.691492 3.906947 3.802284 3.256595 11 12 13 14 15 11 C 0.000000 12 H 1.080454 0.000000 13 C 2.958024 2.721518 0.000000 14 H 4.038453 3.747926 1.080548 0.000000 15 H 2.723092 2.110784 1.080422 1.802037 0.000000 16 H 1.080430 1.801505 4.038429 5.118817 3.748914 17 S 3.676113 4.378960 4.132585 4.778996 4.653502 18 O 3.447317 4.025210 4.474998 5.242087 4.682825 19 O 4.180027 4.712339 3.575126 3.939264 4.336179 16 17 18 19 16 H 0.000000 17 S 4.078019 0.000000 18 O 3.651348 1.416329 0.000000 19 O 4.858106 1.423127 2.600287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642290 1.0387966 0.8979593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5887599635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669787655568E-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 6 0.004772875 0.001455988 0.003197301 2 6 0.002096523 0.000792473 0.001548207 3 6 0.001789034 0.000725133 0.001415381 4 6 0.003526134 0.000768445 0.003166190 5 6 0.000057820 0.000338400 0.000514993 6 6 0.000546546 0.000476529 0.000509328 7 1 0.000696145 0.000168892 0.000480162 8 1 0.000433610 0.000067642 0.000356973 9 1 -0.000112219 0.000021835 -0.000069978 10 1 -0.000077207 0.000008959 -0.000016692 11 6 -0.000244480 -0.000095725 -0.000820397 12 1 -0.000176933 -0.000037000 -0.000199304 13 6 -0.000578923 -0.000666541 -0.000445345 14 1 -0.000012531 -0.000087269 -0.000036820 15 1 -0.000293836 -0.000099083 -0.000195193 16 1 -0.000029001 -0.000035154 -0.000095193 17 16 -0.004676220 -0.002122260 -0.005575211 18 8 -0.001695497 -0.001185707 0.000621729 19 8 -0.006021841 -0.000495558 -0.004356131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021841 RMS 0.001840719 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004681874 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74542 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160261 1.461076 -0.396499 2 6 0 1.516690 0.028213 -0.333973 3 6 0 0.863081 -0.781713 0.729279 4 6 0 -0.088726 -0.075025 1.609291 5 6 0 -0.174335 1.276094 1.625235 6 6 0 0.467215 2.069913 0.593042 7 1 0 1.521255 2.014283 -1.264402 8 1 0 -0.629569 -0.690481 2.329553 9 1 0 -0.778638 1.803090 2.363278 10 1 0 0.295601 3.143634 0.596830 11 6 0 1.155952 -2.073274 0.952782 12 1 0 1.869387 -2.635627 0.367766 13 6 0 2.438562 -0.469997 -1.173311 14 1 0 2.922707 0.119202 -1.938801 15 1 0 2.770092 -1.498182 -1.159198 16 1 0 0.693894 -2.661226 1.732627 17 16 0 -1.628227 -0.147392 -0.492612 18 8 0 -1.873424 -1.537153 -0.604487 19 8 0 -0.923661 0.780505 -1.306849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477852 0.000000 3 C 2.527014 1.487848 0.000000 4 C 2.818292 2.522755 1.476403 0.000000 5 C 2.429562 2.873198 2.472557 1.353922 0.000000 6 C 1.352844 2.475741 2.882194 2.437743 1.451605 7 H 1.090692 2.193215 3.496506 3.900687 3.430736 8 H 3.906924 3.495328 2.190252 1.090906 2.137924 9 H 3.390084 3.961550 3.470793 2.138175 1.089777 10 H 2.136666 3.473226 3.968366 3.395960 2.183154 11 C 3.783148 2.490405 1.343077 2.444019 3.666077 12 H 4.227284 2.777206 2.140172 3.454312 4.589072 13 C 2.442649 1.342591 2.489811 3.779691 4.208078 14 H 2.699173 2.135565 3.488891 4.657833 4.861318 15 H 3.454051 2.140536 2.777835 4.226434 4.911142 16 H 4.663051 3.490116 2.137264 2.704837 4.033341 17 S 3.220570 3.153808 2.846400 2.606396 2.936902 18 O 4.270349 3.743851 3.136571 3.197465 3.971514 19 O 2.373741 2.732718 3.127106 3.151654 3.066630 6 7 8 9 10 6 C 0.000000 7 H 2.136397 0.000000 8 H 3.440666 4.985810 0.000000 9 H 2.181073 4.300485 2.498251 0.000000 10 H 1.087356 2.498369 4.307981 2.464017 0.000000 11 C 4.215421 4.664490 2.644939 4.556132 5.299343 12 H 4.915174 4.940326 3.725182 5.540425 5.994091 13 C 3.668427 2.649792 4.661770 5.293842 4.558949 14 H 4.030501 2.451574 5.611871 5.919739 4.741129 15 H 4.594005 3.729352 4.937759 5.991637 5.545556 16 H 4.871726 5.614898 2.447797 4.743015 5.928327 17 S 3.238203 3.897144 3.042512 3.561220 3.964700 18 O 4.463585 4.957018 3.297366 4.600371 5.296942 19 O 2.684529 2.738910 3.933664 3.812682 3.270317 11 12 13 14 15 11 C 0.000000 12 H 1.080497 0.000000 13 C 2.955648 2.718240 0.000000 14 H 4.036041 3.744170 1.080521 0.000000 15 H 2.719676 2.106340 1.080405 1.801943 0.000000 16 H 1.080436 1.801467 4.036065 5.116421 3.745120 17 S 3.681011 4.377769 4.135964 4.782628 4.649105 18 O 3.448135 4.020019 4.478349 5.246596 4.676693 19 O 4.192229 4.719683 3.589726 3.953635 4.342583 16 17 18 19 16 H 0.000000 17 S 4.082070 0.000000 18 O 3.649214 1.415653 0.000000 19 O 4.868307 1.421403 2.601326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605962 1.0312440 0.8929406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1094824227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172955298007E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=3.46D-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 6 0.004295685 0.001292800 0.002952888 2 6 0.002030101 0.000727053 0.001492104 3 6 0.001751391 0.000668967 0.001382503 4 6 0.003206885 0.000737041 0.002826349 5 6 0.000118915 0.000324113 0.000476373 6 6 0.000574930 0.000435544 0.000524865 7 1 0.000627523 0.000147008 0.000453250 8 1 0.000400460 0.000068989 0.000323709 9 1 -0.000093811 0.000017648 -0.000059411 10 1 -0.000053723 0.000009958 -0.000008960 11 6 -0.000231861 -0.000077147 -0.000753418 12 1 -0.000163377 -0.000029747 -0.000181099 13 6 -0.000558022 -0.000571590 -0.000415668 14 1 -0.000024634 -0.000079289 -0.000043291 15 1 -0.000270350 -0.000081609 -0.000176621 16 1 -0.000035707 -0.000034335 -0.000095497 17 16 -0.004385501 -0.002007703 -0.005242575 18 8 -0.001614389 -0.001109280 0.000605144 19 8 -0.005574514 -0.000438423 -0.004060642 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574514 RMS 0.001708325 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004812405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05053 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177464 1.466096 -0.384515 2 6 0 1.524749 0.031246 -0.327656 3 6 0 0.870226 -0.778799 0.734894 4 6 0 -0.075817 -0.072064 1.620526 5 6 0 -0.173793 1.277363 1.627284 6 6 0 0.469713 2.071757 0.595225 7 1 0 1.551703 2.022322 -1.244914 8 1 0 -0.611024 -0.687491 2.345028 9 1 0 -0.783302 1.804379 2.360928 10 1 0 0.293193 3.144821 0.596706 11 6 0 1.155028 -2.073727 0.949854 12 1 0 1.862279 -2.637653 0.358802 13 6 0 2.436458 -0.472205 -1.175158 14 1 0 2.921331 0.115594 -1.941224 15 1 0 2.758018 -1.503610 -1.167786 16 1 0 0.691929 -2.663080 1.728024 17 16 0 -1.634893 -0.150409 -0.500628 18 8 0 -1.878381 -1.540572 -0.602625 19 8 0 -0.940608 0.779128 -1.319150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477374 0.000000 3 C 2.527257 1.487813 0.000000 4 C 2.820787 2.523469 1.476081 0.000000 5 C 2.430813 2.873959 2.472678 1.352996 0.000000 6 C 1.351898 2.475579 2.881942 2.438198 1.452690 7 H 1.090746 2.192367 3.497189 3.904615 3.432465 8 H 3.909863 3.495904 2.189742 1.090917 2.137049 9 H 3.390648 3.962269 3.471448 2.137701 1.089716 10 H 2.136083 3.473546 3.968231 3.395986 2.183476 11 C 3.783040 2.489907 1.343189 2.443652 3.668035 12 H 4.226376 2.776360 2.140316 3.454043 4.591512 13 C 2.442784 1.342735 2.489052 3.779879 4.210472 14 H 2.699680 2.135687 3.488349 4.658774 4.864540 15 H 3.454102 2.140691 2.776563 4.225474 4.913425 16 H 4.663546 3.489815 2.137431 2.704506 4.035680 17 S 3.245909 3.169582 2.863042 2.633657 2.949806 18 O 4.292529 3.758658 3.150252 3.216854 3.977294 19 O 2.414890 2.760502 3.150453 3.180265 3.085080 6 7 8 9 10 6 C 0.000000 7 H 2.135241 0.000000 8 H 3.441403 4.990807 0.000000 9 H 2.181569 4.301376 2.497869 0.000000 10 H 1.087487 2.497081 4.308231 2.463352 0.000000 11 C 4.216688 4.663901 2.643313 4.559381 5.301011 12 H 4.916674 4.937989 3.723634 5.544299 5.996302 13 C 3.670706 2.647702 4.661030 5.296564 4.562452 14 H 4.033680 2.448743 5.611990 5.923243 4.745990 15 H 4.596499 3.727378 4.935216 5.994628 5.549478 16 H 4.873530 5.615209 2.445676 4.747111 5.930479 17 S 3.250890 3.927991 3.071567 3.568600 3.972430 18 O 4.471835 4.987206 3.320030 4.601145 5.301606 19 O 2.706423 2.786154 3.960530 3.823461 3.284703 11 12 13 14 15 11 C 0.000000 12 H 1.080536 0.000000 13 C 2.953406 2.715121 0.000000 14 H 4.033768 3.740600 1.080494 0.000000 15 H 2.716433 2.102112 1.080394 1.801860 0.000000 16 H 1.080439 1.801426 4.033830 5.114162 3.741499 17 S 3.686015 4.376667 4.139377 4.785943 4.644773 18 O 3.449060 4.015030 4.481856 5.250902 4.670864 19 O 4.204623 4.727166 3.604323 3.967597 4.348981 16 17 18 19 16 H 0.000000 17 S 4.085891 0.000000 18 O 3.646703 1.415005 0.000000 19 O 4.878447 1.419877 2.602659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570842 1.0236255 0.8878499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6310020039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270643868515E-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=8.22D-08 Max=7.95D-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 6 0.003865341 0.001147288 0.002712618 2 6 0.001934204 0.000660300 0.001413024 3 6 0.001679867 0.000606612 0.001321542 4 6 0.002895726 0.000693510 0.002509925 5 6 0.000181944 0.000301986 0.000444218 6 6 0.000613856 0.000395585 0.000536377 7 1 0.000561428 0.000127033 0.000422617 8 1 0.000364455 0.000068174 0.000289891 9 1 -0.000076371 0.000014081 -0.000050203 10 1 -0.000032650 0.000010467 -0.000001311 11 6 -0.000212679 -0.000053712 -0.000670441 12 1 -0.000148328 -0.000023045 -0.000160897 13 6 -0.000523305 -0.000470123 -0.000376307 14 1 -0.000032506 -0.000068902 -0.000045428 15 1 -0.000245621 -0.000064608 -0.000158487 16 1 -0.000039608 -0.000031284 -0.000091831 17 16 -0.004101716 -0.001882660 -0.004890126 18 8 -0.001521912 -0.001026882 0.000575945 19 8 -0.005162125 -0.000403821 -0.003781126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162125 RMS 0.001579241 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005024975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35563 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194322 1.470918 -0.372571 2 6 0 1.533041 0.034253 -0.321165 3 6 0 0.877618 -0.775902 0.740687 4 6 0 -0.063158 -0.069075 1.631356 5 6 0 -0.172902 1.278671 1.629366 6 6 0 0.472603 2.073589 0.597693 7 1 0 1.581496 2.030090 -1.225364 8 1 0 -0.592780 -0.684339 2.360100 9 1 0 -0.787418 1.805570 2.358818 10 1 0 0.291698 3.146042 0.596982 11 6 0 1.154130 -2.074118 0.947066 12 1 0 1.855342 -2.639510 0.350184 13 6 0 2.434360 -0.474154 -1.176980 14 1 0 2.919537 0.112256 -1.943882 15 1 0 2.746187 -1.508563 -1.176204 16 1 0 0.689651 -2.664913 1.723320 17 16 0 -1.641684 -0.153483 -0.508737 18 8 0 -1.883451 -1.544013 -0.600713 19 8 0 -0.957698 0.777738 -1.331638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476949 0.000000 3 C 2.527419 1.487770 0.000000 4 C 2.822864 2.524058 1.475789 0.000000 5 C 2.431874 2.874611 2.472774 1.352208 0.000000 6 C 1.351112 2.475423 2.881680 2.438546 1.453588 7 H 1.090795 2.191640 3.497769 3.907970 3.433952 8 H 3.912334 3.496380 2.189281 1.090924 2.136276 9 H 3.391131 3.962878 3.471986 2.137299 1.089658 10 H 2.135603 3.473781 3.968072 3.396002 2.183745 11 C 3.782901 2.489420 1.343286 2.443408 3.669842 12 H 4.225511 2.775536 2.140438 3.453864 4.593715 13 C 2.442964 1.342860 2.488362 3.780005 4.212575 14 H 2.700250 2.135806 3.487860 4.659579 4.867422 15 H 3.454189 2.140817 2.775395 4.224564 4.915382 16 H 4.663963 3.489516 2.137583 2.704358 4.037905 17 S 3.271109 3.185798 2.880165 2.660614 2.963085 18 O 4.314458 3.773789 3.164309 3.235898 3.983312 19 O 2.455911 2.788836 3.174384 3.208836 3.103930 6 7 8 9 10 6 C 0.000000 7 H 2.134262 0.000000 8 H 3.441988 4.995113 0.000000 9 H 2.181983 4.302154 2.497505 0.000000 10 H 1.087604 2.495971 4.308445 2.462808 0.000000 11 C 4.217821 4.663327 2.641940 4.562306 5.302492 12 H 4.917980 4.935839 3.722332 5.547750 5.998208 13 C 3.672731 2.645932 4.660331 5.298949 4.565497 14 H 4.036573 2.446366 5.612058 5.926387 4.750303 15 H 4.598664 3.725719 4.932899 5.997185 5.552842 16 H 4.875197 5.615441 2.443930 4.750875 5.932470 17 S 3.264084 3.958590 3.100361 3.576385 3.980885 18 O 4.480425 5.016997 3.342348 4.602154 5.306822 19 O 2.728975 2.833229 3.987451 3.834697 3.299914 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 C 2.951346 2.712243 0.000000 14 H 4.031683 3.737308 1.080468 0.000000 15 H 2.713443 2.098216 1.080388 1.801786 0.000000 16 H 1.080440 1.801383 4.031770 5.112086 3.738145 17 S 3.691176 4.375759 4.142887 4.789049 4.640600 18 O 3.450149 4.010348 4.485551 5.255095 4.665404 19 O 4.217273 4.734903 3.619007 3.981289 4.355468 16 17 18 19 16 H 0.000000 17 S 4.089558 0.000000 18 O 3.643954 1.414385 0.000000 19 O 4.888596 1.418512 2.604189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537073 1.0159247 0.8826859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1530826864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000204 0.000031 0.000093 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360356271801E-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=7.93D-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 6 0.003477559 0.001017100 0.002480485 2 6 0.001818508 0.000594563 0.001318586 3 6 0.001584594 0.000542669 0.001240591 4 6 0.002598189 0.000642167 0.002217529 5 6 0.000245046 0.000277069 0.000419494 6 6 0.000659088 0.000358612 0.000547250 7 1 0.000499523 0.000109153 0.000390225 8 1 0.000327433 0.000065613 0.000256739 9 1 -0.000059825 0.000011239 -0.000041698 10 1 -0.000013441 0.000010895 0.000006464 11 6 -0.000186511 -0.000028007 -0.000578013 12 1 -0.000132444 -0.000017114 -0.000139950 13 6 -0.000476445 -0.000369494 -0.000330234 14 1 -0.000036306 -0.000057353 -0.000044060 15 1 -0.000220679 -0.000048768 -0.000141187 16 1 -0.000040812 -0.000026746 -0.000085090 17 16 -0.003833486 -0.001752308 -0.004532048 18 8 -0.001423336 -0.000943496 0.000537387 19 8 -0.004786654 -0.000385792 -0.003522471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786654 RMS 0.001455920 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005256128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66074 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210882 1.475563 -0.360682 2 6 0 1.541492 0.037218 -0.314567 3 6 0 0.885172 -0.773048 0.746582 4 6 0 -0.050788 -0.066088 1.641772 5 6 0 -0.171607 1.279997 1.631517 6 6 0 0.475972 2.075411 0.600473 7 1 0 1.610571 2.037573 -1.205853 8 1 0 -0.575001 -0.681076 2.374651 9 1 0 -0.790917 1.806681 2.356979 10 1 0 0.291197 3.147306 0.597739 11 6 0 1.153301 -2.074421 0.944490 12 1 0 1.848669 -2.641184 0.342045 13 6 0 2.432331 -0.475801 -1.178733 14 1 0 2.917475 0.109295 -1.946625 15 1 0 2.734695 -1.512996 -1.184420 16 1 0 0.687166 -2.666637 1.718666 17 16 0 -1.648620 -0.156599 -0.516917 18 8 0 -1.888613 -1.547466 -0.598782 19 8 0 -0.975007 0.776284 -1.344361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476572 0.000000 3 C 2.527522 1.487724 0.000000 4 C 2.824592 2.524538 1.475526 0.000000 5 C 2.432772 2.875144 2.472829 1.351536 0.000000 6 C 1.350455 2.475250 2.881407 2.438810 1.454336 7 H 1.090835 2.191023 3.498256 3.910814 3.435221 8 H 3.914398 3.496767 2.188874 1.090927 2.135600 9 H 3.391536 3.963369 3.472413 2.136955 1.089604 10 H 2.135209 3.473930 3.967888 3.396007 2.183970 11 C 3.782747 2.488963 1.343367 2.443243 3.671445 12 H 4.224713 2.774767 2.140540 3.453745 4.595642 13 C 2.443146 1.342968 2.487749 3.780078 4.214359 14 H 2.700808 2.135916 3.487427 4.660251 4.869915 15 H 3.454278 2.140921 2.774352 4.223722 4.917002 16 H 4.664310 3.489232 2.137717 2.704320 4.039927 17 S 3.296227 3.202394 2.897679 2.687228 2.976768 18 O 4.336157 3.789145 3.178618 3.254560 3.989598 19 O 2.496944 2.817706 3.198866 3.237401 3.123304 6 7 8 9 10 6 C 0.000000 7 H 2.133438 0.000000 8 H 3.442451 4.998778 0.000000 9 H 2.182324 4.302816 2.497172 0.000000 10 H 1.087709 2.495035 4.308622 2.462351 0.000000 11 C 4.218795 4.662785 2.640795 4.564873 5.303763 12 H 4.919080 4.933908 3.721248 5.550755 5.999810 13 C 3.674451 2.644442 4.659691 5.300972 4.568065 14 H 4.039091 2.444381 5.612085 5.929106 4.754013 15 H 4.600472 3.724333 4.930838 5.999309 5.555646 16 H 4.876677 5.615610 2.442506 4.754235 5.934240 17 S 3.277853 3.988904 3.128721 3.584606 3.990131 18 O 4.489400 5.046318 3.364150 4.603451 5.312638 19 O 2.752354 2.880147 4.014344 3.846495 3.316139 11 12 13 14 15 11 C 0.000000 12 H 1.080601 0.000000 13 C 2.949505 2.709669 0.000000 14 H 4.029823 3.734366 1.080444 0.000000 15 H 2.710768 2.094742 1.080385 1.801719 0.000000 16 H 1.080439 1.801340 4.029923 5.110228 3.735127 17 S 3.696554 4.375159 4.146571 4.792076 4.636683 18 O 3.451465 4.006077 4.489473 5.259279 4.660380 19 O 4.230255 4.743016 3.633883 3.994874 4.362142 16 17 18 19 16 H 0.000000 17 S 4.093167 0.000000 18 O 3.641119 1.413792 0.000000 19 O 4.898843 1.417283 2.605835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504744 1.0081247 0.8774436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6752309787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000210 0.000042 0.000102 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442519848627E-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=7.90D-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 6 0.003127220 0.000899991 0.002258552 2 6 0.001690756 0.000531547 0.001215216 3 6 0.001474146 0.000480490 0.001146804 4 6 0.002317371 0.000586447 0.001948739 5 6 0.000306430 0.000252973 0.000402344 6 6 0.000706690 0.000325988 0.000559281 7 1 0.000442467 0.000093325 0.000357297 8 1 0.000290612 0.000061676 0.000224998 9 1 -0.000044212 0.000009175 -0.000033512 10 1 0.000004150 0.000011492 0.000014414 11 6 -0.000153581 -0.000002245 -0.000481883 12 1 -0.000116155 -0.000012013 -0.000119209 13 6 -0.000419856 -0.000275162 -0.000280109 14 1 -0.000036578 -0.000045681 -0.000040155 15 1 -0.000196162 -0.000034544 -0.000124826 16 1 -0.000039641 -0.000021449 -0.000076245 17 16 -0.003584609 -0.001620499 -0.004179202 18 8 -0.001322720 -0.000862166 0.000492528 19 8 -0.004446326 -0.000379345 -0.003285031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446326 RMS 0.001339784 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005463087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96584 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227164 1.480041 -0.348872 2 6 0 1.550035 0.040125 -0.307925 3 6 0 0.892809 -0.770259 0.752507 4 6 0 -0.038751 -0.063127 1.651754 5 6 0 -0.169854 1.281335 1.633780 6 6 0 0.479905 2.077231 0.603602 7 1 0 1.638866 2.044761 -1.186477 8 1 0 -0.557846 -0.677757 2.388563 9 1 0 -0.793719 1.807735 2.355459 10 1 0 0.291783 3.148634 0.599072 11 6 0 1.152593 -2.074615 0.942191 12 1 0 1.842364 -2.642663 0.334501 13 6 0 2.430438 -0.477119 -1.180369 14 1 0 2.915306 0.106786 -1.949311 15 1 0 2.723638 -1.516885 -1.192390 16 1 0 0.684593 -2.668181 1.714204 17 16 0 -1.655724 -0.159746 -0.525146 18 8 0 -1.893850 -1.550921 -0.596860 19 8 0 -0.992602 0.774722 -1.357363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476238 0.000000 3 C 2.527584 1.487677 0.000000 4 C 2.826025 2.524924 1.475292 0.000000 5 C 2.433527 2.875558 2.472839 1.350959 0.000000 6 C 1.349904 2.475047 2.881122 2.439008 1.454959 7 H 1.090865 2.190504 3.498656 3.913201 3.436297 8 H 3.916108 3.497079 2.188524 1.090924 2.135011 9 H 3.391867 3.963741 3.472735 2.136657 1.089553 10 H 2.134886 3.473998 3.967681 3.395998 2.184156 11 C 3.782589 2.488549 1.343433 2.443125 3.672813 12 H 4.223998 2.774080 2.140627 3.453659 4.597272 13 C 2.443303 1.343060 2.487216 3.780106 4.215817 14 H 2.701306 2.136015 3.487051 4.660793 4.871993 15 H 3.454348 2.141005 2.773447 4.222956 4.918289 16 H 4.664591 3.488971 2.137831 2.704335 4.041685 17 S 3.321298 3.219321 2.915501 2.713454 2.990901 18 O 4.357633 3.804636 3.193070 3.272795 3.996198 19 O 2.538088 2.847096 3.223863 3.265977 3.143328 6 7 8 9 10 6 C 0.000000 7 H 2.132751 0.000000 8 H 3.442814 5.001854 0.000000 9 H 2.182602 4.303366 2.496878 0.000000 10 H 1.087802 2.494263 4.308760 2.461955 0.000000 11 C 4.219594 4.662289 2.639849 4.567066 5.304814 12 H 4.919971 4.932213 3.720355 5.553310 6.001118 13 C 3.675845 2.643199 4.659117 5.302624 4.570157 14 H 4.041188 2.442737 5.612080 5.931369 4.757096 15 H 4.601912 3.723182 4.929046 6.001011 5.557906 16 H 4.877937 5.615728 2.441352 4.757146 5.935752 17 S 3.292272 4.018897 3.156480 3.593316 4.000254 18 O 4.498813 5.075102 3.385273 4.605111 5.319122 19 O 2.776724 2.926914 4.041121 3.858979 3.333578 11 12 13 14 15 11 C 0.000000 12 H 1.080626 0.000000 13 C 2.947905 2.707442 0.000000 14 H 4.028207 3.731819 1.080423 0.000000 15 H 2.708447 2.091749 1.080382 1.801659 0.000000 16 H 1.080439 1.801296 4.028310 5.108607 3.732489 17 S 3.702221 4.374985 4.150514 4.795165 4.633126 18 O 3.453078 4.002328 4.493663 5.263563 4.655857 19 O 4.243646 4.751627 3.649060 4.008527 4.369110 16 17 18 19 16 H 0.000000 17 S 4.096830 0.000000 18 O 3.638358 1.413228 0.000000 19 O 4.909285 1.416173 2.607533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473897 1.0002103 0.8721158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1968629061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000220 0.000054 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517627816862E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 6 0.002809563 0.000794209 0.002047813 2 6 0.001557020 0.000472457 0.001108165 3 6 0.001355504 0.000422329 0.001046230 4 6 0.002055051 0.000529005 0.001702946 5 6 0.000364406 0.000231933 0.000392219 6 6 0.000753114 0.000298418 0.000572926 7 1 0.000390399 0.000079426 0.000324576 8 1 0.000254830 0.000056701 0.000195146 9 1 -0.000029637 0.000007884 -0.000025477 10 1 0.000020170 0.000012364 0.000022417 11 6 -0.000114769 0.000021836 -0.000386783 12 1 -0.000099784 -0.000007723 -0.000099384 13 6 -0.000356410 -0.000190761 -0.000228273 14 1 -0.000034058 -0.000034664 -0.000034637 15 1 -0.000172470 -0.000022213 -0.000109396 16 1 -0.000036531 -0.000016013 -0.000066206 17 16 -0.003355882 -0.001490162 -0.003839662 18 8 -0.001223174 -0.000784654 0.000444083 19 8 -0.004137342 -0.000380371 -0.003066701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137342 RMS 0.001231578 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005614221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27094 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243171 1.484358 -0.337172 2 6 0 1.558604 0.042963 -0.301298 3 6 0 0.900459 -0.767553 0.758396 4 6 0 -0.027091 -0.060216 1.661279 5 6 0 -0.167590 1.282684 1.636203 6 6 0 0.484475 2.079064 0.607122 7 1 0 1.666312 2.051640 -1.167339 8 1 0 -0.541464 -0.674432 2.401723 9 1 0 -0.795740 1.808759 2.354323 10 1 0 0.293556 3.150049 0.601076 11 6 0 1.152065 -2.074681 0.940222 12 1 0 1.836535 -2.643935 0.327650 13 6 0 2.428749 -0.478095 -1.181844 14 1 0 2.913187 0.104773 -1.951816 15 1 0 2.713110 -1.520220 -1.200060 16 1 0 0.682055 -2.669492 1.710053 17 16 0 -1.663019 -0.162911 -0.533408 18 8 0 -1.899146 -1.554373 -0.594975 19 8 0 -1.010535 0.773015 -1.370675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475942 0.000000 3 C 2.527612 1.487630 0.000000 4 C 2.827204 2.525230 1.475083 0.000000 5 C 2.434159 2.875860 2.472801 1.350463 0.000000 6 C 1.349439 2.474811 2.880824 2.439152 1.455478 7 H 1.090887 2.190071 3.498976 3.915179 3.437200 8 H 3.917505 3.497323 2.188227 1.090917 2.134504 9 H 3.392129 3.964000 3.472960 2.136398 1.089505 10 H 2.134621 3.473991 3.967453 3.395975 2.184307 11 C 3.782432 2.488184 1.343485 2.443031 3.673932 12 H 4.223372 2.773489 2.140699 3.453588 4.598605 13 C 2.443417 1.343136 2.486763 3.780095 4.216955 14 H 2.701718 2.136100 3.486729 4.661214 4.873658 15 H 3.454386 2.141074 2.772682 4.222271 4.919258 16 H 4.664810 3.488736 2.137925 2.704364 4.043148 17 S 3.346333 3.236528 2.933558 2.739243 3.005539 18 O 4.378870 3.820179 3.207567 3.290559 4.003166 19 O 2.579405 2.876982 3.249337 3.294568 3.164117 6 7 8 9 10 6 C 0.000000 7 H 2.132183 0.000000 8 H 3.443092 5.004394 0.000000 9 H 2.182825 4.303812 2.496626 0.000000 10 H 1.087886 2.493643 4.308857 2.461604 0.000000 11 C 4.220216 4.661844 2.639076 4.568887 5.305644 12 H 4.920660 4.930760 3.719624 5.555426 6.002150 13 C 3.676909 2.642173 4.658613 5.303914 4.571793 14 H 4.042849 2.441391 5.612048 5.933173 4.759562 15 H 4.602995 3.722236 4.927520 6.002313 5.559654 16 H 4.878962 5.615802 2.440424 4.759589 5.936987 17 S 3.307414 4.048525 3.183478 3.602588 4.011352 18 O 4.508719 5.103276 3.405554 4.607224 5.326356 19 O 2.802231 2.973507 4.067692 3.872275 3.352424 11 12 13 14 15 11 C 0.000000 12 H 1.080646 0.000000 13 C 2.946553 2.705579 0.000000 14 H 4.026843 3.729685 1.080404 0.000000 15 H 2.706492 2.089262 1.080379 1.801603 0.000000 16 H 1.080439 1.801254 4.026938 5.107229 3.730250 17 S 3.708253 4.375360 4.154801 4.798458 4.630034 18 O 3.455060 3.999212 4.498162 5.268049 4.651903 19 O 4.257518 4.760848 3.664643 4.022421 4.376480 16 17 18 19 16 H 0.000000 17 S 4.100662 0.000000 18 O 3.635828 1.412696 0.000000 19 O 4.920021 1.415171 2.609228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444541 0.9921702 0.8666949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7174443363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000236 0.000067 0.000131 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586206821026E-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=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-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=1.38D-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=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-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 6 0.002520644 0.000698434 0.001848743 2 6 0.001421970 0.000418071 0.001001564 3 6 0.001234200 0.000369539 0.000943794 4 6 0.001812353 0.000471894 0.001479666 5 6 0.000417431 0.000215008 0.000388016 6 6 0.000795211 0.000275984 0.000587610 7 1 0.000343225 0.000067331 0.000292532 8 1 0.000220725 0.000051009 0.000167506 9 1 -0.000016234 0.000007310 -0.000017577 10 1 0.000034531 0.000013498 0.000030260 11 6 -0.000071530 0.000043004 -0.000296367 12 1 -0.000083623 -0.000004187 -0.000080978 13 6 -0.000289132 -0.000118311 -0.000176766 14 1 -0.000029533 -0.000024816 -0.000028287 15 1 -0.000149883 -0.000011908 -0.000094891 16 1 -0.000031958 -0.000010899 -0.000055740 17 16 -0.003146410 -0.001363573 -0.003519124 18 8 -0.001127020 -0.000711856 0.000394327 19 8 -0.003854967 -0.000385531 -0.002864289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854967 RMS 0.001131575 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005686014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57603 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258886 1.488514 -0.325620 2 6 0 1.567142 0.045719 -0.294741 3 6 0 0.908056 -0.764940 0.764193 4 6 0 -0.015855 -0.057373 1.670321 5 6 0 -0.164772 1.284054 1.638834 6 6 0 0.489739 2.080923 0.611072 7 1 0 1.692833 2.058196 -1.148552 8 1 0 -0.525995 -0.671155 2.414030 9 1 0 -0.796900 1.809785 2.353639 10 1 0 0.296601 3.151581 0.603845 11 6 0 1.151779 -2.074608 0.938626 12 1 0 1.831293 -2.644987 0.321573 13 6 0 2.427329 -0.478732 -1.183116 14 1 0 2.911265 0.103271 -1.954035 15 1 0 2.703208 -1.523008 -1.207363 16 1 0 0.679680 -2.670537 1.706311 17 16 0 -1.670523 -0.166082 -0.541691 18 8 0 -1.904489 -1.557812 -0.593153 19 8 0 -1.028839 0.771135 -1.384316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475680 0.000000 3 C 2.527614 1.487584 0.000000 4 C 2.828164 2.525465 1.474900 0.000000 5 C 2.434684 2.876058 2.472718 1.350035 0.000000 6 C 1.349048 2.474540 2.880517 2.439251 1.455912 7 H 1.090900 2.189715 3.499223 3.916795 3.437951 8 H 3.918629 3.497510 2.187981 1.090906 2.134070 9 H 3.392330 3.964156 3.473100 2.136173 1.089461 10 H 2.134406 3.473918 3.967206 3.395937 2.184427 11 C 3.782278 2.487872 1.343524 2.442945 3.674807 12 H 4.222835 2.772998 2.140760 3.453523 4.599654 13 C 2.443483 1.343198 2.486386 3.780051 4.217795 14 H 2.702034 2.136174 3.486460 4.661523 4.874932 15 H 3.454388 2.141128 2.772052 4.221664 4.919933 16 H 4.664968 3.488531 2.137999 2.704383 4.044310 17 S 3.371322 3.253970 2.951785 2.764551 3.020740 18 O 4.399843 3.835699 3.222024 3.307804 4.010559 19 O 2.620907 2.907322 3.275237 3.323157 3.185770 6 7 8 9 10 6 C 0.000000 7 H 2.131719 0.000000 8 H 3.443299 5.006450 0.000000 9 H 2.183001 4.304162 2.496417 0.000000 10 H 1.087962 2.493160 4.308914 2.461288 0.000000 11 C 4.220666 4.661449 2.638451 4.570352 5.306265 12 H 4.921159 4.929540 3.719032 5.557129 6.002929 13 C 3.677662 2.641340 4.658177 5.304865 4.573007 14 H 4.044091 2.440310 5.611995 5.934537 4.761451 15 H 4.603746 3.721470 4.926246 6.003249 5.560936 16 H 4.879754 5.615837 2.439682 4.761575 5.937949 17 S 3.323346 4.077726 3.209569 3.612506 4.023520 18 O 4.519168 5.130761 3.424844 4.609886 5.334415 19 O 2.828992 3.019869 4.093957 3.886501 3.372847 11 12 13 14 15 11 C 0.000000 12 H 1.080660 0.000000 13 C 2.945443 2.704072 0.000000 14 H 4.025722 3.727956 1.080388 0.000000 15 H 2.704896 2.087275 1.080375 1.801552 0.000000 16 H 1.080440 1.801213 4.025801 5.106087 3.728403 17 S 3.714727 4.376404 4.159515 4.802088 4.627515 18 O 3.457484 3.996841 4.503012 5.272825 4.648584 19 O 4.271932 4.770776 3.680726 4.036712 4.384357 16 17 18 19 16 H 0.000000 17 S 4.104785 0.000000 18 O 3.633678 1.412198 0.000000 19 O 4.931138 1.414267 2.610881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416651 0.9839994 0.8611747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2366024853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000256 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648793751702E-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 6 0.002257415 0.000611798 0.001661659 2 6 0.001289162 0.000368838 0.000898522 3 6 0.001114495 0.000322751 0.000843321 4 6 0.001590080 0.000416733 0.001278565 5 6 0.000464171 0.000202318 0.000388284 6 6 0.000830272 0.000258214 0.000602055 7 1 0.000300743 0.000056867 0.000261528 8 1 0.000188820 0.000044923 0.000142306 9 1 -0.000004132 0.000007343 -0.000009895 10 1 0.000047084 0.000014783 0.000037678 11 6 -0.000025733 0.000060523 -0.000213231 12 1 -0.000067985 -0.000001335 -0.000064321 13 6 -0.000220970 -0.000058523 -0.000127366 14 1 -0.000023752 -0.000016415 -0.000021726 15 1 -0.000128614 -0.000003641 -0.000081330 16 1 -0.000026403 -0.000006402 -0.000045451 17 16 -0.002954459 -0.001242440 -0.003221262 18 8 -0.001035921 -0.000644148 0.000345053 19 8 -0.003594274 -0.000392186 -0.002674389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594274 RMS 0.001039703 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005665103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.88111 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274278 1.492506 -0.314261 2 6 0 1.575592 0.048387 -0.288301 3 6 0 0.915545 -0.762431 0.769850 4 6 0 -0.005082 -0.054617 1.678860 5 6 0 -0.161363 1.285457 1.641718 6 6 0 0.495736 2.082827 0.615487 7 1 0 1.718344 2.064411 -1.130229 8 1 0 -0.511558 -0.667973 2.425398 9 1 0 -0.797130 1.810845 2.353478 10 1 0 0.300982 3.153256 0.607454 11 6 0 1.151795 -2.074388 0.937431 12 1 0 1.826743 -2.645806 0.316323 13 6 0 2.426236 -0.479041 -1.184145 14 1 0 2.909669 0.102268 -1.955885 15 1 0 2.694021 -1.525266 -1.214231 16 1 0 0.677588 -2.671301 1.703053 17 16 0 -1.678255 -0.169246 -0.549988 18 8 0 -1.909868 -1.561234 -0.591416 19 8 0 -1.047523 0.769062 -1.398283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475448 0.000000 3 C 2.527593 1.487539 0.000000 4 C 2.828936 2.525641 1.474738 0.000000 5 C 2.435115 2.876166 2.472596 1.349667 0.000000 6 C 1.348716 2.474241 2.880201 2.439313 1.456272 7 H 1.090905 2.189424 3.499403 3.918093 3.438569 8 H 3.919517 3.497646 2.187781 1.090891 2.133701 9 H 3.392477 3.964223 3.473165 2.135976 1.089419 10 H 2.134233 3.473790 3.966946 3.395884 2.184521 11 C 3.782125 2.487608 1.343551 2.442859 3.675455 12 H 4.222379 2.772602 2.140811 3.453455 4.600442 13 C 2.443503 1.343247 2.486080 3.779979 4.218368 14 H 2.702258 2.136235 3.486240 4.661733 4.875851 15 H 3.454355 2.141171 2.771547 4.221130 4.920348 16 H 4.665071 3.488352 2.138054 2.704378 4.045187 17 S 3.396239 3.271600 2.970124 2.789338 3.036560 18 O 4.420513 3.851129 3.236370 3.324494 4.018434 19 O 2.662562 2.938055 3.301501 3.351706 3.208356 6 7 8 9 10 6 C 0.000000 7 H 2.131345 0.000000 8 H 3.443446 5.008080 0.000000 9 H 2.183138 4.304430 2.496249 0.000000 10 H 1.088031 2.492797 4.308936 2.460999 0.000000 11 C 4.220960 4.661100 2.637953 4.571491 5.306696 12 H 4.921488 4.928530 3.718558 5.558457 6.003484 13 C 3.678134 2.640676 4.657803 5.305510 4.573851 14 H 4.044952 2.439461 5.611925 5.935503 4.762823 15 H 4.604200 3.720858 4.925199 6.003858 5.561810 16 H 4.880328 5.615837 2.439093 4.763137 5.938655 17 S 3.340120 4.106433 3.234630 3.623155 4.036839 18 O 4.530202 5.157475 3.443016 4.613188 5.343366 19 O 2.857078 3.065910 4.119813 3.901758 3.394970 11 12 13 14 15 11 C 0.000000 12 H 1.080670 0.000000 13 C 2.944557 2.702900 0.000000 14 H 4.024826 3.726603 1.080375 0.000000 15 H 2.703635 2.085756 1.080370 1.801505 0.000000 16 H 1.080442 1.801173 4.024883 5.105163 3.726921 17 S 3.721715 4.378225 4.164730 4.806174 4.625668 18 O 3.460417 3.995316 4.508244 5.277968 4.645965 19 O 4.286930 4.781486 3.697380 4.051531 4.392832 16 17 18 19 16 H 0.000000 17 S 4.109314 0.000000 18 O 3.632047 1.411733 0.000000 19 O 4.942710 1.413453 2.612461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390180 0.9756991 0.8555514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7541994334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000280 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705917686491E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=2.00D-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 6 0.002017537 0.000533738 0.001486910 2 6 0.001161310 0.000324846 0.000801222 3 6 0.000999609 0.000282037 0.000747686 4 6 0.001388824 0.000364830 0.001099382 5 6 0.000503516 0.000193263 0.000391393 6 6 0.000856146 0.000244236 0.000614549 7 1 0.000262720 0.000047919 0.000231872 8 1 0.000159572 0.000038768 0.000119690 9 1 0.000006566 0.000007834 -0.000002563 10 1 0.000057678 0.000016050 0.000044376 11 6 0.000020511 0.000074105 -0.000139042 12 1 -0.000053188 0.000000907 -0.000049603 13 6 -0.000154624 -0.000011099 -0.000081523 14 1 -0.000017364 -0.000009547 -0.000015391 15 1 -0.000108852 0.000002683 -0.000068787 16 1 -0.000020310 -0.000002671 -0.000035754 17 16 -0.002778033 -0.001128064 -0.002948007 18 8 -0.000950955 -0.000581527 0.000297556 19 8 -0.003350664 -0.000398309 -0.002493967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350664 RMS 0.000955634 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005548540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18619 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289309 1.496332 -0.303141 2 6 0 1.583907 0.050958 -0.282019 3 6 0 0.922881 -0.760027 0.775331 4 6 0 0.005197 -0.051958 1.686885 5 6 0 -0.157341 1.286908 1.644896 6 6 0 0.502482 2.084789 0.620387 7 1 0 1.742767 2.070274 -1.112485 8 1 0 -0.498238 -0.664927 2.435769 9 1 0 -0.796376 1.811970 2.353903 10 1 0 0.306728 3.155095 0.611955 11 6 0 1.152169 -2.074021 0.936656 12 1 0 1.822976 -2.646385 0.311935 13 6 0 2.425519 -0.479047 -1.184903 14 1 0 2.908503 0.101731 -1.957307 15 1 0 2.685628 -1.527025 -1.220596 16 1 0 0.675890 -2.671783 1.700330 17 16 0 -1.686227 -0.172394 -0.558294 18 8 0 -1.915277 -1.564630 -0.589786 19 8 0 -1.066572 0.766783 -1.412552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475242 0.000000 3 C 2.527554 1.487495 0.000000 4 C 2.829549 2.525767 1.474597 0.000000 5 C 2.435468 2.876199 2.472442 1.349350 0.000000 6 C 1.348436 2.473920 2.879882 2.439344 1.456571 7 H 1.090904 2.189188 3.499523 3.919118 3.439073 8 H 3.920204 3.497741 2.187620 1.090874 2.133390 9 H 3.392579 3.964214 3.473170 2.135804 1.089379 10 H 2.134095 3.473621 3.966676 3.395818 2.184593 11 C 3.781974 2.487389 1.343569 2.442770 3.675904 12 H 4.221993 2.772291 2.140853 3.453384 4.601004 13 C 2.443481 1.343285 2.485837 3.779884 4.218711 14 H 2.702400 2.136287 3.486062 4.661860 4.876465 15 H 3.454290 2.141202 2.771153 4.220661 4.920543 16 H 4.665122 3.488198 2.138093 2.704347 4.045811 17 S 3.421047 3.289375 2.988530 2.813582 3.053047 18 O 4.440836 3.866411 3.250550 3.340602 4.026836 19 O 2.704295 2.969099 3.328048 3.380168 3.231906 6 7 8 9 10 6 C 0.000000 7 H 2.131047 0.000000 8 H 3.443544 5.009345 0.000000 9 H 2.183241 4.304627 2.496119 0.000000 10 H 1.088093 2.492537 4.308925 2.460733 0.000000 11 C 4.221116 4.660790 2.637561 4.572346 5.306963 12 H 4.921671 4.927705 3.718182 5.559457 6.003848 13 C 3.678368 2.640157 4.657485 5.305894 4.574381 14 H 4.045486 2.438816 5.611842 5.936125 4.763756 15 H 4.604405 3.720381 4.924350 6.004189 5.562343 16 H 4.880710 5.615805 2.438630 4.764322 5.939137 17 S 3.357768 4.134572 3.258577 3.634615 4.051362 18 O 4.541843 5.183341 3.459978 4.617214 5.353250 19 O 2.886505 3.111513 4.145163 3.918112 3.418862 11 12 13 14 15 11 C 0.000000 12 H 1.080675 0.000000 13 C 2.943871 2.702024 0.000000 14 H 4.024131 3.725583 1.080364 0.000000 15 H 2.702673 2.084655 1.080365 1.801461 0.000000 16 H 1.080444 1.801137 4.024160 5.104435 3.725766 17 S 3.729283 4.380917 4.170506 4.810813 4.624585 18 O 3.463919 3.994726 4.513886 5.283534 4.644100 19 O 4.302530 4.793022 3.714649 4.066974 4.401978 16 17 18 19 16 H 0.000000 17 S 4.114356 0.000000 18 O 3.631056 1.411303 0.000000 19 O 4.954790 1.412721 2.613949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365059 0.9672775 0.8498248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2703586133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000307 0.000106 0.000195 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758085189176E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=5.61D-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 6 0.001799243 0.000463863 0.001324881 2 6 0.001040429 0.000286005 0.000711111 3 6 0.000891893 0.000247083 0.000658916 4 6 0.001208954 0.000317219 0.000941779 5 6 0.000534701 0.000186806 0.000395735 6 6 0.000871369 0.000232936 0.000623327 7 1 0.000228888 0.000040347 0.000203872 8 1 0.000133339 0.000032854 0.000099719 9 1 0.000015793 0.000008613 0.000004256 10 1 0.000066173 0.000017113 0.000050084 11 6 0.000065079 0.000083821 -0.000074675 12 1 -0.000039562 0.000002616 -0.000036883 13 6 -0.000092393 0.000024940 -0.000040388 14 1 -0.000010922 -0.000004160 -0.000009600 15 1 -0.000090744 0.000007246 -0.000057333 16 1 -0.000014079 0.000000268 -0.000026930 17 16 -0.002615207 -0.001021306 -0.002699845 18 8 -0.000872730 -0.000523837 0.000252683 19 8 -0.003120225 -0.000402425 -0.002320711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120225 RMS 0.000878866 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005345908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.49127 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303940 1.499989 -0.292305 2 6 0 1.592045 0.053431 -0.275929 3 6 0 0.930031 -0.757730 0.780609 4 6 0 0.014969 -0.049406 1.694398 5 6 0 -0.152698 1.288421 1.648400 6 6 0 0.509966 2.086819 0.625778 7 1 0 1.766034 2.075773 -1.095424 8 1 0 -0.486079 -0.662050 2.445121 9 1 0 -0.794607 1.813189 2.354966 10 1 0 0.313824 3.157112 0.617370 11 6 0 1.152943 -2.073509 0.936307 12 1 0 1.820057 -2.646721 0.308413 13 6 0 2.425212 -0.478779 -1.185367 14 1 0 2.907845 0.101617 -1.958265 15 1 0 2.678090 -1.528324 -1.226404 16 1 0 0.674677 -2.671996 1.698174 17 16 0 -1.694447 -0.175514 -0.566610 18 8 0 -1.920713 -1.567991 -0.588280 19 8 0 -1.085946 0.764295 -1.427082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475060 0.000000 3 C 2.527499 1.487453 0.000000 4 C 2.830029 2.525853 1.474474 0.000000 5 C 2.435753 2.876172 2.472265 1.349076 0.000000 6 C 1.348200 2.473588 2.879564 2.439350 1.456819 7 H 1.090897 2.188998 3.499592 3.919913 3.439480 8 H 3.920724 3.497802 2.187492 1.090855 2.133129 9 H 3.392645 3.964147 3.473126 2.135655 1.089342 10 H 2.133986 3.473423 3.966403 3.395742 2.184645 11 C 3.781822 2.487208 1.343580 2.442680 3.676186 12 H 4.221664 2.772051 2.140888 3.453309 4.601376 13 C 2.443427 1.343314 2.485647 3.779773 4.218868 14 H 2.702476 2.136330 3.485923 4.661919 4.876829 15 H 3.454201 2.141225 2.770853 4.220249 4.920559 16 H 4.665130 3.488065 2.138117 2.704295 4.046223 17 S 3.445705 3.307256 3.006969 2.837282 3.070239 18 O 4.460772 3.881500 3.264525 3.356127 4.035803 19 O 2.746001 3.000352 3.354791 3.408484 3.256417 6 7 8 9 10 6 C 0.000000 7 H 2.130813 0.000000 8 H 3.443602 5.010303 0.000000 9 H 2.183318 4.304768 2.496021 0.000000 10 H 1.088150 2.492363 4.308888 2.460486 0.000000 11 C 4.221159 4.660510 2.637258 4.572960 5.307094 12 H 4.921734 4.927030 3.717889 5.560184 6.004055 13 C 3.678411 2.639762 4.657214 5.306064 4.574661 14 H 4.045755 2.438344 5.611747 5.936463 4.764336 15 H 4.604411 3.720015 4.923666 6.004294 5.562604 16 H 4.880931 5.615742 2.438271 4.765192 5.939432 17 S 3.376297 4.162075 3.281371 3.646952 4.067107 18 O 4.554094 5.208292 3.475691 4.622033 5.364079 19 O 2.917232 3.156542 4.169923 3.935600 3.444520 11 12 13 14 15 11 C 0.000000 12 H 1.080677 0.000000 13 C 2.943354 2.701400 0.000000 14 H 4.023606 3.724845 1.080354 0.000000 15 H 2.701966 2.083914 1.080359 1.801420 0.000000 16 H 1.080447 1.801102 4.023603 5.103872 3.724890 17 S 3.737483 4.384549 4.176892 4.816077 4.624338 18 O 3.468037 3.995131 4.519951 5.289558 4.643034 19 O 4.318723 4.805395 3.732545 4.083095 4.411840 16 17 18 19 16 H 0.000000 17 S 4.120003 0.000000 18 O 3.630806 1.410907 0.000000 19 O 4.967405 1.412065 2.615336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341209 0.9587482 0.8439984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7854426782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000336 0.000118 0.000219 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805768746505E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001601118 0.000401861 0.001175949 2 6 0.000928023 0.000251994 0.000628993 3 6 0.000792977 0.000217325 0.000578324 4 6 0.001050517 0.000274644 0.000805207 5 6 0.000557299 0.000181749 0.000399837 6 6 0.000875188 0.000223161 0.000626819 7 1 0.000198956 0.000034011 0.000177813 8 1 0.000110386 0.000027443 0.000082395 9 1 0.000023524 0.000009500 0.000010410 10 1 0.000072511 0.000017803 0.000054571 11 6 0.000106057 0.000090025 -0.000020371 12 1 -0.000027386 0.000003876 -0.000026141 13 6 -0.000036128 0.000051032 -0.000004679 14 1 -0.000004853 -0.000000114 -0.000004538 15 1 -0.000074424 0.000010285 -0.000047048 16 1 -0.000008049 0.000002459 -0.000019129 17 16 -0.002464340 -0.000922704 -0.002476076 18 8 -0.000801414 -0.000470782 0.000210874 19 8 -0.002899961 -0.000403568 -0.002153210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899961 RMS 0.000808787 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005079484 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79634 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318135 1.503476 -0.281794 2 6 0 1.599976 0.055804 -0.270052 3 6 0 0.936975 -0.755537 0.785673 4 6 0 0.024242 -0.046962 1.701422 5 6 0 -0.147439 1.290004 1.652254 6 6 0 0.518150 2.088923 0.631649 7 1 0 1.788095 2.080907 -1.079131 8 1 0 -0.475072 -0.659359 2.453471 9 1 0 -0.791814 1.814521 2.356703 10 1 0 0.322210 3.159309 0.623681 11 6 0 1.154147 -2.072861 0.936378 12 1 0 1.818019 -2.646819 0.305738 13 6 0 2.425337 -0.478271 -1.185526 14 1 0 2.907741 0.101870 -1.958748 15 1 0 2.671444 -1.529208 -1.231613 16 1 0 0.674019 -2.671958 1.696596 17 16 0 -1.702923 -0.178599 -0.574942 18 8 0 -1.926175 -1.571310 -0.586917 19 8 0 -1.105583 0.761600 -1.441817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474899 0.000000 3 C 2.527432 1.487414 0.000000 4 C 2.830399 2.525906 1.474366 0.000000 5 C 2.435984 2.876102 2.472075 1.348840 0.000000 6 C 1.347999 2.473254 2.879252 2.439337 1.457023 7 H 1.090888 2.188845 3.499617 3.920520 3.439809 8 H 3.921112 3.497836 2.187391 1.090836 2.132910 9 H 3.392684 3.964037 3.473046 2.135524 1.089306 10 H 2.133901 3.473210 3.966131 3.395656 2.184681 11 C 3.781669 2.487056 1.343583 2.442589 3.676338 12 H 4.221377 2.771867 2.140916 3.453234 4.601598 13 C 2.443348 1.343336 2.485503 3.779650 4.218882 14 H 2.702503 2.136368 3.485816 4.661926 4.876999 15 H 3.454095 2.141240 2.770631 4.219885 4.920442 16 H 4.665100 3.487948 2.138129 2.704226 4.046468 17 S 3.470174 3.325213 3.025425 2.860465 3.088159 18 O 4.480285 3.896363 3.278280 3.371091 4.045356 19 O 2.787551 3.031704 3.381636 3.436601 3.281848 6 7 8 9 10 6 C 0.000000 7 H 2.130632 0.000000 8 H 3.443629 5.011014 0.000000 9 H 2.183373 4.304864 2.495951 0.000000 10 H 1.088201 2.492256 4.308829 2.460258 0.000000 11 C 4.221113 4.660253 2.637027 4.573382 5.307118 12 H 4.921700 4.926474 3.717663 5.560687 6.004136 13 C 3.678311 2.639468 4.656981 5.306067 4.574753 14 H 4.045822 2.438016 5.611646 5.936582 4.764645 15 H 4.604269 3.719743 4.923114 6.004224 5.562662 16 H 4.881024 5.615652 2.437996 4.765806 5.939578 17 S 3.395686 4.188888 3.303034 3.660217 4.084053 18 O 4.566939 5.232281 3.490174 4.627691 5.375829 19 O 2.949162 3.200857 4.194036 3.954220 3.471870 11 12 13 14 15 11 C 0.000000 12 H 1.080676 0.000000 13 C 2.942978 2.700982 0.000000 14 H 4.023220 3.724336 1.080346 0.000000 15 H 2.701469 2.083468 1.080352 1.801382 0.000000 16 H 1.080450 1.801070 4.023184 5.103447 3.724244 17 S 3.746353 4.389162 4.183915 4.822012 4.624981 18 O 3.472803 3.996566 4.526447 5.296054 4.642791 19 O 4.335476 4.818580 3.751048 4.099905 4.422433 16 17 18 19 16 H 0.000000 17 S 4.126328 0.000000 18 O 3.631372 1.410542 0.000000 19 O 4.980556 1.411475 2.616619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318538 0.9501289 0.8380790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2999894487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000366 0.000128 0.000243 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849398829479E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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 6 0.001421929 0.000347406 0.001040342 2 6 0.000825098 0.000222404 0.000555218 3 6 0.000703878 0.000192073 0.000506661 4 6 0.000913162 0.000237512 0.000688809 5 6 0.000571296 0.000176984 0.000402502 6 6 0.000867585 0.000213863 0.000623902 7 1 0.000172611 0.000028748 0.000153939 8 1 0.000090828 0.000022723 0.000067650 9 1 0.000029774 0.000010341 0.000015762 10 1 0.000076707 0.000018014 0.000057690 11 6 0.000141895 0.000093216 0.000024090 12 1 -0.000016876 0.000004768 -0.000017280 13 6 0.000012854 0.000068785 0.000025217 14 1 0.000000542 0.000002788 -0.000000296 15 1 -0.000059960 0.000012085 -0.000037970 16 1 -0.000002487 0.000004008 -0.000012413 17 16 -0.002324081 -0.000832475 -0.002275146 18 8 -0.000736867 -0.000422041 0.000172273 19 8 -0.002687888 -0.000401203 -0.001990950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687888 RMS 0.000744747 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004778962 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.10141 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331867 1.506794 -0.271637 2 6 0 1.607681 0.058079 -0.264399 3 6 0 0.943710 -0.753442 0.790524 4 6 0 0.033047 -0.044625 1.707993 5 6 0 -0.141585 1.291664 1.656468 6 6 0 0.526975 2.091098 0.637970 7 1 0 1.808929 2.085681 -1.063667 8 1 0 -0.465157 -0.656859 2.460881 9 1 0 -0.788014 1.815981 2.359131 10 1 0 0.331782 3.161674 0.630838 11 6 0 1.155792 -2.072086 0.936853 12 1 0 1.816860 -2.646691 0.303866 13 6 0 2.425897 -0.477559 -1.185382 14 1 0 2.908205 0.102432 -1.958765 15 1 0 2.665705 -1.529727 -1.236204 16 1 0 0.673959 -2.671694 1.695591 17 16 0 -1.711659 -0.181642 -0.583298 18 8 0 -1.931667 -1.574579 -0.585711 19 8 0 -1.125407 0.758708 -1.456692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474755 0.000000 3 C 2.527354 1.487376 0.000000 4 C 2.830683 2.525936 1.474272 0.000000 5 C 2.436171 2.876003 2.471878 1.348636 0.000000 6 C 1.347830 2.472926 2.878949 2.439309 1.457191 7 H 1.090876 2.188721 3.499606 3.920976 3.440073 8 H 3.921396 3.497849 2.187311 1.090816 2.132727 9 H 3.392702 3.963897 3.472942 2.135409 1.089272 10 H 2.133836 3.472991 3.965865 3.395564 2.184704 11 C 3.781512 2.486929 1.343582 2.442501 3.676391 12 H 4.221121 2.771725 2.140939 3.453159 4.601704 13 C 2.443255 1.343352 2.485396 3.779521 4.218795 14 H 2.702495 2.136400 3.485736 4.661896 4.877028 15 H 3.453980 2.141249 2.770471 4.219563 4.920231 16 H 4.665039 3.487845 2.138131 2.704148 4.046585 17 S 3.494424 3.343230 3.043900 2.883190 3.106817 18 O 4.499350 3.910985 3.291820 3.385548 4.055503 19 O 2.828812 3.063040 3.408492 3.464474 3.308128 6 7 8 9 10 6 C 0.000000 7 H 2.130493 0.000000 8 H 3.443632 5.011530 0.000000 9 H 2.183411 4.304927 2.495902 0.000000 10 H 1.088248 2.492202 4.308755 2.460047 0.000000 11 C 4.221000 4.660010 2.636855 4.573655 5.307060 12 H 4.921593 4.926008 3.717492 5.561018 6.004121 13 C 3.678113 2.639254 4.656778 5.305952 4.574712 14 H 4.045749 2.437803 5.611539 5.936541 4.764763 15 H 4.604027 3.719544 4.922665 6.004029 5.562579 16 H 4.881020 5.615539 2.437788 4.766222 5.939610 17 S 3.415893 4.214979 3.323646 3.674439 4.102139 18 O 4.580339 5.255283 3.503510 4.634212 5.388440 19 O 2.982152 3.244325 4.217480 3.973935 3.500775 11 12 13 14 15 11 C 0.000000 12 H 1.080673 0.000000 13 C 2.942714 2.700725 0.000000 14 H 4.022945 3.724005 1.080339 0.000000 15 H 2.701141 2.083257 1.080346 1.801345 0.000000 16 H 1.080452 1.801041 4.022875 5.103132 3.723783 17 S 3.755917 4.394767 4.191592 4.828639 4.626547 18 O 3.478234 3.999028 4.533367 5.303018 4.643380 19 O 4.352736 4.832518 3.770109 4.117378 4.433743 16 17 18 19 16 H 0.000000 17 S 4.133385 0.000000 18 O 3.632807 1.410207 0.000000 19 O 4.994223 1.410945 2.617803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296951 0.9414389 0.8320758 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8146215426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889360167980E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 6 0.001260524 0.000300061 0.000918050 2 6 0.000732203 0.000196743 0.000489763 3 6 0.000625056 0.000170622 0.000444156 4 6 0.000796081 0.000205888 0.000591375 5 6 0.000577036 0.000171647 0.000402858 6 6 0.000849209 0.000204264 0.000614036 7 1 0.000149527 0.000024399 0.000132414 8 1 0.000074641 0.000018795 0.000055378 9 1 0.000034616 0.000011013 0.000020233 10 1 0.000078857 0.000017711 0.000059386 11 6 0.000171539 0.000093968 0.000059304 12 1 -0.000008143 0.000005364 -0.000010162 13 6 0.000053817 0.000079854 0.000049316 14 1 0.000005066 0.000004750 0.000003102 15 1 -0.000047385 0.000012924 -0.000030102 16 1 0.000002427 0.000005029 -0.000006778 17 16 -0.002193337 -0.000750506 -0.002094926 18 8 -0.000678719 -0.000377336 0.000136805 19 8 -0.002483016 -0.000395190 -0.001834207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483016 RMS 0.000686113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004472958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40649 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345117 1.509950 -0.261852 2 6 0 1.615156 0.060262 -0.258972 3 6 0 0.950246 -0.751434 0.795174 4 6 0 0.041437 -0.042386 1.714168 5 6 0 -0.135168 1.293403 1.661044 6 6 0 0.536361 2.093337 0.644696 7 1 0 1.828535 2.090108 -1.049066 8 1 0 -0.456222 -0.654544 2.467451 9 1 0 -0.783246 1.817571 2.362247 10 1 0 0.342401 3.164188 0.638758 11 6 0 1.157875 -2.071198 0.937706 12 1 0 1.816542 -2.646356 0.302729 13 6 0 2.426882 -0.476677 -1.184943 14 1 0 2.909225 0.103248 -1.958345 15 1 0 2.660861 -1.529928 -1.240173 16 1 0 0.674516 -2.671231 1.695140 17 16 0 -1.720661 -0.184638 -0.591690 18 8 0 -1.937195 -1.577790 -0.584679 19 8 0 -1.145333 0.755632 -1.471638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474626 0.000000 3 C 2.527268 1.487340 0.000000 4 C 2.830898 2.525947 1.474189 0.000000 5 C 2.436323 2.875887 2.471682 1.348459 0.000000 6 C 1.347686 2.472612 2.878657 2.439269 1.457330 7 H 1.090863 2.188619 3.499568 3.921316 3.440286 8 H 3.921601 3.497847 2.187247 1.090796 2.132572 9 H 3.392707 3.963742 3.472823 2.135309 1.089240 10 H 2.133786 3.472777 3.965607 3.395468 2.184715 11 C 3.781351 2.486818 1.343578 2.442418 3.676372 12 H 4.220885 2.771614 2.140957 3.453088 4.601726 13 C 2.443153 1.343364 2.485319 3.779392 4.218640 14 H 2.702467 2.136430 3.485678 4.661842 4.876963 15 H 3.453860 2.141252 2.770360 4.219277 4.919963 16 H 4.664954 3.487752 2.138127 2.704067 4.046612 17 S 3.518439 3.361302 3.062416 2.905548 3.126212 18 O 4.517956 3.925365 3.305173 3.399581 4.066242 19 O 2.869655 3.094253 3.435278 3.492080 3.335166 6 7 8 9 10 6 C 0.000000 7 H 2.130388 0.000000 8 H 3.443618 5.011898 0.000000 9 H 2.183436 4.304966 2.495869 0.000000 10 H 1.088291 2.492186 4.308669 2.459853 0.000000 11 C 4.220840 4.659776 2.636728 4.573815 5.306942 12 H 4.921432 4.925605 3.717363 5.561218 6.004034 13 C 3.677856 2.639104 4.656598 5.305757 4.574587 14 H 4.045585 2.437681 5.611430 5.936393 4.764754 15 H 4.603725 3.719402 4.922294 6.003753 5.562406 16 H 4.880946 5.615405 2.437634 4.766491 5.939559 17 S 3.436855 4.240336 3.343346 3.689625 4.121269 18 O 4.594238 5.277296 3.515845 4.641599 5.401825 19 O 3.016028 3.286835 4.240271 3.994683 3.531043 11 12 13 14 15 11 C 0.000000 12 H 1.080668 0.000000 13 C 2.942535 2.700590 0.000000 14 H 4.022754 3.723806 1.080333 0.000000 15 H 2.700944 2.083227 1.080340 1.801310 0.000000 16 H 1.080454 1.801014 4.022652 5.102902 3.723467 17 S 3.766183 4.401346 4.199923 4.835955 4.629046 18 O 3.484332 4.002482 4.540697 5.310426 4.644790 19 O 4.370432 4.847124 3.789658 4.135448 4.445726 16 17 18 19 16 H 0.000000 17 S 4.141209 0.000000 18 O 3.635137 1.409897 0.000000 19 O 5.008366 1.410467 2.618893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276347 0.9326974 0.8259993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3299528756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925992284164E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-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 6 0.001115724 0.000259277 0.000808749 2 6 0.000649443 0.000174508 0.000432318 3 6 0.000556468 0.000152303 0.000390643 4 6 0.000698039 0.000179501 0.000511391 5 6 0.000575210 0.000165242 0.000400429 6 6 0.000821256 0.000193893 0.000597300 7 1 0.000129373 0.000020819 0.000113298 8 1 0.000061653 0.000015664 0.000045426 9 1 0.000038151 0.000011442 0.000023786 10 1 0.000079131 0.000016937 0.000059699 11 6 0.000194493 0.000092814 0.000086095 12 1 -0.000001199 0.000005722 -0.000004619 13 6 0.000086550 0.000085755 0.000067930 14 1 0.000008626 0.000005972 0.000005683 15 1 -0.000036647 0.000013068 -0.000023394 16 1 0.000006581 0.000005639 -0.000002171 17 16 -0.002071189 -0.000676444 -0.001933098 18 8 -0.000626445 -0.000336379 0.000104298 19 8 -0.002285216 -0.000385733 -0.001683763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285216 RMS 0.000632315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004184406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71157 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357881 1.512949 -0.252449 2 6 0 1.622404 0.062359 -0.253759 3 6 0 0.956608 -0.749504 0.799650 4 6 0 0.049486 -0.040234 1.720021 5 6 0 -0.128226 1.295215 1.665976 6 6 0 0.546218 2.095628 0.651773 7 1 0 1.846939 2.094207 -1.035338 8 1 0 -0.448110 -0.652393 2.473316 9 1 0 -0.777564 1.819288 2.366035 10 1 0 0.353900 3.166822 0.647332 11 6 0 1.160380 -2.070211 0.938910 12 1 0 1.816997 -2.645838 0.302247 13 6 0 2.428270 -0.475658 -1.184226 14 1 0 2.910760 0.104265 -1.957529 15 1 0 2.656880 -1.529859 -1.243537 16 1 0 0.675685 -2.670596 1.695213 17 16 0 -1.729933 -0.187582 -0.600133 18 8 0 -1.942767 -1.580937 -0.583837 19 8 0 -1.165276 0.752388 -1.486595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474512 0.000000 3 C 2.527178 1.487306 0.000000 4 C 2.831062 2.525947 1.474116 0.000000 5 C 2.436447 2.875765 2.471490 1.348305 0.000000 6 C 1.347564 2.472316 2.878379 2.439222 1.457444 7 H 1.090850 2.188535 3.499509 3.921566 3.440460 8 H 3.921747 3.497834 2.187195 1.090776 2.132440 9 H 3.392702 3.963581 3.472695 2.135221 1.089209 10 H 2.133748 3.472572 3.965358 3.395369 2.184718 11 C 3.781187 2.486721 1.343571 2.442341 3.676306 12 H 4.220662 2.771523 2.140972 3.453021 4.601690 13 C 2.443051 1.343373 2.485266 3.779267 4.218449 14 H 2.702429 2.136457 3.485638 4.661775 4.876842 15 H 3.453742 2.141252 2.770287 4.219024 4.919667 16 H 4.664850 3.487666 2.138117 2.703987 4.046577 17 S 3.542215 3.379440 3.081015 2.927655 3.146332 18 O 4.536103 3.939520 3.318387 3.413298 4.077557 19 O 2.909964 3.125249 3.461934 3.519415 3.362862 6 7 8 9 10 6 C 0.000000 7 H 2.130310 0.000000 8 H 3.443592 5.012157 0.000000 9 H 2.183451 4.304990 2.495848 0.000000 10 H 1.088330 2.492197 4.308577 2.459674 0.000000 11 C 4.220647 4.659549 2.636637 4.573896 5.306782 12 H 4.921234 4.925247 3.717267 5.561324 6.003894 13 C 3.677570 2.639000 4.656438 5.305517 4.574415 14 H 4.045373 2.437627 5.611321 5.936182 4.764671 15 H 4.603395 3.719302 4.921982 6.003433 5.562186 16 H 4.880821 5.615255 2.437520 4.766655 5.939448 17 S 3.458494 4.264971 3.362322 3.705765 4.141323 18 O 4.608569 5.298340 3.527376 4.649836 5.415872 19 O 3.050593 3.328295 4.262468 4.016386 3.562447 11 12 13 14 15 11 C 0.000000 12 H 1.080662 0.000000 13 C 2.942423 2.700544 0.000000 14 H 4.022628 3.723704 1.080326 0.000000 15 H 2.700845 2.083329 1.080334 1.801277 0.000000 16 H 1.080456 1.800988 4.022496 5.102738 3.723260 17 S 3.777150 4.408858 4.208896 4.843938 4.632473 18 O 3.491085 4.006868 4.548415 5.318238 4.646995 19 O 4.388487 4.862288 3.809606 4.154023 4.458318 16 17 18 19 16 H 0.000000 17 S 4.149816 0.000000 18 O 3.638368 1.409611 0.000000 19 O 5.022933 1.410034 2.619899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256625 0.9239219 0.8198605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8465139373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959593612777E-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 6 0.000986316 0.000224372 0.000711796 2 6 0.000576529 0.000155221 0.000382404 3 6 0.000497675 0.000136549 0.000345617 4 6 0.000617385 0.000157820 0.000447045 5 6 0.000566814 0.000157628 0.000395123 6 6 0.000785246 0.000182581 0.000574329 7 1 0.000111817 0.000017872 0.000096547 8 1 0.000051573 0.000013259 0.000037613 9 1 0.000040519 0.000011596 0.000026449 10 1 0.000077767 0.000015792 0.000058751 11 6 0.000210763 0.000090219 0.000105461 12 1 0.000004038 0.000005891 -0.000000471 13 6 0.000111314 0.000087821 0.000081586 14 1 0.000011225 0.000006642 0.000007524 15 1 -0.000027648 0.000012733 -0.000017765 16 1 0.000009945 0.000005937 0.000001495 17 16 -0.001956838 -0.000609778 -0.001787389 18 8 -0.000579452 -0.000298909 0.000074558 19 8 -0.002094988 -0.000373246 -0.001540673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094988 RMS 0.000582876 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003926735 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01666 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370159 1.515801 -0.243425 2 6 0 1.629441 0.064379 -0.248744 3 6 0 0.962833 -0.747641 0.803987 4 6 0 0.057283 -0.038154 1.725635 5 6 0 -0.120802 1.297094 1.671252 6 6 0 0.556446 2.097954 0.659136 7 1 0 1.864180 2.098002 -1.022471 8 1 0 -0.440635 -0.650379 2.478636 9 1 0 -0.771035 1.821123 2.370468 10 1 0 0.366093 3.169540 0.656436 11 6 0 1.163279 -2.069142 0.940429 12 1 0 1.818133 -2.645166 0.302323 13 6 0 2.430029 -0.474529 -1.183253 14 1 0 2.912752 0.105436 -1.956369 15 1 0 2.653713 -1.529562 -1.246323 16 1 0 0.677447 -2.669816 1.695772 17 16 0 -1.739484 -0.190473 -0.608643 18 8 0 -1.948395 -1.584015 -0.583202 19 8 0 -1.185151 0.748991 -1.501508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474409 0.000000 3 C 2.527084 1.487274 0.000000 4 C 2.831187 2.525939 1.474051 0.000000 5 C 2.436552 2.875643 2.471306 1.348169 0.000000 6 C 1.347460 2.472042 2.878114 2.439168 1.457539 7 H 1.090838 2.188465 3.499436 3.921750 3.440603 8 H 3.921852 3.497813 2.187151 1.090757 2.132325 9 H 3.392693 3.963421 3.472564 2.135142 1.089179 10 H 2.133718 3.472380 3.965120 3.395270 2.184714 11 C 3.781021 2.486634 1.343562 2.442271 3.676209 12 H 4.220446 2.771446 2.140983 3.452959 4.601614 13 C 2.442951 1.343379 2.485231 3.779150 4.218244 14 H 2.702388 2.136483 3.485612 4.661704 4.876693 15 H 3.453629 2.141248 2.770243 4.218801 4.919366 16 H 4.664731 3.487586 2.138103 2.703911 4.046502 17 S 3.565758 3.397665 3.099754 2.949649 3.167161 18 O 4.553801 3.953476 3.331525 3.426829 4.089431 19 O 2.949641 3.155953 3.488416 3.546504 3.391115 6 7 8 9 10 6 C 0.000000 7 H 2.130251 0.000000 8 H 3.443556 5.012336 0.000000 9 H 2.183460 4.305003 2.495833 0.000000 10 H 1.088365 2.492225 4.308480 2.459511 0.000000 11 C 4.220433 4.659326 2.636572 4.573919 5.306594 12 H 4.921012 4.924920 3.717196 5.561362 6.003718 13 C 3.677278 2.638929 4.656293 5.305257 4.574224 14 H 4.045143 2.437620 5.611215 5.935940 4.764553 15 H 4.603062 3.719233 4.921714 6.003096 5.561947 16 H 4.880664 5.615092 2.437439 4.766743 5.939296 17 S 3.480726 4.288912 3.380800 3.722836 4.162159 18 O 4.623259 5.318452 3.538342 4.658895 5.430455 19 O 3.085651 3.368639 4.284166 4.038954 3.594738 11 12 13 14 15 11 C 0.000000 12 H 1.080656 0.000000 13 C 2.942357 2.700559 0.000000 14 H 4.022547 3.723666 1.080319 0.000000 15 H 2.700818 2.083523 1.080328 1.801246 0.000000 16 H 1.080456 1.800965 4.022389 5.102622 3.723134 17 S 3.788806 4.417241 4.218495 4.852549 4.636806 18 O 3.498473 4.012098 4.556491 5.326404 4.649956 19 O 4.406818 4.877891 3.829858 4.172994 4.471443 16 17 18 19 16 H 0.000000 17 S 4.159209 0.000000 18 O 3.642489 1.409344 0.000000 19 O 5.037867 1.409640 2.620828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237684 0.9151272 0.8136700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3647122482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000477 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990427922602E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 0.000870966 0.000194615 0.000626283 2 6 0.000512827 0.000138439 0.000339367 3 6 0.000447894 0.000122891 0.000308325 4 6 0.000552193 0.000140139 0.000396377 5 6 0.000553010 0.000148938 0.000387175 6 6 0.000742981 0.000170415 0.000546160 7 1 0.000096553 0.000015440 0.000082031 8 1 0.000044031 0.000011458 0.000031722 9 1 0.000041885 0.000011489 0.000028300 10 1 0.000075030 0.000014408 0.000056729 11 6 0.000220772 0.000086554 0.000118482 12 1 0.000007736 0.000005903 0.000002478 13 6 0.000128789 0.000087160 0.000090986 14 1 0.000012918 0.000006906 0.000008709 15 1 -0.000020231 0.000012100 -0.000013102 16 1 0.000012535 0.000006006 0.000004322 17 16 -0.001849545 -0.000549865 -0.001655718 18 8 -0.000537137 -0.000264713 0.000047424 19 8 -0.001913206 -0.000358283 -0.001406050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913206 RMS 0.000537408 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003704714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.32176 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381958 1.518514 -0.234772 2 6 0 1.636286 0.066329 -0.243902 3 6 0 0.968963 -0.745832 0.808225 4 6 0 0.064928 -0.036133 1.731103 5 6 0 -0.112938 1.299029 1.676857 6 6 0 0.566944 2.100297 0.666719 7 1 0 1.880306 2.101516 -1.010439 8 1 0 -0.433589 -0.648469 2.483586 9 1 0 -0.763726 1.823060 2.375510 10 1 0 0.378793 3.172308 0.665937 11 6 0 1.166536 -2.068006 0.942227 12 1 0 1.819842 -2.644372 0.302856 13 6 0 2.432120 -0.473315 -1.182047 14 1 0 2.915130 0.106721 -1.954922 15 1 0 2.651303 -1.529076 -1.248564 16 1 0 0.679765 -2.668916 1.696777 17 16 0 -1.749319 -0.193306 -0.617235 18 8 0 -1.954088 -1.587018 -0.582789 19 8 0 -1.204883 0.745456 -1.516334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474316 0.000000 3 C 2.526989 1.487245 0.000000 4 C 2.831282 2.525928 1.473994 0.000000 5 C 2.436640 2.875527 2.471132 1.348049 0.000000 6 C 1.347370 2.471791 2.877863 2.439111 1.457618 7 H 1.090826 2.188404 3.499354 3.921886 3.440723 8 H 3.921925 3.497787 2.187114 1.090737 2.132224 9 H 3.392681 3.963267 3.472435 2.135070 1.089151 10 H 2.133694 3.472204 3.964892 3.395170 2.184704 11 C 3.780854 2.486554 1.343553 2.442207 3.676093 12 H 4.220237 2.771377 2.140991 3.452901 4.601514 13 C 2.442857 1.343385 2.485212 3.779043 4.218040 14 H 2.702349 2.136507 3.485598 4.661635 4.876538 15 H 3.453522 2.141242 2.770220 4.218605 4.919075 16 H 4.664604 3.487511 2.138086 2.703840 4.046402 17 S 3.589082 3.416008 3.118698 2.971681 3.188678 18 O 4.571066 3.967264 3.344658 3.440315 4.101841 19 O 2.988607 3.186305 3.514701 3.573395 3.419833 6 7 8 9 10 6 C 0.000000 7 H 2.130207 0.000000 8 H 3.443514 5.012459 0.000000 9 H 2.183463 4.305009 2.495822 0.000000 10 H 1.088397 2.492263 4.308381 2.459362 0.000000 11 C 4.220209 4.659107 2.636526 4.573905 5.306389 12 H 4.920776 4.924616 3.717144 5.561354 6.003516 13 C 3.676996 2.638882 4.656161 5.304996 4.574031 14 H 4.044914 2.437645 5.611113 5.935693 4.764423 15 H 4.602739 3.719184 4.921480 6.002762 5.561710 16 H 4.880486 5.614921 2.437382 4.766780 5.939117 17 S 3.503460 4.312192 3.399031 3.740808 4.183628 18 O 4.638229 5.337672 3.549007 4.668739 5.445441 19 O 3.121008 3.407818 4.305495 4.062303 3.627664 11 12 13 14 15 11 C 0.000000 12 H 1.080648 0.000000 13 C 2.942326 2.700613 0.000000 14 H 4.022498 3.723671 1.080313 0.000000 15 H 2.700841 2.083775 1.080323 1.801215 0.000000 16 H 1.080456 1.800942 4.022318 5.102541 3.723067 17 S 3.801136 4.426421 4.228694 4.861740 4.642018 18 O 3.506468 4.018073 4.564894 5.334864 4.653626 19 O 4.425350 4.893807 3.850317 4.192237 4.485015 16 17 18 19 16 H 0.000000 17 S 4.169381 0.000000 18 O 3.647479 1.409095 0.000000 19 O 5.053110 1.409278 2.621688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219417 0.9063258 0.8074374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8848235410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000498 0.000156 0.000343 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101873152589E-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=4.27D-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 6 0.000768329 0.000169287 0.000551138 2 6 0.000457455 0.000123745 0.000302482 3 6 0.000406100 0.000110948 0.000277848 4 6 0.000500359 0.000125698 0.000357332 5 6 0.000535081 0.000139493 0.000377052 6 6 0.000696251 0.000157635 0.000514103 7 1 0.000083272 0.000013425 0.000069537 8 1 0.000038622 0.000010121 0.000027516 9 1 0.000042429 0.000011162 0.000029451 10 1 0.000071222 0.000012919 0.000053862 11 6 0.000225260 0.000082108 0.000126266 12 1 0.000010102 0.000005789 0.000004422 13 6 0.000139904 0.000084639 0.000096860 14 1 0.000013824 0.000006896 0.000009351 15 1 -0.000014204 0.000011289 -0.000009275 16 1 0.000014433 0.000005911 0.000006438 17 16 -0.001748578 -0.000496090 -0.001536361 18 8 -0.000498940 -0.000233502 0.000022788 19 8 -0.001740921 -0.000341473 -0.001280809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748578 RMS 0.000495609 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003517534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62685 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393286 1.521097 -0.226480 2 6 0 1.642963 0.068217 -0.239206 3 6 0 0.975046 -0.744069 0.812409 4 6 0 0.072525 -0.034153 1.736520 5 6 0 -0.104675 1.301009 1.682778 6 6 0 0.577614 2.102640 0.674457 7 1 0 1.895364 2.104773 -0.999214 8 1 0 -0.426757 -0.646632 2.488350 9 1 0 -0.755706 1.825083 2.381129 10 1 0 0.391808 3.175088 0.675700 11 6 0 1.170112 -2.066819 0.944270 12 1 0 1.822007 -2.643486 0.303744 13 6 0 2.434503 -0.472036 -1.180632 14 1 0 2.917814 0.108087 -1.953243 15 1 0 2.649590 -1.528431 -1.250296 16 1 0 0.682600 -2.667922 1.698186 17 16 0 -1.759444 -0.196080 -0.625924 18 8 0 -1.959856 -1.589941 -0.582616 19 8 0 -1.224402 0.741798 -1.531045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474233 0.000000 3 C 2.526894 1.487217 0.000000 4 C 2.831357 2.525915 1.473942 0.000000 5 C 2.436717 2.875419 2.470968 1.347941 0.000000 6 C 1.347294 2.471564 2.877626 2.439052 1.457683 7 H 1.090815 2.188351 3.499266 3.921987 3.440824 8 H 3.921977 3.497757 2.187081 1.090716 2.132132 9 H 3.392668 3.963123 3.472308 2.135005 1.089123 10 H 2.133675 3.472044 3.964675 3.395071 2.184691 11 C 3.780689 2.486480 1.343543 2.442148 3.675968 12 H 4.220035 2.771314 2.140997 3.452847 4.601399 13 C 2.442769 1.343389 2.485203 3.778950 4.217847 14 H 2.702314 2.136530 3.485592 4.661572 4.876388 15 H 3.453422 2.141235 2.770212 4.218435 4.918804 16 H 4.664471 3.487440 2.138068 2.703774 4.046288 17 S 3.612196 3.434498 3.137918 2.993906 3.210864 18 O 4.587914 3.980920 3.357863 3.453902 4.114766 19 O 3.026795 3.216262 3.540784 3.600153 3.448937 6 7 8 9 10 6 C 0.000000 7 H 2.130175 0.000000 8 H 3.443467 5.012542 0.000000 9 H 2.183463 4.305011 2.495812 0.000000 10 H 1.088425 2.492306 4.308282 2.459226 0.000000 11 C 4.219982 4.658895 2.636495 4.573865 5.306174 12 H 4.920534 4.924331 3.717104 5.561316 6.003301 13 C 3.676731 2.638849 4.656042 5.304747 4.573848 14 H 4.044699 2.437690 5.611017 5.935454 4.764299 15 H 4.602438 3.719149 4.921275 6.002445 5.561486 16 H 4.880297 5.614746 2.437343 4.766783 5.938922 17 S 3.526605 4.334846 3.417273 3.759649 4.205578 18 O 4.653401 5.356042 3.559643 4.679332 5.460694 19 O 3.156484 3.445792 4.326605 4.086354 3.660977 11 12 13 14 15 11 C 0.000000 12 H 1.080641 0.000000 13 C 2.942317 2.700689 0.000000 14 H 4.022470 3.723700 1.080305 0.000000 15 H 2.700896 2.084054 1.080318 1.801186 0.000000 16 H 1.080454 1.800920 4.022273 5.102484 3.723041 17 S 3.814116 4.436313 4.239463 4.871452 4.648073 18 O 3.515039 4.024684 4.573591 5.343556 4.657958 19 O 4.444009 4.909909 3.870888 4.211627 4.498952 16 17 18 19 16 H 0.000000 17 S 4.180319 0.000000 18 O 3.653311 1.408861 0.000000 19 O 5.068607 1.408946 2.622483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201718 0.8975282 0.8011723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4070161196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104471995652E-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=2.08D-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 6 0.000677017 0.000147669 0.000485178 2 6 0.000409385 0.000110799 0.000270982 3 6 0.000371156 0.000100417 0.000253178 4 6 0.000459718 0.000113765 0.000327895 5 6 0.000514318 0.000129678 0.000365386 6 6 0.000646810 0.000144569 0.000479542 7 1 0.000071698 0.000011751 0.000058827 8 1 0.000034936 0.000009113 0.000024733 9 1 0.000042338 0.000010664 0.000030041 10 1 0.000066631 0.000011444 0.000050381 11 6 0.000225147 0.000077127 0.000129883 12 1 0.000011373 0.000005570 0.000005556 13 6 0.000145753 0.000080933 0.000099969 14 1 0.000014077 0.000006704 0.000009558 15 1 -0.000009361 0.000010388 -0.000006156 16 1 0.000015729 0.000005699 0.000007962 17 16 -0.001653248 -0.000447796 -0.001427887 18 8 -0.000464352 -0.000205079 0.000000600 19 8 -0.001579124 -0.000323415 -0.001165628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653248 RMS 0.000457239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003360475 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93196 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404144 1.523558 -0.218538 2 6 0 1.649491 0.070049 -0.234628 3 6 0 0.981126 -0.742342 0.816584 4 6 0 0.080176 -0.032203 1.741980 5 6 0 -0.096045 1.303022 1.689004 6 6 0 0.588360 2.104964 0.682286 7 1 0 1.909389 2.107794 -0.988766 8 1 0 -0.419927 -0.644835 2.493108 9 1 0 -0.747032 1.827174 2.387297 10 1 0 0.404959 3.177847 0.685596 11 6 0 1.173967 -2.065599 0.946525 12 1 0 1.824510 -2.642540 0.304887 13 6 0 2.437138 -0.470709 -1.179031 14 1 0 2.920725 0.109507 -1.951388 15 1 0 2.648516 -1.527655 -1.251552 16 1 0 0.685909 -2.666854 1.699962 17 16 0 -1.769861 -0.198790 -0.634727 18 8 0 -1.965710 -1.592778 -0.582696 19 8 0 -1.243649 0.738033 -1.545622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474158 0.000000 3 C 2.526802 1.487192 0.000000 4 C 2.831415 2.525902 1.473895 0.000000 5 C 2.436785 2.875322 2.470815 1.347844 0.000000 6 C 1.347227 2.471358 2.877404 2.438992 1.457739 7 H 1.090805 2.188304 3.499177 3.922063 3.440912 8 H 3.922013 3.497727 2.187050 1.090695 2.132048 9 H 3.392656 3.962991 3.472187 2.134944 1.089097 10 H 2.133659 3.471899 3.964469 3.394975 2.184675 11 C 3.780529 2.486411 1.343532 2.442095 3.675841 12 H 4.219841 2.771254 2.141001 3.452796 4.601279 13 C 2.442688 1.343393 2.485203 3.778870 4.217672 14 H 2.702282 2.136553 3.485594 4.661520 4.876252 15 H 3.453330 2.141225 2.770216 4.218292 4.918559 16 H 4.664339 3.487372 2.138049 2.703713 4.046169 17 S 3.635107 3.453161 3.157480 3.016475 3.233701 18 O 4.604354 3.994474 3.371212 3.467732 4.128187 19 O 3.064149 3.245792 3.566672 3.626858 3.478363 6 7 8 9 10 6 C 0.000000 7 H 2.130150 0.000000 8 H 3.443416 5.012596 0.000000 9 H 2.183460 4.305010 2.495801 0.000000 10 H 1.088451 2.492350 4.308183 2.459103 0.000000 11 C 4.219757 4.658691 2.636473 4.573810 5.305957 12 H 4.920294 4.924065 3.717074 5.561259 6.003081 13 C 3.676489 2.638824 4.655937 5.304516 4.573680 14 H 4.044505 2.437743 5.610930 5.935234 4.764187 15 H 4.602163 3.719120 4.921097 6.002153 5.561281 16 H 4.880105 5.614572 2.437317 4.766763 5.938721 17 S 3.550072 4.356897 3.435786 3.779330 4.227857 18 O 4.668699 5.373595 3.570520 4.690640 5.476085 19 O 3.191917 3.482525 4.347664 4.111046 3.694447 11 12 13 14 15 11 C 0.000000 12 H 1.080633 0.000000 13 C 2.942323 2.700774 0.000000 14 H 4.022456 3.723739 1.080297 0.000000 15 H 2.700967 2.084337 1.080313 1.801158 0.000000 16 H 1.080451 1.800899 4.022245 5.102445 3.723041 17 S 3.827722 4.446830 4.250770 4.881623 4.654934 18 O 3.524152 4.031820 4.582546 5.352414 4.662906 19 O 4.462736 4.926080 3.891483 4.231040 4.513177 16 17 18 19 16 H 0.000000 17 S 4.192006 0.000000 18 O 3.659952 1.408640 0.000000 19 O 5.084315 1.408640 2.623219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184480 0.8887436 0.7948838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9313928669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859319654E-01 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=2.10D-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 6 0.000595661 0.000129129 0.000427223 2 6 0.000367553 0.000099324 0.000244083 3 6 0.000341888 0.000091050 0.000233318 4 6 0.000428190 0.000103712 0.000306160 5 6 0.000491912 0.000119854 0.000352848 6 6 0.000596264 0.000131545 0.000443817 7 1 0.000061570 0.000010350 0.000049649 8 1 0.000032583 0.000008319 0.000023099 9 1 0.000041797 0.000010056 0.000030210 10 1 0.000061543 0.000010070 0.000046521 11 6 0.000221413 0.000071799 0.000130322 12 1 0.000011779 0.000005281 0.000006070 13 6 0.000147452 0.000076522 0.000101008 14 1 0.000013825 0.000006403 0.000009441 15 1 -0.000005492 0.000009454 -0.000003617 16 1 0.000016531 0.000005406 0.000009008 17 16 -0.001562884 -0.000404364 -0.001329158 18 8 -0.000432943 -0.000179239 -0.000019169 19 8 -0.001428641 -0.000304671 -0.001060831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562884 RMS 0.000422096 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003229829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.23706 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414530 1.525902 -0.210939 2 6 0 1.655888 0.071831 -0.230144 3 6 0 0.987246 -0.740646 0.820793 4 6 0 0.087977 -0.030270 1.747573 5 6 0 -0.087078 1.305056 1.695528 6 6 0 0.599094 2.107253 0.690149 7 1 0 1.922403 2.110596 -0.979074 8 1 0 -0.412899 -0.643050 2.498034 9 1 0 -0.737750 1.829317 2.393991 10 1 0 0.418078 3.180556 0.695506 11 6 0 1.178060 -2.064359 0.948961 12 1 0 1.827239 -2.641565 0.306193 13 6 0 2.439986 -0.469348 -1.177260 14 1 0 2.923784 0.110959 -1.949405 15 1 0 2.648032 -1.526770 -1.252360 16 1 0 0.689651 -2.665734 1.702069 17 16 0 -1.780565 -0.201432 -0.643653 18 8 0 -1.971656 -1.595523 -0.583042 19 8 0 -1.262574 0.734173 -1.560057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.526714 1.487168 0.000000 4 C 2.831463 2.525892 1.473852 0.000000 5 C 2.436845 2.875236 2.470674 1.347756 0.000000 6 C 1.347169 2.471173 2.877197 2.438932 1.457785 7 H 1.090795 2.188262 3.499089 3.922120 3.440988 8 H 3.922038 3.497697 2.187022 1.090673 2.131969 9 H 3.392644 3.962871 3.472071 2.134887 1.089071 10 H 2.133645 3.471768 3.964275 3.394880 2.184657 11 C 3.780378 2.486346 1.343522 2.442044 3.675717 12 H 4.219660 2.771197 2.141002 3.452748 4.601160 13 C 2.442613 1.343396 2.485211 3.778807 4.217519 14 H 2.702254 2.136575 3.485601 4.661480 4.876135 15 H 3.453244 2.141215 2.770228 4.218174 4.918344 16 H 4.664210 3.487308 2.138030 2.703655 4.046050 17 S 3.657807 3.472013 3.177441 3.039525 3.257172 18 O 4.620390 4.007953 3.384769 3.481935 4.142085 19 O 3.100619 3.274872 3.592384 3.653598 3.508066 6 7 8 9 10 6 C 0.000000 7 H 2.130132 0.000000 8 H 3.443362 5.012632 0.000000 9 H 2.183455 4.305008 2.495787 0.000000 10 H 1.088473 2.492393 4.308084 2.458991 0.000000 11 C 4.219542 4.658499 2.636455 4.573746 5.305746 12 H 4.920064 4.923819 3.717048 5.561191 6.002865 13 C 3.676272 2.638803 4.655847 5.304310 4.573528 14 H 4.044332 2.437797 5.610855 5.935038 4.764089 15 H 4.601914 3.719094 4.920946 6.001893 5.561097 16 H 4.879916 5.614404 2.437299 4.766729 5.938520 17 S 3.573770 4.378350 3.454813 3.799828 4.250320 18 O 4.684050 5.390348 3.581893 4.702636 5.491489 19 O 3.227163 3.517976 4.368843 4.136336 3.727860 11 12 13 14 15 11 C 0.000000 12 H 1.080625 0.000000 13 C 2.942335 2.700855 0.000000 14 H 4.022448 3.723778 1.080289 0.000000 15 H 2.701042 2.084599 1.080308 1.801130 0.000000 16 H 1.080447 1.800878 4.022228 5.102415 3.723055 17 S 3.841924 4.457882 4.262578 4.892186 4.662566 18 O 3.533773 4.039374 4.591726 5.361377 4.668429 19 O 4.481478 4.942210 3.912026 4.250363 4.527625 16 17 18 19 16 H 0.000000 17 S 4.204422 0.000000 18 O 3.667375 1.408432 0.000000 19 O 5.100197 1.408356 2.623898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167593 0.8799813 0.7885813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4580382735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053906214E-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=2.12D-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 6 0.000522973 0.000113142 0.000376181 2 6 0.000330939 0.000089067 0.000221050 3 6 0.000317204 0.000082651 0.000217327 4 6 0.000403859 0.000095032 0.000290412 5 6 0.000468903 0.000110325 0.000340038 6 6 0.000545983 0.000118850 0.000408106 7 1 0.000052662 0.000009167 0.000041765 8 1 0.000031227 0.000007661 0.000022348 9 1 0.000040964 0.000009384 0.000030082 10 1 0.000056204 0.000008849 0.000042486 11 6 0.000214975 0.000066299 0.000128449 12 1 0.000011525 0.000004946 0.000006123 13 6 0.000146053 0.000071761 0.000100583 14 1 0.000013204 0.000006041 0.000009095 15 1 -0.000002399 0.000008517 -0.000001539 16 1 0.000016961 0.000005062 0.000009693 17 16 -0.001476855 -0.000365248 -0.001239265 18 8 -0.000404349 -0.000155781 -0.000036525 19 8 -0.001290032 -0.000285724 -0.000966409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476855 RMS 0.000389993 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003123914 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54216 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424431 1.528130 -0.203681 2 6 0 1.662165 0.073565 -0.225732 3 6 0 0.993439 -0.738978 0.825072 4 6 0 0.096016 -0.028346 1.753382 5 6 0 -0.077794 1.307100 1.702348 6 6 0 0.609734 2.109492 0.697994 7 1 0 1.934407 2.113192 -0.970128 8 1 0 -0.405491 -0.641255 2.503284 9 1 0 -0.727893 1.831496 2.401204 10 1 0 0.431013 3.183188 0.705325 11 6 0 1.182354 -2.063115 0.951551 12 1 0 1.830087 -2.640586 0.307577 13 6 0 2.443012 -0.467964 -1.175335 14 1 0 2.926921 0.112425 -1.947336 15 1 0 2.648098 -1.525795 -1.252737 16 1 0 0.693790 -2.664580 1.704478 17 16 0 -1.791547 -0.204001 -0.652714 18 8 0 -1.977698 -1.598169 -0.583663 19 8 0 -1.281136 0.730234 -1.574351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474030 0.000000 3 C 2.526631 1.487147 0.000000 4 C 2.831501 2.525885 1.473813 0.000000 5 C 2.436899 2.875162 2.470544 1.347676 0.000000 6 C 1.347119 2.471008 2.877005 2.438873 1.457825 7 H 1.090786 2.188223 3.499005 3.922164 3.441055 8 H 3.922054 3.497669 2.186996 1.090651 2.131893 9 H 3.392633 3.962763 3.471961 2.134833 1.089046 10 H 2.133632 3.471650 3.964094 3.394789 2.184638 11 C 3.780239 2.486285 1.343512 2.441997 3.675598 12 H 4.219495 2.771142 2.141003 3.452702 4.601045 13 C 2.442542 1.343400 2.485224 3.778761 4.217389 14 H 2.702227 2.136596 3.485611 4.661454 4.876039 15 H 3.453164 2.141204 2.770246 4.218083 4.918161 16 H 4.664089 3.487248 2.138011 2.703600 4.045934 17 S 3.680274 3.491057 3.197843 3.063175 3.281263 18 O 4.636013 4.021369 3.398588 3.496629 4.156449 19 O 3.136155 3.303485 3.617942 3.680462 3.538017 6 7 8 9 10 6 C 0.000000 7 H 2.130118 0.000000 8 H 3.443306 5.012653 0.000000 9 H 2.183450 4.305006 2.495768 0.000000 10 H 1.088493 2.492434 4.307987 2.458890 0.000000 11 C 4.219340 4.658323 2.636440 4.573679 5.305547 12 H 4.919850 4.923598 3.717024 5.561120 6.002662 13 C 3.676078 2.638780 4.655774 5.304129 4.573394 14 H 4.044181 2.437845 5.610795 5.934870 4.764006 15 H 4.601694 3.719066 4.920824 6.001667 5.560934 16 H 4.879737 5.614246 2.437284 4.766687 5.938328 17 S 3.597611 4.399189 3.474573 3.821128 4.272831 18 O 4.699383 5.406304 3.593989 4.715299 5.506791 19 O 3.262100 3.552095 4.390312 4.162199 3.761032 11 12 13 14 15 11 C 0.000000 12 H 1.080617 0.000000 13 C 2.942347 2.700923 0.000000 14 H 4.022442 3.723808 1.080281 0.000000 15 H 2.701111 2.084821 1.080304 1.801104 0.000000 16 H 1.080442 1.800856 4.022216 5.102390 3.723073 17 S 3.856690 4.469378 4.274845 4.903072 4.670933 18 O 3.543866 4.047242 4.601099 5.370384 4.674493 19 O 4.500196 4.958204 3.932451 4.269491 4.542244 16 17 18 19 16 H 0.000000 17 S 4.217547 0.000000 18 O 3.675550 1.408235 0.000000 19 O 5.116231 1.408094 2.624523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150951 0.8712510 0.7822748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9870611301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000553 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073478211E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 0.000457825 0.000099264 0.000331087 2 6 0.000298633 0.000079842 0.000201225 3 6 0.000296084 0.000075060 0.000204344 4 6 0.000385009 0.000087346 0.000279109 5 6 0.000446151 0.000101306 0.000327481 6 6 0.000497062 0.000106698 0.000373359 7 1 0.000044769 0.000008154 0.000034971 8 1 0.000030594 0.000007086 0.000022228 9 1 0.000039979 0.000008690 0.000029760 10 1 0.000050813 0.000007797 0.000038438 11 6 0.000206684 0.000060783 0.000125004 12 1 0.000010798 0.000004602 0.000005877 13 6 0.000142483 0.000066885 0.000099195 14 1 0.000012339 0.000005650 0.000008616 15 1 0.000000079 0.000007603 0.000000169 16 1 0.000017106 0.000004689 0.000010101 17 16 -0.001394562 -0.000329948 -0.001157363 18 8 -0.000378274 -0.000134508 -0.000051525 19 8 -0.001163574 -0.000266998 -0.000882077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394562 RMS 0.000360740 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003047418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84726 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433826 1.530245 -0.196766 2 6 0 1.668323 0.075251 -0.221375 3 6 0 0.999733 -0.737335 0.829453 4 6 0 0.104366 -0.026426 1.759478 5 6 0 -0.068208 1.309144 1.709467 6 6 0 0.620208 2.111666 0.705778 7 1 0 1.945387 2.115591 -0.961927 8 1 0 -0.397547 -0.639432 2.508996 9 1 0 -0.717482 1.833698 2.408935 10 1 0 0.443631 3.185720 0.714962 11 6 0 1.186814 -2.061881 0.954272 12 1 0 1.832961 -2.639628 0.308967 13 6 0 2.446185 -0.466569 -1.173266 14 1 0 2.930074 0.113892 -1.945215 15 1 0 2.648683 -1.524743 -1.252696 16 1 0 0.698291 -2.663410 1.707167 17 16 0 -1.802785 -0.206490 -0.661914 18 8 0 -1.983839 -1.600706 -0.584565 19 8 0 -1.299306 0.726229 -1.588515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473976 0.000000 3 C 2.526556 1.487128 0.000000 4 C 2.831534 2.525882 1.473777 0.000000 5 C 2.436949 2.875098 2.470425 1.347602 0.000000 6 C 1.347075 2.470860 2.876829 2.438815 1.457858 7 H 1.090777 2.188189 3.498927 3.922199 3.441115 8 H 3.922063 3.497645 2.186971 1.090628 2.131820 9 H 3.392623 3.962668 3.471858 2.134781 1.089022 10 H 2.133620 3.471545 3.963928 3.394702 2.184619 11 C 3.780116 2.486228 1.343503 2.441951 3.675488 12 H 4.219351 2.771089 2.141003 3.452658 4.600940 13 C 2.442476 1.343403 2.485241 3.778734 4.217283 14 H 2.702200 2.136616 3.485626 4.661444 4.875964 15 H 3.453088 2.141193 2.770269 4.218020 4.918010 16 H 4.663981 3.487190 2.137992 2.703547 4.045826 17 S 3.702468 3.510277 3.218707 3.087521 3.305958 18 O 4.651202 4.034728 3.412705 3.511908 4.171266 19 O 3.170712 3.331616 3.643372 3.707538 3.568204 6 7 8 9 10 6 C 0.000000 7 H 2.130107 0.000000 8 H 3.443249 5.012664 0.000000 9 H 2.183443 4.305002 2.495745 0.000000 10 H 1.088511 2.492470 4.307891 2.458799 0.000000 11 C 4.219157 4.658167 2.636424 4.573611 5.305366 12 H 4.919657 4.923405 3.716999 5.561049 6.002479 13 C 3.675907 2.638752 4.655722 5.303977 4.573275 14 H 4.044051 2.437881 5.610753 5.934730 4.763935 15 H 4.601500 3.719032 4.920734 6.001477 5.560791 16 H 4.879572 5.614103 2.437269 4.766641 5.938152 17 S 3.621509 4.419374 3.495254 3.843223 4.295261 18 O 4.714632 5.421447 3.607006 4.728619 5.521889 19 O 3.296627 3.584825 4.412232 4.188628 3.793802 11 12 13 14 15 11 C 0.000000 12 H 1.080609 0.000000 13 C 2.942355 2.700971 0.000000 14 H 4.022433 3.723823 1.080272 0.000000 15 H 2.701164 2.084985 1.080300 1.801079 0.000000 16 H 1.080436 1.800834 4.022205 5.102367 3.723087 17 S 3.871981 4.481229 4.287524 4.914210 4.679998 18 O 3.554398 4.055332 4.610634 5.379383 4.681071 19 O 4.518862 4.973984 3.952707 4.288338 4.557001 16 17 18 19 16 H 0.000000 17 S 4.231356 0.000000 18 O 3.684453 1.408049 0.000000 19 O 5.132402 1.407851 2.625096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134456 0.8625634 0.7759751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5186253527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934711151E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=2.15D-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 6 0.000399218 0.000087146 0.000291112 2 6 0.000269857 0.000071515 0.000184027 3 6 0.000277696 0.000068156 0.000193657 4 6 0.000370205 0.000080401 0.000270988 5 6 0.000424234 0.000092914 0.000315486 6 6 0.000450338 0.000095222 0.000340298 7 1 0.000037726 0.000007266 0.000029102 8 1 0.000030456 0.000006573 0.000022507 9 1 0.000038956 0.000008000 0.000029320 10 1 0.000045543 0.000006913 0.000034522 11 6 0.000197211 0.000055373 0.000120563 12 1 0.000009741 0.000004277 0.000005457 13 6 0.000137503 0.000062053 0.000097223 14 1 0.000011332 0.000005247 0.000008070 15 1 0.000002086 0.000006728 0.000001588 16 1 0.000017055 0.000004307 0.000010302 17 16 -0.001315467 -0.000298001 -0.001082693 18 8 -0.000354461 -0.000115258 -0.000064244 19 8 -0.001049228 -0.000248832 -0.000807284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315467 RMS 0.000334131 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15236 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442689 1.532246 -0.190202 2 6 0 1.674361 0.076888 -0.217064 3 6 0 1.006143 -0.735719 0.833960 4 6 0 0.113087 -0.024507 1.765922 5 6 0 -0.058331 1.311180 1.716893 6 6 0 0.630453 2.113766 0.713465 7 1 0 1.955314 2.117797 -0.954482 8 1 0 -0.388936 -0.637569 2.515287 9 1 0 -0.706525 1.835912 2.417191 10 1 0 0.455818 3.188137 0.724343 11 6 0 1.191406 -2.060669 0.957106 12 1 0 1.835776 -2.638712 0.310302 13 6 0 2.449478 -0.465169 -1.171061 14 1 0 2.933190 0.115346 -1.943066 15 1 0 2.649766 -1.523627 -1.252242 16 1 0 0.703127 -2.662237 1.710116 17 16 0 -1.814251 -0.208895 -0.671256 18 8 0 -1.990079 -1.603126 -0.585749 19 8 0 -1.317062 0.722172 -1.602562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473927 0.000000 3 C 2.526489 1.487110 0.000000 4 C 2.831562 2.525884 1.473745 0.000000 5 C 2.436994 2.875045 2.470317 1.347534 0.000000 6 C 1.347036 2.470729 2.876669 2.438759 1.457887 7 H 1.090769 2.188157 3.498858 3.922227 3.441168 8 H 3.922068 3.497625 2.186947 1.090605 2.131749 9 H 3.392614 3.962585 3.471763 2.134731 1.088998 10 H 2.133608 3.471450 3.963777 3.394619 2.184599 11 C 3.780012 2.486175 1.343495 2.441907 3.675388 12 H 4.219231 2.771038 2.141002 3.452615 4.600846 13 C 2.442412 1.343407 2.485261 3.778726 4.217202 14 H 2.702172 2.136636 3.485642 4.661452 4.875912 15 H 3.453017 2.141181 2.770295 4.217987 4.917894 16 H 4.663887 3.487136 2.137975 2.703494 4.045727 17 S 3.724332 3.529642 3.240037 3.112630 3.331237 18 O 4.665931 4.048024 3.427144 3.527846 4.186525 19 O 3.204248 3.359257 3.668701 3.734908 3.598626 6 7 8 9 10 6 C 0.000000 7 H 2.130098 0.000000 8 H 3.443190 5.012668 0.000000 9 H 2.183436 4.304999 2.495715 0.000000 10 H 1.088527 2.492502 4.307797 2.458717 0.000000 11 C 4.218996 4.658036 2.636404 4.573547 5.305208 12 H 4.919491 4.923246 3.716971 5.560983 6.002324 13 C 3.675758 2.638716 4.655693 5.303855 4.573170 14 H 4.043939 2.437899 5.610732 5.934620 4.763874 15 H 4.601332 3.718992 4.920679 6.001327 5.560667 16 H 4.879426 5.613981 2.437249 4.766594 5.937995 17 S 3.645378 4.438844 3.517007 3.866109 4.317493 18 O 4.729739 5.435749 3.621103 4.742588 5.536692 19 O 3.330664 3.616106 4.434748 4.215636 3.826039 11 12 13 14 15 11 C 0.000000 12 H 1.080602 0.000000 13 C 2.942355 2.700991 0.000000 14 H 4.022418 3.723818 1.080263 0.000000 15 H 2.701193 2.085075 1.080296 1.801055 0.000000 16 H 1.080428 1.800812 4.022192 5.102341 3.723090 17 S 3.887750 4.493346 4.300566 4.925529 4.689724 18 O 3.565332 4.063559 4.620303 5.388324 4.688144 19 O 4.537456 4.989486 3.972756 4.306835 4.571877 16 17 18 19 16 H 0.000000 17 S 4.245822 0.000000 18 O 3.694059 1.407873 0.000000 19 O 5.148710 1.407627 2.625619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118016 0.8539304 0.7696937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0529658369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653148617E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 6 0.000346355 0.000076514 0.000255595 2 6 0.000243984 0.000063980 0.000168983 3 6 0.000261365 0.000061845 0.000184686 4 6 0.000358264 0.000074026 0.000264986 5 6 0.000403538 0.000085209 0.000304220 6 6 0.000406359 0.000084497 0.000309398 7 1 0.000031393 0.000006462 0.000024031 8 1 0.000030649 0.000006121 0.000022986 9 1 0.000037963 0.000007331 0.000028797 10 1 0.000040501 0.000006163 0.000030823 11 6 0.000187073 0.000050174 0.000115547 12 1 0.000008459 0.000003998 0.000004960 13 6 0.000131695 0.000057366 0.000094929 14 1 0.000010252 0.000004841 0.000007507 15 1 0.000003734 0.000005906 0.000002782 16 1 0.000016874 0.000003932 0.000010353 17 16 -0.001239048 -0.000268993 -0.001014466 18 8 -0.000332712 -0.000097870 -0.000074812 19 8 -0.000946698 -0.000231502 -0.000741306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239048 RMS 0.000309940 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003010361 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45746 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450989 1.534129 -0.183996 2 6 0 1.680268 0.078474 -0.212791 3 6 0 1.012677 -0.734132 0.838611 4 6 0 0.122223 -0.022589 1.772759 5 6 0 -0.048169 1.313199 1.724631 6 6 0 0.640413 2.115780 0.721026 7 1 0 1.964149 2.119814 -0.947805 8 1 0 -0.379555 -0.635659 2.522247 9 1 0 -0.695023 1.838129 2.425985 10 1 0 0.467482 3.190425 0.733410 11 6 0 1.196101 -2.059489 0.960035 12 1 0 1.838461 -2.637855 0.311534 13 6 0 2.452869 -0.463774 -1.168724 14 1 0 2.936226 0.116779 -1.940911 15 1 0 2.651333 -1.522458 -1.251376 16 1 0 0.708273 -2.661074 1.713312 17 16 0 -1.825906 -0.211210 -0.680735 18 8 0 -1.996417 -1.605419 -0.587212 19 8 0 -1.334396 0.718076 -1.616513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473883 0.000000 3 C 2.526431 1.487095 0.000000 4 C 2.831586 2.525890 1.473714 0.000000 5 C 2.437036 2.875003 2.470221 1.347471 0.000000 6 C 1.347002 2.470613 2.876527 2.438705 1.457911 7 H 1.090763 2.188128 3.498798 3.922250 3.441216 8 H 3.922069 3.497612 2.186925 1.090582 2.131679 9 H 3.392607 3.962515 3.471674 2.134682 1.088976 10 H 2.133596 3.471366 3.963641 3.394540 2.184581 11 C 3.779929 2.486126 1.343487 2.441863 3.675301 12 H 4.219140 2.770990 2.141002 3.452574 4.600765 13 C 2.442349 1.343411 2.485285 3.778740 4.217147 14 H 2.702140 2.136656 3.485661 4.661478 4.875883 15 H 3.452948 2.141170 2.770324 4.217985 4.917812 16 H 4.663812 3.487086 2.137959 2.703441 4.045637 17 S 3.745798 3.549105 3.261812 3.138538 3.357076 18 O 4.680166 4.061243 3.441912 3.544496 4.202215 19 O 3.236730 3.386403 3.693955 3.762644 3.629297 6 7 8 9 10 6 C 0.000000 7 H 2.130091 0.000000 8 H 3.443130 5.012668 0.000000 9 H 2.183429 4.304996 2.495679 0.000000 10 H 1.088540 2.492529 4.307705 2.458644 0.000000 11 C 4.218860 4.657931 2.636378 4.573487 5.305077 12 H 4.919354 4.923124 3.716939 5.560924 6.002200 13 C 3.675629 2.638670 4.655689 5.303764 4.573078 14 H 4.043843 2.437898 5.610735 5.934542 4.763821 15 H 4.601189 3.718941 4.920663 6.001218 5.560561 16 H 4.879300 5.613881 2.437223 4.766548 5.937864 17 S 3.669134 4.457523 3.539942 3.889781 4.339418 18 O 4.744647 5.449171 3.636401 4.757206 5.551122 19 O 3.364154 3.645879 4.457988 4.243242 3.857643 11 12 13 14 15 11 C 0.000000 12 H 1.080596 0.000000 13 C 2.942343 2.700979 0.000000 14 H 4.022395 3.723789 1.080254 0.000000 15 H 2.701192 2.085080 1.080292 1.801033 0.000000 16 H 1.080420 1.800790 4.022173 5.102312 3.723077 17 S 3.903945 4.505640 4.313912 4.936955 4.700071 18 O 3.576635 4.071849 4.630081 5.397169 4.695697 19 O 4.555972 5.004664 3.992576 4.324929 4.586868 16 17 18 19 16 H 0.000000 17 S 4.260911 0.000000 18 O 3.704343 1.407707 0.000000 19 O 5.165161 1.407421 2.626093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101559 0.8453651 0.7634427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5903841772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000567 0.000145 0.000417 Rot= 1.000000 -0.000032 -0.000026 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243073597E-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 6 0.000298580 0.000067150 0.000223997 2 6 0.000220540 0.000057163 0.000155711 3 6 0.000246540 0.000056053 0.000176942 4 6 0.000348231 0.000068111 0.000260258 5 6 0.000384236 0.000078210 0.000293687 6 6 0.000365440 0.000074524 0.000280926 7 1 0.000025660 0.000005703 0.000019669 8 1 0.000031045 0.000005738 0.000023498 9 1 0.000037054 0.000006693 0.000028209 10 1 0.000035766 0.000005515 0.000027404 11 6 0.000176659 0.000045266 0.000110264 12 1 0.000007039 0.000003787 0.000004472 13 6 0.000125479 0.000052886 0.000092485 14 1 0.000009162 0.000004437 0.000006972 15 1 0.000005090 0.000005155 0.000003788 16 1 0.000016605 0.000003573 0.000010282 17 16 -0.001164839 -0.000242540 -0.000951882 18 8 -0.000312852 -0.000082225 -0.000083386 19 8 -0.000855434 -0.000215199 -0.000683297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164839 RMS 0.000287924 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003066747 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76256 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458694 1.535894 -0.178159 2 6 0 1.686032 0.080006 -0.208552 3 6 0 1.019337 -0.732577 0.843416 4 6 0 0.131806 -0.020671 1.780022 5 6 0 -0.037729 1.315195 1.732689 6 6 0 0.650044 2.117701 0.728440 7 1 0 1.971851 2.121642 -0.941912 8 1 0 -0.369331 -0.633699 2.529942 9 1 0 -0.682973 1.840342 2.435329 10 1 0 0.478549 3.192573 0.742121 11 6 0 1.200869 -2.058351 0.963047 12 1 0 1.840956 -2.637070 0.312626 13 6 0 2.456338 -0.462389 -1.166259 14 1 0 2.939148 0.118183 -1.938761 15 1 0 2.653374 -1.521243 -1.250096 16 1 0 0.713704 -2.659932 1.716742 17 16 0 -1.837702 -0.213427 -0.690345 18 8 0 -2.002850 -1.607575 -0.588948 19 8 0 -1.351312 0.713955 -1.630393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473844 0.000000 3 C 2.526383 1.487081 0.000000 4 C 2.831607 2.525902 1.473687 0.000000 5 C 2.437074 2.874972 2.470135 1.347413 0.000000 6 C 1.346972 2.470511 2.876401 2.438654 1.457932 7 H 1.090757 2.188101 3.498749 3.922269 3.441258 8 H 3.922068 3.497605 2.186903 1.090560 2.131609 9 H 3.392601 3.962458 3.471593 2.134634 1.088954 10 H 2.133585 3.471292 3.963523 3.394467 2.184563 11 C 3.779870 2.486080 1.343481 2.441819 3.675226 12 H 4.219078 2.770944 2.141002 3.452533 4.600700 13 C 2.442288 1.343416 2.485310 3.778774 4.217117 14 H 2.702105 2.136675 3.485681 4.661523 4.875878 15 H 3.452882 2.141159 2.770354 4.218014 4.917767 16 H 4.663756 3.487039 2.137945 2.703388 4.045559 17 S 3.766787 3.568603 3.283993 3.165254 3.383443 18 O 4.693871 4.074368 3.457008 3.561887 4.218327 19 O 3.268134 3.413060 3.719162 3.790811 3.660234 6 7 8 9 10 6 C 0.000000 7 H 2.130085 0.000000 8 H 3.443071 5.012664 0.000000 9 H 2.183423 4.304994 2.495636 0.000000 10 H 1.088553 2.492551 4.307616 2.458579 0.000000 11 C 4.218750 4.657856 2.636347 4.573432 5.304974 12 H 4.919250 4.923042 3.716901 5.560873 6.002112 13 C 3.675520 2.638613 4.655712 5.303704 4.572998 14 H 4.043764 2.437872 5.610763 5.934497 4.763775 15 H 4.601070 3.718879 4.920688 6.001152 5.560472 16 H 4.879198 5.613807 2.437187 4.766502 5.937760 17 S 3.692694 4.475324 3.564126 3.914232 4.360942 18 O 4.759311 5.461675 3.652985 4.772469 5.565115 19 O 3.397061 3.674099 4.482058 4.271478 3.888542 11 12 13 14 15 11 C 0.000000 12 H 1.080590 0.000000 13 C 2.942318 2.700931 0.000000 14 H 4.022362 3.723733 1.080245 0.000000 15 H 2.701158 2.084992 1.080288 1.801012 0.000000 16 H 1.080411 1.800767 4.022146 5.102277 3.723045 17 S 3.920505 4.518022 4.327499 4.948414 4.710994 18 O 3.588273 4.080140 4.639946 5.405884 4.703721 19 O 4.574411 5.019489 4.012158 4.342590 4.601984 16 17 18 19 16 H 0.000000 17 S 4.276579 0.000000 18 O 3.715283 1.407552 0.000000 19 O 5.181768 1.407232 2.626521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085030 0.8368809 0.7572342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1312351622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000568 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717382265E-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=2.18D-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=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255391 0.000058887 0.000195897 2 6 0.000199167 0.000051018 0.000143900 3 6 0.000232835 0.000050732 0.000170074 4 6 0.000339368 0.000062604 0.000256136 5 6 0.000366322 0.000071887 0.000283762 6 6 0.000327696 0.000065278 0.000254964 7 1 0.000020442 0.000004950 0.000015957 8 1 0.000031553 0.000005434 0.000023918 9 1 0.000036247 0.000006086 0.000027548 10 1 0.000031377 0.000004930 0.000024300 11 6 0.000166198 0.000040687 0.000104891 12 1 0.000005536 0.000003661 0.000004043 13 6 0.000119120 0.000048643 0.000089973 14 1 0.000008095 0.000004035 0.000006482 15 1 0.000006216 0.000004494 0.000004642 16 1 0.000016287 0.000003240 0.000010119 17 16 -0.001092393 -0.000218297 -0.000894129 18 8 -0.000294740 -0.000068204 -0.000090149 19 8 -0.000774714 -0.000200066 -0.000632329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092393 RMS 0.000267828 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182124 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.06765 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465775 1.537536 -0.172697 2 6 0 1.691638 0.081481 -0.204349 3 6 0 1.026116 -0.731057 0.848379 4 6 0 0.141852 -0.018758 1.787732 5 6 0 -0.027017 1.317163 1.741072 6 6 0 0.659312 2.119523 0.735693 7 1 0 1.978385 2.123283 -0.936812 8 1 0 -0.358214 -0.631689 2.538414 9 1 0 -0.670372 1.842545 2.445235 10 1 0 0.488963 3.194574 0.750450 11 6 0 1.205685 -2.057261 0.966129 12 1 0 1.843213 -2.636366 0.313550 13 6 0 2.459869 -0.461020 -1.163668 14 1 0 2.941931 0.119553 -1.936624 15 1 0 2.655882 -1.519989 -1.248401 16 1 0 0.719397 -2.658819 1.720395 17 16 0 -1.849582 -0.215544 -0.700072 18 8 0 -2.009378 -1.609584 -0.590949 19 8 0 -1.367825 0.709819 -1.644229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473809 0.000000 3 C 2.526344 1.487069 0.000000 4 C 2.831626 2.525920 1.473661 0.000000 5 C 2.437110 2.874951 2.470060 1.347360 0.000000 6 C 1.346946 2.470423 2.876291 2.438605 1.457949 7 H 1.090752 2.188077 3.498711 3.922286 3.441297 8 H 3.922065 3.497606 2.186884 1.090538 2.131541 9 H 3.392598 3.962414 3.471519 2.134588 1.088934 10 H 2.133574 3.471227 3.963421 3.394399 2.184546 11 C 3.779834 2.486039 1.343476 2.441776 3.675164 12 H 4.219047 2.770900 2.141002 3.452494 4.600649 13 C 2.442227 1.343421 2.485337 3.778830 4.217114 14 H 2.702064 2.136694 3.485703 4.661588 4.875897 15 H 3.452818 2.141149 2.770386 4.218074 4.917756 16 H 4.663719 3.486995 2.137933 2.703334 4.045491 17 S 3.787216 3.588064 3.306522 3.192758 3.410296 18 O 4.707015 4.087381 3.472420 3.580034 4.234847 19 O 3.298455 3.439241 3.744351 3.819464 3.691463 6 7 8 9 10 6 C 0.000000 7 H 2.130080 0.000000 8 H 3.443011 5.012659 0.000000 9 H 2.183416 4.304993 2.495587 0.000000 10 H 1.088564 2.492568 4.307529 2.458523 0.000000 11 C 4.218667 4.657811 2.636308 4.573383 5.304902 12 H 4.919178 4.923001 3.716858 5.560830 6.002061 13 C 3.675429 2.638544 4.655763 5.303677 4.572930 14 H 4.043700 2.437823 5.610818 5.934485 4.763735 15 H 4.600975 3.718806 4.920754 6.001129 5.560400 16 H 4.879119 5.613760 2.437142 4.766459 5.937685 17 S 3.715980 4.492158 3.589588 3.939444 4.381976 18 O 4.773692 5.473223 3.670904 4.788376 5.578620 19 O 3.429370 3.700735 4.507045 4.300374 3.918693 11 12 13 14 15 11 C 0.000000 12 H 1.080585 0.000000 13 C 2.942278 2.700846 0.000000 14 H 4.022318 3.723648 1.080236 0.000000 15 H 2.701088 2.084808 1.080285 1.800992 0.000000 16 H 1.080401 1.800744 4.022112 5.102235 3.722991 17 S 3.937360 4.530402 4.341261 4.959833 4.722441 18 O 3.600214 4.088381 4.649880 5.414445 4.712210 19 O 4.592783 5.033947 4.031507 4.359806 4.617244 16 17 18 19 16 H 0.000000 17 S 4.292774 0.000000 18 O 3.726852 1.407406 0.000000 19 O 5.198549 1.407060 2.626903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068397 0.8284911 0.7510797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6759004346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087495331E-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=2.19D-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=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-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=9.93D-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 6 0.000216385 0.000051581 0.000170951 2 6 0.000179592 0.000045491 0.000133299 3 6 0.000219933 0.000045850 0.000163800 4 6 0.000331099 0.000057442 0.000252097 5 6 0.000349686 0.000066215 0.000274253 6 6 0.000293098 0.000056705 0.000231475 7 1 0.000015677 0.000004177 0.000012851 8 1 0.000032110 0.000005222 0.000024151 9 1 0.000035544 0.000005513 0.000026795 10 1 0.000027348 0.000004376 0.000021518 11 6 0.000155844 0.000036472 0.000099540 12 1 0.000003999 0.000003624 0.000003711 13 6 0.000112799 0.000044662 0.000087441 14 1 0.000007073 0.000003632 0.000006052 15 1 0.000007136 0.000003940 0.000005357 16 1 0.000015931 0.000002938 0.000009872 17 16 -0.001021357 -0.000195952 -0.000840374 18 8 -0.000278240 -0.000055729 -0.000095299 19 8 -0.000703658 -0.000186161 -0.000587491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021357 RMS 0.000249396 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363511 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.37274 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472210 1.539055 -0.167615 2 6 0 1.697071 0.082897 -0.200181 3 6 0 1.033002 -0.729577 0.853498 4 6 0 0.152365 -0.016851 1.795894 5 6 0 -0.016038 1.319097 1.749781 6 6 0 0.668190 2.121241 0.742777 7 1 0 1.983723 2.124736 -0.932508 8 1 0 -0.346179 -0.629630 2.547680 9 1 0 -0.657219 1.844734 2.455704 10 1 0 0.498688 3.196425 0.758382 11 6 0 1.210523 -2.056227 0.969272 12 1 0 1.845190 -2.635752 0.314289 13 6 0 2.463448 -0.459670 -1.160953 14 1 0 2.944555 0.120885 -1.934505 15 1 0 2.658846 -1.518701 -1.246294 16 1 0 0.725329 -2.657742 1.724261 17 16 0 -1.861486 -0.217555 -0.709898 18 8 0 -2.016003 -1.611440 -0.593204 19 8 0 -1.383962 0.705676 -1.658051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473778 0.000000 3 C 2.526315 1.487058 0.000000 4 C 2.831643 2.525942 1.473638 0.000000 5 C 2.437143 2.874941 2.469994 1.347310 0.000000 6 C 1.346923 2.470347 2.876197 2.438559 1.457964 7 H 1.090748 2.188054 3.498685 3.922302 3.441333 8 H 3.922061 3.497615 2.186866 1.090517 2.131473 9 H 3.392596 3.962383 3.471453 2.134543 1.088914 10 H 2.133562 3.471170 3.963335 3.394336 2.184530 11 C 3.779820 2.486000 1.343472 2.441732 3.675114 12 H 4.219047 2.770860 2.141004 3.452455 4.600613 13 C 2.442166 1.343426 2.485365 3.778907 4.217136 14 H 2.702020 2.136712 3.485726 4.661671 4.875940 15 H 3.452757 2.141140 2.770418 4.218164 4.917781 16 H 4.663703 3.486955 2.137922 2.703280 4.045433 17 S 3.807004 3.607411 3.329329 3.221005 3.437586 18 O 4.719574 4.100265 3.488132 3.598934 4.251763 19 O 3.327707 3.464968 3.769554 3.848647 3.723012 6 7 8 9 10 6 C 0.000000 7 H 2.130075 0.000000 8 H 3.442951 5.012653 0.000000 9 H 2.183411 4.304992 2.495532 0.000000 10 H 1.088574 2.492580 4.307445 2.458474 0.000000 11 C 4.218609 4.657795 2.636261 4.573339 5.304859 12 H 4.919137 4.923001 3.716808 5.560796 6.002047 13 C 3.675356 2.638462 4.655841 5.303682 4.572872 14 H 4.043650 2.437749 5.610900 5.934507 4.763702 15 H 4.600902 3.718722 4.920861 6.001148 5.560344 16 H 4.879063 5.613740 2.437085 4.766417 5.937638 17 S 3.738917 4.507939 3.616321 3.965392 4.402446 18 O 4.787761 5.483790 3.690179 4.804922 5.591603 19 O 3.461088 3.725781 4.533013 4.329964 3.948082 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 C 2.942222 2.700724 0.000000 14 H 4.022263 3.723536 1.080227 0.000000 15 H 2.700982 2.084528 1.080283 1.800974 0.000000 16 H 1.080390 1.800721 4.022069 5.102186 3.722916 17 S 3.954436 4.542695 4.355126 4.971140 4.734353 18 O 3.612428 4.096531 4.659871 5.422839 4.721159 19 O 4.611104 5.048037 4.050641 4.376581 4.632676 16 17 18 19 16 H 0.000000 17 S 4.309437 0.000000 18 O 3.739023 1.407270 0.000000 19 O 5.215526 1.406904 2.627242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051652 0.8202085 0.7449900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2247611965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363329933E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 6 0.000181230 0.000045119 0.000148865 2 6 0.000161624 0.000040550 0.000123706 3 6 0.000207618 0.000041369 0.000157904 4 6 0.000323010 0.000052604 0.000247773 5 6 0.000334122 0.000061139 0.000264928 6 6 0.000261522 0.000048752 0.000210322 7 1 0.000011319 0.000003360 0.000010318 8 1 0.000032661 0.000005107 0.000024129 9 1 0.000034929 0.000004970 0.000025928 10 1 0.000023679 0.000003826 0.000019058 11 6 0.000145683 0.000032631 0.000094264 12 1 0.000002452 0.000003678 0.000003489 13 6 0.000106590 0.000040946 0.000084889 14 1 0.000006110 0.000003228 0.000005683 15 1 0.000007880 0.000003509 0.000005953 16 1 0.000015549 0.000002667 0.000009547 17 16 -0.000951409 -0.000175249 -0.000789866 18 8 -0.000263238 -0.000044714 -0.000099023 19 8 -0.000641331 -0.000173492 -0.000547867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951409 RMS 0.000232384 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003632458 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67784 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477983 1.540449 -0.162909 2 6 0 1.702319 0.084251 -0.196050 3 6 0 1.039982 -0.728138 0.858770 4 6 0 0.163341 -0.014954 1.804506 5 6 0 -0.004802 1.320996 1.758810 6 6 0 0.676661 2.122853 0.749688 7 1 0 1.987850 2.126005 -0.928994 8 1 0 -0.333220 -0.627527 2.557743 9 1 0 -0.643517 1.846905 2.466735 10 1 0 0.507702 3.198123 0.765914 11 6 0 1.215359 -2.055250 0.972465 12 1 0 1.846855 -2.635229 0.314830 13 6 0 2.467061 -0.458342 -1.158118 14 1 0 2.947010 0.122177 -1.932405 15 1 0 2.662256 -1.517382 -1.243780 16 1 0 0.731473 -2.656704 1.728326 17 16 0 -1.873348 -0.219459 -0.719801 18 8 0 -2.022729 -1.613137 -0.595702 19 8 0 -1.399759 0.701530 -1.671891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473750 0.000000 3 C 2.526294 1.487049 0.000000 4 C 2.831658 2.525969 1.473616 0.000000 5 C 2.437174 2.874940 2.469938 1.347265 0.000000 6 C 1.346903 2.470283 2.876118 2.438515 1.457976 7 H 1.090745 2.188034 3.498669 3.922315 3.441365 8 H 3.922056 3.497631 2.186850 1.090497 2.131406 9 H 3.392596 3.962363 3.471392 2.134499 1.088896 10 H 2.133551 3.471121 3.963265 3.394278 2.184516 11 C 3.779828 2.485966 1.343470 2.441688 3.675074 12 H 4.219074 2.770823 2.141007 3.452418 4.600590 13 C 2.442106 1.343432 2.485394 3.779002 4.217181 14 H 2.701971 2.136731 3.485749 4.661772 4.876005 15 H 3.452697 2.141132 2.770450 4.218283 4.917838 16 H 4.663705 3.486919 2.137913 2.703224 4.045383 17 S 3.826072 3.626562 3.352332 3.249931 3.465253 18 O 4.731532 4.113007 3.504128 3.618575 4.269062 19 O 3.355922 3.490276 3.794804 3.878398 3.754911 6 7 8 9 10 6 C 0.000000 7 H 2.130071 0.000000 8 H 3.442893 5.012647 0.000000 9 H 2.183407 4.304993 2.495471 0.000000 10 H 1.088584 2.492587 4.307365 2.458432 0.000000 11 C 4.218575 4.657809 2.636209 4.573301 5.304844 12 H 4.919126 4.923040 3.716753 5.560771 6.002066 13 C 3.675299 2.638368 4.655944 5.303717 4.572824 14 H 4.043614 2.437651 5.611006 5.934560 4.763674 15 H 4.600850 3.718626 4.921005 6.001207 5.560302 16 H 4.879027 5.613745 2.437019 4.766376 5.937618 17 S 3.761432 4.522589 3.644284 3.992036 4.422286 18 O 4.801500 5.493360 3.710806 4.822098 5.604042 19 O 3.492238 3.749256 4.560011 4.360277 3.976716 11 12 13 14 15 11 C 0.000000 12 H 1.080577 0.000000 13 C 2.942152 2.700568 0.000000 14 H 4.022197 3.723398 1.080219 0.000000 15 H 2.700843 2.084160 1.080280 1.800957 0.000000 16 H 1.080379 1.800697 4.022017 5.102131 3.722820 17 S 3.971650 4.554812 4.369020 4.982266 4.746668 18 O 3.624889 4.104561 4.669912 5.431058 4.730566 19 O 4.629395 5.061771 4.069590 4.392939 4.648313 16 17 18 19 16 H 0.000000 17 S 4.326497 0.000000 18 O 3.751768 1.407143 0.000000 19 O 5.232721 1.406764 2.627539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034810 0.8120444 0.7389743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7781704357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000562 0.000124 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553341594E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.79D-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 6 0.000149654 0.000039399 0.000129386 2 6 0.000145110 0.000036153 0.000114965 3 6 0.000195734 0.000037258 0.000152213 4 6 0.000314767 0.000048061 0.000242893 5 6 0.000319417 0.000056624 0.000255560 6 6 0.000232774 0.000041352 0.000191331 7 1 0.000007332 0.000002484 0.000008322 8 1 0.000033170 0.000005089 0.000023817 9 1 0.000034385 0.000004454 0.000024929 10 1 0.000020352 0.000003262 0.000016899 11 6 0.000135740 0.000029157 0.000089066 12 1 0.000000924 0.000003820 0.000003393 13 6 0.000100534 0.000037501 0.000082297 14 1 0.000005216 0.000002828 0.000005378 15 1 0.000008458 0.000003207 0.000006435 16 1 0.000015145 0.000002432 0.000009153 17 16 -0.000882316 -0.000155938 -0.000741953 18 8 -0.000249621 -0.000035089 -0.000101503 19 8 -0.000586776 -0.000162055 -0.000512580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882316 RMS 0.000216568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004030971 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.98293 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483087 1.541719 -0.158575 2 6 0 1.707371 0.085543 -0.191959 3 6 0 1.047040 -0.726743 0.864187 4 6 0 0.174768 -0.013069 1.813554 5 6 0 0.006681 1.322856 1.768153 6 6 0 0.684713 2.124358 0.756427 7 1 0 1.990765 2.127090 -0.926252 8 1 0 -0.319345 -0.625381 2.568584 9 1 0 -0.629275 1.849057 2.478315 10 1 0 0.515993 3.199668 0.773050 11 6 0 1.220170 -2.054335 0.975699 12 1 0 1.848184 -2.634799 0.315171 13 6 0 2.470699 -0.457036 -1.155165 14 1 0 2.949287 0.123431 -1.930322 15 1 0 2.666097 -1.516034 -1.240867 16 1 0 0.737803 -2.655710 1.732577 17 16 0 -1.885099 -0.221253 -0.729756 18 8 0 -2.029564 -1.614669 -0.598430 19 8 0 -1.415263 0.697386 -1.685784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473725 0.000000 3 C 2.526282 1.487041 0.000000 4 C 2.831671 2.526000 1.473597 0.000000 5 C 2.437203 2.874948 2.469891 1.347223 0.000000 6 C 1.346885 2.470228 2.876051 2.438474 1.457986 7 H 1.090744 2.188015 3.498664 3.922329 3.441395 8 H 3.922051 3.497655 2.186836 1.090479 2.131340 9 H 3.392598 3.962355 3.471339 2.134457 1.088879 10 H 2.133540 3.471080 3.963208 3.394225 2.184503 11 C 3.779855 2.485934 1.343468 2.441645 3.675045 12 H 4.219127 2.770789 2.141011 3.452382 4.600579 13 C 2.442046 1.343439 2.485423 3.779113 4.217249 14 H 2.701920 2.136749 3.485774 4.661887 4.876092 15 H 3.452639 2.141124 2.770483 4.218425 4.917926 16 H 4.663724 3.486886 2.137906 2.703168 4.045342 17 S 3.844346 3.645434 3.375443 3.279454 3.493230 18 O 4.742887 4.125606 3.520391 3.638938 4.286731 19 O 3.383149 3.515210 3.820135 3.908748 3.787191 6 7 8 9 10 6 C 0.000000 7 H 2.130067 0.000000 8 H 3.442835 5.012642 0.000000 9 H 2.183404 4.304996 2.495406 0.000000 10 H 1.088593 2.492590 4.307288 2.458397 0.000000 11 C 4.218562 4.657847 2.636152 4.573267 5.304853 12 H 4.919141 4.923113 3.716694 5.560753 6.002116 13 C 3.675258 2.638265 4.656070 5.303780 4.572786 14 H 4.043591 2.437534 5.611134 5.934642 4.763651 15 H 4.600817 3.718522 4.921183 6.001302 5.560274 16 H 4.879010 5.613774 2.436946 4.766336 5.937621 17 S 3.783460 4.536039 3.673412 4.019328 4.441438 18 O 4.814900 5.501933 3.732763 4.839894 5.615929 19 O 3.522860 3.771203 4.588071 4.391337 4.004626 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 C 2.942068 2.700382 0.000000 14 H 4.022122 3.723237 1.080211 0.000000 15 H 2.700674 2.083715 1.080279 1.800941 0.000000 16 H 1.080368 1.800673 4.021958 5.102070 3.722707 17 S 3.988917 4.566670 4.382869 4.993141 4.759315 18 O 3.637575 4.112452 4.680004 5.439107 4.740431 19 O 4.647683 5.075171 4.088392 4.408914 4.664191 16 17 18 19 16 H 0.000000 17 S 4.343878 0.000000 18 O 3.765060 1.407027 0.000000 19 O 5.250156 1.406639 2.627794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017906 0.8040086 0.7330404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3364364105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664634927E-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=2.22D-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=9.32D-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 6 0.000121407 0.000034331 0.000112286 2 6 0.000129918 0.000032264 0.000106925 3 6 0.000184169 0.000033500 0.000146627 4 6 0.000306163 0.000043788 0.000237270 5 6 0.000305359 0.000052616 0.000245979 6 6 0.000206641 0.000034466 0.000174278 7 1 0.000003694 0.000001546 0.000006828 8 1 0.000033605 0.000005166 0.000023201 9 1 0.000033879 0.000003958 0.000023779 10 1 0.000017351 0.000002674 0.000015022 11 6 0.000126033 0.000026036 0.000083945 12 1 -0.000000571 0.000004043 0.000003415 13 6 0.000094644 0.000034323 0.000079656 14 1 0.000004391 0.000002429 0.000005128 15 1 0.000008885 0.000003041 0.000006815 16 1 0.000014714 0.000002228 0.000008692 17 16 -0.000813993 -0.000137813 -0.000696086 18 8 -0.000237263 -0.000026804 -0.000102906 19 8 -0.000539028 -0.000151791 -0.000480853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813993 RMS 0.000201760 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004659374 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.28802 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487522 1.542865 -0.154602 2 6 0 1.712217 0.086773 -0.187907 3 6 0 1.054161 -0.725394 0.869738 4 6 0 0.186629 -0.011199 1.823021 5 6 0 0.018398 1.324676 1.777797 6 6 0 0.692344 2.125755 0.762997 7 1 0 1.992478 2.127994 -0.924254 8 1 0 -0.304575 -0.623197 2.580176 9 1 0 -0.614505 1.851190 2.490426 10 1 0 0.523563 3.201061 0.779804 11 6 0 1.224934 -2.053480 0.978966 12 1 0 1.849155 -2.634463 0.315308 13 6 0 2.474352 -0.455752 -1.152098 14 1 0 2.951385 0.124646 -1.928254 15 1 0 2.670354 -1.514656 -1.237567 16 1 0 0.744291 -2.654762 1.736998 17 16 0 -1.896671 -0.222938 -0.739736 18 8 0 -2.036520 -1.616036 -0.601379 19 8 0 -1.430526 0.693242 -1.699761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473703 0.000000 3 C 2.526277 1.487034 0.000000 4 C 2.831683 2.526034 1.473579 0.000000 5 C 2.437231 2.874964 2.469851 1.347185 0.000000 6 C 1.346869 2.470183 2.875996 2.438436 1.457995 7 H 1.090744 2.187998 3.498667 3.922341 3.441423 8 H 3.922046 3.497684 2.186825 1.090462 2.131275 9 H 3.392602 3.962357 3.471291 2.134417 1.088863 10 H 2.133529 3.471045 3.963164 3.394177 2.184491 11 C 3.779898 2.485905 1.343468 2.441602 3.675024 12 H 4.219201 2.770759 2.141017 3.452348 4.600579 13 C 2.441987 1.343445 2.485452 3.779237 4.217335 14 H 2.701866 2.136768 3.485798 4.662016 4.876197 15 H 3.452584 2.141118 2.770515 4.218587 4.918038 16 H 4.663755 3.486855 2.137901 2.703112 4.045308 17 S 3.861761 3.663947 3.398570 3.309485 3.521444 18 O 4.753644 4.138061 3.536911 3.660001 4.304760 19 O 3.409454 3.539822 3.845585 3.939723 3.819882 6 7 8 9 10 6 C 0.000000 7 H 2.130064 0.000000 8 H 3.442778 5.012638 0.000000 9 H 2.183403 4.305000 2.495337 0.000000 10 H 1.088601 2.492589 4.307215 2.458369 0.000000 11 C 4.218566 4.657907 2.636091 4.573237 5.304883 12 H 4.919178 4.923215 3.716634 5.560741 6.002190 13 C 3.675230 2.638154 4.656215 5.303866 4.572756 14 H 4.043579 2.437400 5.611282 5.934750 4.763635 15 H 4.600801 3.718411 4.921389 6.001429 5.560259 16 H 4.879008 5.613822 2.436868 4.766297 5.937643 17 S 3.804938 4.548231 3.703619 4.047209 4.459854 18 O 4.827962 5.509522 3.756016 4.858296 5.627265 19 O 3.553005 3.791686 4.617211 4.423166 4.031855 11 12 13 14 15 11 C 0.000000 12 H 1.080572 0.000000 13 C 2.941975 2.700173 0.000000 14 H 4.022039 3.723058 1.080204 0.000000 15 H 2.700480 2.083209 1.080278 1.800927 0.000000 16 H 1.080357 1.800650 4.021894 5.102004 3.722580 17 S 4.006150 4.578185 4.396599 5.003701 4.772220 18 O 3.650470 4.120192 4.690151 5.446996 4.750756 19 O 4.665997 5.088264 4.107091 4.424551 4.680348 16 17 18 19 16 H 0.000000 17 S 4.361497 0.000000 18 O 3.778871 1.406920 0.000000 19 O 5.267853 1.406529 2.628010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000994 0.7961093 0.7271945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8998171272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703130391E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 6 0.000096254 0.000029848 0.000097343 2 6 0.000115950 0.000028846 0.000099487 3 6 0.000172861 0.000030060 0.000141053 4 6 0.000297068 0.000039769 0.000230837 5 6 0.000291750 0.000049064 0.000236036 6 6 0.000182908 0.000028042 0.000158964 7 1 0.000000386 0.000000548 0.000005791 8 1 0.000033944 0.000005326 0.000022280 9 1 0.000033394 0.000003485 0.000022476 10 1 0.000014647 0.000002059 0.000013401 11 6 0.000116552 0.000023257 0.000078887 12 1 -0.000002018 0.000004338 0.000003548 13 6 0.000088922 0.000031405 0.000076942 14 1 0.000003636 0.000002033 0.000004929 15 1 0.000009165 0.000003002 0.000007097 16 1 0.000014261 0.000002056 0.000008171 17 16 -0.000746439 -0.000120731 -0.000651886 18 8 -0.000226050 -0.000019780 -0.000103381 19 8 -0.000497193 -0.000142630 -0.000451973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746439 RMS 0.000187806 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005551771 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.59312 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491292 1.543888 -0.150973 2 6 0 1.716854 0.087942 -0.183896 3 6 0 1.061326 -0.724092 0.875414 4 6 0 0.198902 -0.009344 1.832882 5 6 0 0.030337 1.326456 1.787726 6 6 0 0.699552 2.127044 0.769404 7 1 0 1.993009 2.128720 -0.922969 8 1 0 -0.288937 -0.620978 2.592481 9 1 0 -0.599222 1.853304 2.503043 10 1 0 0.530418 3.202304 0.786191 11 6 0 1.229630 -2.052687 0.982257 12 1 0 1.849751 -2.634217 0.315245 13 6 0 2.478011 -0.454488 -1.148921 14 1 0 2.953302 0.125827 -1.926198 15 1 0 2.675010 -1.513246 -1.233896 16 1 0 0.750907 -2.653862 1.741573 17 16 0 -1.907993 -0.224512 -0.749712 18 8 0 -2.043615 -1.617236 -0.604540 19 8 0 -1.445605 0.689097 -1.713854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473683 0.000000 3 C 2.526277 1.487028 0.000000 4 C 2.831693 2.526071 1.473562 0.000000 5 C 2.437257 2.874986 2.469817 1.347150 0.000000 6 C 1.346855 2.470146 2.875951 2.438399 1.458002 7 H 1.090745 2.187982 3.498678 3.922353 3.441450 8 H 3.922041 3.497718 2.186816 1.090447 2.131212 9 H 3.392609 3.962367 3.471248 2.134379 1.088849 10 H 2.133518 3.471015 3.963131 3.394134 2.184481 11 C 3.779952 2.485879 1.343469 2.441560 3.675009 12 H 4.219291 2.770731 2.141023 3.452316 4.600587 13 C 2.441929 1.343452 2.485480 3.779370 4.217435 14 H 2.701812 2.136786 3.485823 4.662153 4.876316 15 H 3.452532 2.141114 2.770547 4.218763 4.918171 16 H 4.663798 3.486828 2.137897 2.703058 4.045279 17 S 3.878256 3.682023 3.421619 3.339925 3.549820 18 O 4.763822 4.150385 3.553678 3.681742 4.323140 19 O 3.434914 3.564170 3.871191 3.971343 3.853011 6 7 8 9 10 6 C 0.000000 7 H 2.130061 0.000000 8 H 3.442724 5.012635 0.000000 9 H 2.183404 4.305006 2.495264 0.000000 10 H 1.088610 2.492586 4.307146 2.458347 0.000000 11 C 4.218584 4.657983 2.636031 4.573210 5.304929 12 H 4.919230 4.923339 3.716574 5.560735 6.002283 13 C 3.675214 2.638038 4.656373 5.303970 4.572734 14 H 4.043579 2.437255 5.611443 5.934878 4.763626 15 H 4.600800 3.718296 4.921614 6.001580 5.560255 16 H 4.879018 5.613884 2.436789 4.766259 5.937680 17 S 3.825810 4.559116 3.734807 4.075612 4.477490 18 O 4.840694 5.516151 3.780525 4.877293 5.638062 19 O 3.582731 3.810785 4.647440 4.455778 4.058461 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941873 2.699947 0.000000 14 H 4.021950 3.722867 1.080197 0.000000 15 H 2.700270 2.082658 1.080277 1.800914 0.000000 16 H 1.080345 1.800626 4.021826 5.101936 3.722444 17 S 4.023260 4.589276 4.410135 5.013886 4.785310 18 O 3.663561 4.127778 4.700365 5.454744 4.761546 19 O 4.684366 5.101081 4.125736 4.439904 4.696822 16 17 18 19 16 H 0.000000 17 S 4.379269 0.000000 18 O 3.793177 1.406822 0.000000 19 O 5.285831 1.406433 2.628186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984141 0.7883532 0.7214416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4685205756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673769499E-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=2.23D-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 6 0.000073967 0.000025878 0.000084344 2 6 0.000103126 0.000025857 0.000092566 3 6 0.000161766 0.000026905 0.000135446 4 6 0.000287428 0.000035991 0.000223571 5 6 0.000278456 0.000045933 0.000225661 6 6 0.000161356 0.000022052 0.000145183 7 1 -0.000002601 -0.000000500 0.000005172 8 1 0.000034177 0.000005563 0.000021075 9 1 0.000032906 0.000003033 0.000021024 10 1 0.000012222 0.000001418 0.000012009 11 6 0.000107301 0.000020807 0.000073876 12 1 -0.000003407 0.000004698 0.000003787 13 6 0.000083352 0.000028736 0.000074146 14 1 0.000002946 0.000001647 0.000004769 15 1 0.000009314 0.000003085 0.000007291 16 1 0.000013779 0.000001910 0.000007591 17 16 -0.000679801 -0.000104559 -0.000609153 18 8 -0.000215850 -0.000013930 -0.000103063 19 8 -0.000460435 -0.000134523 -0.000425295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679801 RMS 0.000174597 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006747384 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 11.89821 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494409 1.544792 -0.147674 2 6 0 1.721275 0.089051 -0.179925 3 6 0 1.068522 -0.722835 0.881202 4 6 0 0.211567 -0.007504 1.843113 5 6 0 0.042484 1.328196 1.797923 6 6 0 0.706340 2.128229 0.775655 7 1 0 1.992385 2.129273 -0.922356 8 1 0 -0.272462 -0.618724 2.605458 9 1 0 -0.583447 1.855399 2.516136 10 1 0 0.536569 3.203399 0.792232 11 6 0 1.234237 -2.051955 0.985563 12 1 0 1.849956 -2.634059 0.314985 13 6 0 2.481669 -0.453240 -1.145639 14 1 0 2.955042 0.126979 -1.924149 15 1 0 2.680044 -1.511801 -1.229871 16 1 0 0.757622 -2.653009 1.746283 17 16 0 -1.919000 -0.225978 -0.759655 18 8 0 -2.050867 -1.618272 -0.607905 19 8 0 -1.460557 0.684945 -1.728094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473665 0.000000 3 C 2.526281 1.487023 0.000000 4 C 2.831702 2.526108 1.473547 0.000000 5 C 2.437282 2.875013 2.469790 1.347119 0.000000 6 C 1.346843 2.470116 2.875914 2.438364 1.458008 7 H 1.090747 2.187969 3.498695 3.922364 3.441475 8 H 3.922036 3.497755 2.186809 1.090433 2.131151 9 H 3.392616 3.962383 3.471211 2.134342 1.088836 10 H 2.133508 3.470991 3.963106 3.394095 2.184473 11 C 3.780013 2.485855 1.343470 2.441520 3.675000 12 H 4.219391 2.770708 2.141032 3.452286 4.600601 13 C 2.441874 1.343459 2.485508 3.779507 4.217546 14 H 2.701760 2.136805 3.485848 4.662295 4.876447 15 H 3.452483 2.141110 2.770577 4.218947 4.918317 16 H 4.663846 3.486804 2.137895 2.703007 4.045254 17 S 3.893778 3.699586 3.444498 3.370675 3.578279 18 O 4.773444 4.162593 3.570691 3.704142 4.341866 19 O 3.459609 3.588311 3.896987 4.003624 3.886605 6 7 8 9 10 6 C 0.000000 7 H 2.130059 0.000000 8 H 3.442671 5.012633 0.000000 9 H 2.183406 4.305014 2.495190 0.000000 10 H 1.088618 2.492580 4.307081 2.458331 0.000000 11 C 4.218610 4.658069 2.635973 4.573187 5.304985 12 H 4.919294 4.923476 3.716517 5.560733 6.002388 13 C 3.675206 2.637921 4.656538 5.304088 4.572720 14 H 4.043588 2.437105 5.611612 5.935021 4.763622 15 H 4.600810 3.718180 4.921852 6.001748 5.560260 16 H 4.879035 5.613955 2.436713 4.766223 5.937726 17 S 3.846021 4.568655 3.766872 4.104466 4.494308 18 O 4.853112 5.521852 3.806248 4.896870 5.648338 19 O 3.612101 3.828591 4.678760 4.489184 4.084503 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941768 2.699713 0.000000 14 H 4.021858 3.722668 1.080192 0.000000 15 H 2.700050 2.082086 1.080277 1.800902 0.000000 16 H 1.080335 1.800603 4.021757 5.101868 3.722305 17 S 4.040159 4.599863 4.423406 5.023635 4.798505 18 O 3.676837 4.135211 4.710662 5.462373 4.772808 19 O 4.702815 5.113654 4.144378 4.455029 4.713650 16 17 18 19 16 H 0.000000 17 S 4.397103 0.000000 18 O 3.807952 1.406734 0.000000 19 O 5.304107 1.406351 2.628325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967424 0.7807454 0.7157854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0427214910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580734265E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 6 0.000054326 0.000022368 0.000073098 2 6 0.000091354 0.000023258 0.000086091 3 6 0.000150889 0.000024020 0.000129804 4 6 0.000277255 0.000032433 0.000215511 5 6 0.000265385 0.000043176 0.000214841 6 6 0.000141794 0.000016472 0.000132764 7 1 -0.000005282 -0.000001590 0.000004907 8 1 0.000034295 0.000005866 0.000019607 9 1 0.000032401 0.000002603 0.000019433 10 1 0.000010049 0.000000756 0.000010821 11 6 0.000098277 0.000018665 0.000068909 12 1 -0.000004735 0.000005114 0.000004115 13 6 0.000077939 0.000026307 0.000071268 14 1 0.000002321 0.000001269 0.000004646 15 1 0.000009341 0.000003277 0.000007400 16 1 0.000013271 0.000001790 0.000006966 17 16 -0.000614349 -0.000089203 -0.000567823 18 8 -0.000206534 -0.000009168 -0.000102078 19 8 -0.000427999 -0.000127413 -0.000400281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614349 RMS 0.000162064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008282030 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20331 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496884 1.545577 -0.144684 2 6 0 1.725481 0.090103 -0.175994 3 6 0 1.075731 -0.721625 0.887091 4 6 0 0.224602 -0.005681 1.853685 5 6 0 0.054824 1.329898 1.808367 6 6 0 0.712714 2.129309 0.781758 7 1 0 1.990637 2.129653 -0.922373 8 1 0 -0.255184 -0.616437 2.619062 9 1 0 -0.567200 1.857478 2.529674 10 1 0 0.542031 3.204349 0.797945 11 6 0 1.238734 -2.051281 0.988875 12 1 0 1.849755 -2.633984 0.314530 13 6 0 2.485319 -0.452006 -1.142256 14 1 0 2.956607 0.128105 -1.922103 15 1 0 2.685436 -1.510317 -1.225508 16 1 0 0.764403 -2.652203 1.751111 17 16 0 -1.929625 -0.227336 -0.769537 18 8 0 -2.058299 -1.619145 -0.611468 19 8 0 -1.475439 0.680782 -1.742505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473650 0.000000 3 C 2.526289 1.487019 0.000000 4 C 2.831710 2.526145 1.473533 0.000000 5 C 2.437306 2.875044 2.469767 1.347089 0.000000 6 C 1.346833 2.470090 2.875882 2.438332 1.458014 7 H 1.090751 2.187957 3.498714 3.922376 3.441500 8 H 3.922032 3.497794 2.186806 1.090421 2.131092 9 H 3.392626 3.962403 3.471177 2.134308 1.088824 10 H 2.133499 3.470971 3.963087 3.394060 2.184466 11 C 3.780078 2.485833 1.343472 2.441483 3.674995 12 H 4.219494 2.770687 2.141041 3.452260 4.600619 13 C 2.441822 1.343465 2.485535 3.779644 4.217661 14 H 2.701710 2.136823 3.485873 4.662438 4.876583 15 H 3.452438 2.141107 2.770607 4.219131 4.918470 16 H 4.663896 3.486781 2.137893 2.702959 4.045233 17 S 3.908277 3.716565 3.467118 3.401634 3.606745 18 O 4.782539 4.174704 3.587948 3.727182 4.360935 19 O 3.483620 3.612305 3.923008 4.036577 3.920682 6 7 8 9 10 6 C 0.000000 7 H 2.130059 0.000000 8 H 3.442620 5.012632 0.000000 9 H 2.183411 4.305025 2.495115 0.000000 10 H 1.088626 2.492574 4.307021 2.458321 0.000000 11 C 4.218640 4.658158 2.635920 4.573167 5.305045 12 H 4.919362 4.923618 3.716467 5.560734 6.002497 13 C 3.675206 2.637806 4.656705 5.304211 4.572710 14 H 4.043604 2.436955 5.611784 5.935172 4.763624 15 H 4.600829 3.718067 4.922092 6.001923 5.560273 16 H 4.879055 5.614028 2.436645 4.766188 5.937776 17 S 3.865520 4.576812 3.799704 4.133696 4.510271 18 O 4.865234 5.526665 3.833141 4.917017 5.658115 19 O 3.641174 3.845195 4.711164 4.523386 4.110045 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941662 2.699481 0.000000 14 H 4.021767 3.722471 1.080187 0.000000 15 H 2.699830 2.081516 1.080278 1.800890 0.000000 16 H 1.080324 1.800579 4.021690 5.101801 3.722168 17 S 4.056758 4.609866 4.436341 5.032892 4.811729 18 O 3.690293 4.142494 4.721061 5.469911 4.784550 19 O 4.721370 5.126010 4.163065 4.469981 4.730865 16 17 18 19 16 H 0.000000 17 S 4.414911 0.000000 18 O 3.823171 1.406654 0.000000 19 O 5.322691 1.406282 2.628428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950929 0.7732905 0.7102289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6225797235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427659782E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=1.88D-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 6 0.000037111 0.000019268 0.000063408 2 6 0.000080575 0.000021009 0.000080013 3 6 0.000140235 0.000021374 0.000124127 4 6 0.000266627 0.000029102 0.000206763 5 6 0.000252499 0.000040770 0.000203606 6 6 0.000124056 0.000011271 0.000121545 7 1 -0.000007675 -0.000002707 0.000004974 8 1 0.000034304 0.000006226 0.000017905 9 1 0.000031870 0.000002189 0.000017717 10 1 0.000008106 0.000000077 0.000009810 11 6 0.000089489 0.000016820 0.000063984 12 1 -0.000005999 0.000005582 0.000004525 13 6 0.000072678 0.000024099 0.000068310 14 1 0.000001760 0.000000903 0.000004551 15 1 0.000009256 0.000003566 0.000007437 16 1 0.000012740 0.000001691 0.000006302 17 16 -0.000550435 -0.000074626 -0.000528003 18 8 -0.000197973 -0.000005371 -0.000100525 19 8 -0.000399224 -0.000121242 -0.000376447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550435 RMS 0.000150172 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010186231 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50840 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498731 1.546247 -0.141985 2 6 0 1.729468 0.091099 -0.172102 3 6 0 1.082940 -0.720459 0.893070 4 6 0 0.237984 -0.003872 1.864572 5 6 0 0.067343 1.331563 1.819039 6 6 0 0.718678 2.130287 0.787719 7 1 0 1.987798 2.129864 -0.922979 8 1 0 -0.237134 -0.614117 2.633246 9 1 0 -0.550502 1.859544 2.543621 10 1 0 0.546817 3.205157 0.803351 11 6 0 1.243097 -2.050665 0.992182 12 1 0 1.849129 -2.633990 0.313883 13 6 0 2.488955 -0.450780 -1.138777 14 1 0 2.958000 0.129213 -1.920058 15 1 0 2.691168 -1.508788 -1.220827 16 1 0 0.771219 -2.651444 1.756036 17 16 0 -1.939804 -0.228589 -0.779330 18 8 0 -2.065934 -1.619862 -0.615226 19 8 0 -1.490302 0.676601 -1.757107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473636 0.000000 3 C 2.526297 1.487016 0.000000 4 C 2.831718 2.526180 1.473521 0.000000 5 C 2.437330 2.875075 2.469747 1.347063 0.000000 6 C 1.346823 2.470068 2.875854 2.438301 1.458019 7 H 1.090755 2.187947 3.498734 3.922387 3.441525 8 H 3.922029 3.497833 2.186806 1.090411 2.131035 9 H 3.392638 3.962425 3.471148 2.134276 1.088813 10 H 2.133490 3.470954 3.963071 3.394028 2.184461 11 C 3.780140 2.485813 1.343474 2.441450 3.674991 12 H 4.219595 2.770670 2.141052 3.452238 4.600638 13 C 2.441773 1.343471 2.485560 3.779776 4.217776 14 H 2.701665 2.136842 3.485897 4.662577 4.876719 15 H 3.452398 2.141105 2.770636 4.219310 4.918622 16 H 4.663944 3.486762 2.137893 2.702917 4.045215 17 S 3.921706 3.732892 3.489390 3.432708 3.635140 18 O 4.791142 4.186743 3.605453 3.750848 4.380345 19 O 3.507025 3.636202 3.949277 4.070206 3.955257 6 7 8 9 10 6 C 0.000000 7 H 2.130059 0.000000 8 H 3.442572 5.012633 0.000000 9 H 2.183418 4.305039 2.495041 0.000000 10 H 1.088635 2.492569 4.306965 2.458317 0.000000 11 C 4.218670 4.658244 2.635877 4.573149 5.305103 12 H 4.919428 4.923754 3.716427 5.560738 6.002602 13 C 3.675210 2.637698 4.656866 5.304333 4.572706 14 H 4.043626 2.436814 5.611952 5.935323 4.763632 15 H 4.600852 3.717960 4.922324 6.002096 5.560289 16 H 4.879073 5.614098 2.436591 4.766157 5.937823 17 S 3.884259 4.583557 3.833197 4.163227 4.525348 18 O 4.877082 5.530632 3.861166 4.937723 5.667418 19 O 3.670004 3.860689 4.744638 4.558381 4.135141 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 C 2.941561 2.699260 0.000000 14 H 4.021678 3.722281 1.080182 0.000000 15 H 2.699620 2.080972 1.080279 1.800880 0.000000 16 H 1.080314 1.800556 4.021627 5.101738 3.722040 17 S 4.072969 4.619208 4.448874 5.041604 4.824908 18 O 3.703922 4.149629 4.731582 5.477386 4.796781 19 O 4.740047 5.138172 4.181842 4.484816 4.748496 16 17 18 19 16 H 0.000000 17 S 4.432602 0.000000 18 O 3.838813 1.406584 0.000000 19 O 5.341586 1.406226 2.628495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934747 0.7659920 0.7047746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2082609523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000523 0.000093 0.000478 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127217821145E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 6 0.000022115 0.000016530 0.000055096 2 6 0.000070715 0.000019083 0.000074291 3 6 0.000129836 0.000018951 0.000118452 4 6 0.000255636 0.000025978 0.000197435 5 6 0.000239816 0.000038683 0.000192034 6 6 0.000107981 0.000006434 0.000111399 7 1 -0.000009792 -0.000003839 0.000005316 8 1 0.000034214 0.000006637 0.000016003 9 1 0.000031315 0.000001798 0.000015898 10 1 0.000006376 -0.000000613 0.000008961 11 6 0.000080958 0.000015260 0.000059114 12 1 -0.000007200 0.000006096 0.000005007 13 6 0.000067581 0.000022092 0.000065293 14 1 0.000001254 0.000000551 0.000004476 15 1 0.000009076 0.000003939 0.000007411 16 1 0.000012187 0.000001610 0.000005605 17 16 -0.000488523 -0.000060819 -0.000489904 18 8 -0.000190028 -0.000002402 -0.000098497 19 8 -0.000373516 -0.000115969 -0.000353389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489904 RMS 0.000138918 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012497951 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 12.81350 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499965 1.546804 -0.139560 2 6 0 1.733236 0.092044 -0.168251 3 6 0 1.090134 -0.719336 0.899126 4 6 0 0.251695 -0.002074 1.875748 5 6 0 0.080027 1.333195 1.829917 6 6 0 0.724237 2.131165 0.793543 7 1 0 1.983902 2.129907 -0.924132 8 1 0 -0.218343 -0.611761 2.647968 9 1 0 -0.533375 1.861601 2.557941 10 1 0 0.550940 3.205823 0.808469 11 6 0 1.247306 -2.050103 0.995474 12 1 0 1.848061 -2.634071 0.313046 13 6 0 2.492570 -0.449558 -1.135208 14 1 0 2.959226 0.130307 -1.918008 15 1 0 2.697219 -1.507208 -1.215846 16 1 0 0.778035 -2.650731 1.761039 17 16 0 -1.949480 -0.229741 -0.789010 18 8 0 -2.073794 -1.620426 -0.619173 19 8 0 -1.505191 0.672399 -1.771913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473623 0.000000 3 C 2.526306 1.487014 0.000000 4 C 2.831725 2.526212 1.473510 0.000000 5 C 2.437353 2.875105 2.469730 1.347039 0.000000 6 C 1.346815 2.470048 2.875827 2.438272 1.458024 7 H 1.090760 2.187938 3.498753 3.922398 3.441551 8 H 3.922027 3.497869 2.186808 1.090403 2.130982 9 H 3.392651 3.962446 3.471121 2.134246 1.088804 10 H 2.133483 3.470940 3.963057 3.394000 2.184457 11 C 3.780195 2.485795 1.343475 2.441422 3.674988 12 H 4.219685 2.770656 2.141064 3.452221 4.600656 13 C 2.441730 1.343476 2.485583 3.779897 4.217883 14 H 2.701627 2.136860 3.485921 4.662707 4.876851 15 H 3.452362 2.141104 2.770663 4.219475 4.918766 16 H 4.663985 3.486744 2.137893 2.702883 4.045198 17 S 3.934027 3.748504 3.511233 3.463804 3.663393 18 O 4.799284 4.198733 3.623208 3.775128 4.400098 19 O 3.529890 3.660048 3.975812 4.104508 3.990331 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.442527 5.012636 0.000000 9 H 2.183427 4.305055 2.494968 0.000000 10 H 1.088644 2.492565 4.306913 2.458318 0.000000 11 C 4.218693 4.658319 2.635847 4.573133 5.305153 12 H 4.919485 4.923875 3.716400 5.560742 6.002694 13 C 3.675216 2.637600 4.657014 5.304446 4.572704 14 H 4.043652 2.436688 5.612108 5.935467 4.763646 15 H 4.600876 3.717865 4.922539 6.002256 5.560308 16 H 4.879085 5.614157 2.436557 4.766129 5.937861 17 S 3.902194 4.588866 3.867246 4.192988 4.539509 18 O 4.888679 5.533796 3.890284 4.958977 5.676273 19 O 3.698637 3.875156 4.779162 4.594155 4.159841 11 12 13 14 15 11 C 0.000000 12 H 1.080571 0.000000 13 C 2.941468 2.699061 0.000000 14 H 4.021596 3.722106 1.080179 0.000000 15 H 2.699429 2.080481 1.080281 1.800871 0.000000 16 H 1.080305 1.800532 4.021572 5.101682 3.721929 17 S 4.088708 4.627812 4.460939 5.049719 4.837966 18 O 3.717716 4.156616 4.742247 5.484827 4.809511 19 O 4.758853 5.150154 4.200747 4.499581 4.766565 16 17 18 19 16 H 0.000000 17 S 4.450088 0.000000 18 O 3.854850 1.406522 0.000000 19 O 5.360789 1.406182 2.628529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918971 0.7588537 0.6994249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7999601047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954281267E-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=2.27D-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 6 0.000009129 0.000014121 0.000048000 2 6 0.000061729 0.000017444 0.000068894 3 6 0.000119730 0.000016717 0.000112819 4 6 0.000244424 0.000023069 0.000187677 5 6 0.000227372 0.000036892 0.000180218 6 6 0.000093443 0.000001940 0.000102228 7 1 -0.000011655 -0.000004980 0.000005891 8 1 0.000034036 0.000007095 0.000013933 9 1 0.000030738 0.000001429 0.000013998 10 1 0.000004841 -0.000001310 0.000008250 11 6 0.000072709 0.000013975 0.000054317 12 1 -0.000008343 0.000006655 0.000005553 13 6 0.000062653 0.000020274 0.000062240 14 1 0.000000802 0.000000212 0.000004420 15 1 0.000008809 0.000004383 0.000007326 16 1 0.000011620 0.000001547 0.000004891 17 16 -0.000429101 -0.000047836 -0.000453793 18 8 -0.000182576 -0.000000091 -0.000096076 19 8 -0.000350359 -0.000111535 -0.000330785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453793 RMS 0.000128315 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015256087 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.11859 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500598 1.547249 -0.137391 2 6 0 1.736783 0.092939 -0.164439 3 6 0 1.097298 -0.718253 0.905249 4 6 0 0.265715 -0.000286 1.887185 5 6 0 0.092863 1.334795 1.840979 6 6 0 0.729396 2.131946 0.799236 7 1 0 1.978980 2.129783 -0.925791 8 1 0 -0.198840 -0.609366 2.663182 9 1 0 -0.515839 1.863654 2.572599 10 1 0 0.554413 3.206351 0.813313 11 6 0 1.251334 -2.049592 0.998741 12 1 0 1.846528 -2.634224 0.312019 13 6 0 2.496158 -0.448335 -1.131554 14 1 0 2.960288 0.131392 -1.915953 15 1 0 2.703568 -1.505571 -1.210583 16 1 0 0.784817 -2.650061 1.766100 17 16 0 -1.958598 -0.230796 -0.798555 18 8 0 -2.081901 -1.620845 -0.623305 19 8 0 -1.520143 0.668170 -1.786924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473612 0.000000 3 C 2.526312 1.487013 0.000000 4 C 2.831732 2.526240 1.473501 0.000000 5 C 2.437376 2.875132 2.469714 1.347017 0.000000 6 C 1.346808 2.470029 2.875800 2.438246 1.458030 7 H 1.090765 2.187933 3.498768 3.922410 3.441578 8 H 3.922026 3.497901 2.186815 1.090396 2.130932 9 H 3.392665 3.962463 3.471096 2.134219 1.088796 10 H 2.133477 3.470927 3.963041 3.393975 2.184456 11 C 3.780237 2.485777 1.343477 2.441400 3.674983 12 H 4.219758 2.770645 2.141077 3.452209 4.600671 13 C 2.441692 1.343481 2.485605 3.780001 4.217978 14 H 2.701597 2.136877 3.485945 4.662823 4.876971 15 H 3.452331 2.141104 2.770689 4.219618 4.918892 16 H 4.664015 3.486727 2.137894 2.702857 4.045181 17 S 3.945202 3.763342 3.532572 3.494839 3.691437 18 O 4.806998 4.210696 3.641216 3.800009 4.420193 19 O 3.552269 3.683872 4.002619 4.139468 4.025898 6 7 8 9 10 6 C 0.000000 7 H 2.130066 0.000000 8 H 3.442485 5.012640 0.000000 9 H 2.183439 4.305076 2.494899 0.000000 10 H 1.088653 2.492564 4.306867 2.458325 0.000000 11 C 4.218705 4.658375 2.635834 4.573120 5.305188 12 H 4.919526 4.923969 3.716389 5.560747 6.002764 13 C 3.675221 2.637519 4.657142 5.304543 4.572703 14 H 4.043679 2.436586 5.612245 5.935595 4.763664 15 H 4.600897 3.717786 4.922724 6.002393 5.560327 16 H 4.879086 5.614197 2.436549 4.766106 5.937883 17 S 3.919285 4.592716 3.901755 4.222909 4.552727 18 O 4.900046 5.536196 3.920460 4.980772 5.684703 19 O 3.727102 3.888666 4.814704 4.630685 4.184182 11 12 13 14 15 11 C 0.000000 12 H 1.080573 0.000000 13 C 2.941388 2.698894 0.000000 14 H 4.021524 3.721956 1.080177 0.000000 15 H 2.699269 2.080070 1.080283 1.800861 0.000000 16 H 1.080297 1.800509 4.021528 5.101634 3.721841 17 S 4.103895 4.635604 4.472478 5.057192 4.850835 18 O 3.731664 4.163451 4.753075 5.492262 4.822747 19 O 4.777786 5.161961 4.219806 4.514315 4.785086 16 17 18 19 16 H 0.000000 17 S 4.467284 0.000000 18 O 3.871255 1.406468 0.000000 19 O 5.380285 1.406149 2.628530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903700 0.7518787 0.6941820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3979115124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128639993566E-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 6 -0.000002040 0.000012002 0.000041969 2 6 0.000053555 0.000016064 0.000063809 3 6 0.000109970 0.000014663 0.000107280 4 6 0.000233124 0.000020361 0.000177628 5 6 0.000215239 0.000035382 0.000168285 6 6 0.000080331 -0.000002225 0.000093938 7 1 -0.000013281 -0.000006119 0.000006661 8 1 0.000033789 0.000007593 0.000011723 9 1 0.000030145 0.000001081 0.000012037 10 1 0.000003480 -0.000002011 0.000007662 11 6 0.000064771 0.000012957 0.000049616 12 1 -0.000009429 0.000007256 0.000006159 13 6 0.000057912 0.000018625 0.000059171 14 1 0.000000397 -0.000000113 0.000004376 15 1 0.000008470 0.000004888 0.000007198 16 1 0.000011045 0.000001497 0.000004165 17 16 -0.000372683 -0.000035768 -0.000419953 18 8 -0.000175492 0.000001737 -0.000093336 19 8 -0.000329301 -0.000107869 -0.000308389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419953 RMS 0.000118387 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018504773 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42369 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500644 1.547585 -0.135463 2 6 0 1.740108 0.093787 -0.160668 3 6 0 1.104418 -0.717209 0.911427 4 6 0 0.280028 0.001498 1.898858 5 6 0 0.105838 1.336370 1.852205 6 6 0 0.734160 2.132631 0.804802 7 1 0 1.973063 2.129492 -0.927919 8 1 0 -0.178650 -0.606927 2.678847 9 1 0 -0.497911 1.865710 2.587559 10 1 0 0.557248 3.206743 0.817900 11 6 0 1.255159 -2.049129 1.001972 12 1 0 1.844509 -2.634443 0.310803 13 6 0 2.499713 -0.447107 -1.127821 14 1 0 2.961188 0.132476 -1.913890 15 1 0 2.710196 -1.503870 -1.205055 16 1 0 0.791529 -2.649431 1.771200 17 16 0 -1.967112 -0.231761 -0.807949 18 8 0 -2.090272 -1.621127 -0.627617 19 8 0 -1.535183 0.663914 -1.802131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473603 0.000000 3 C 2.526314 1.487012 0.000000 4 C 2.831740 2.526262 1.473492 0.000000 5 C 2.437400 2.875153 2.469698 1.346997 0.000000 6 C 1.346802 2.470010 2.875769 2.438221 1.458037 7 H 1.090771 2.187929 3.498777 3.922422 3.441607 8 H 3.922027 3.497926 2.186825 1.090390 2.130886 9 H 3.392680 3.962474 3.471073 2.134194 1.088789 10 H 2.133472 3.470914 3.963021 3.393952 2.184456 11 C 3.780261 2.485759 1.343478 2.441385 3.674975 12 H 4.219805 2.770636 2.141091 3.452204 4.600680 13 C 2.441661 1.343484 2.485625 3.780084 4.218054 14 H 2.701578 2.136894 3.485968 4.662920 4.877074 15 H 3.452306 2.141103 2.770713 4.219731 4.918992 16 H 4.664027 3.486712 2.137894 2.702842 4.045163 17 S 3.955204 3.777358 3.553338 3.525741 3.719217 18 O 4.814315 4.222651 3.659477 3.825482 4.440631 19 O 3.574200 3.707691 4.029689 4.175057 4.061935 6 7 8 9 10 6 C 0.000000 7 H 2.130074 0.000000 8 H 3.442448 5.012646 0.000000 9 H 2.183454 4.305100 2.494834 0.000000 10 H 1.088662 2.492566 4.306825 2.458337 0.000000 11 C 4.218700 4.658405 2.635843 4.573107 5.305200 12 H 4.919543 4.924026 3.716400 5.560749 6.002803 13 C 3.675222 2.637458 4.657241 5.304613 4.572704 14 H 4.043706 2.436514 5.612355 5.935698 4.763688 15 H 4.600911 3.717726 4.922868 6.002495 5.560342 16 H 4.879071 5.614211 2.436575 4.766089 5.937881 17 S 3.935503 4.595093 3.936635 4.252930 4.564984 18 O 4.911205 5.537870 3.951659 5.003099 5.692732 19 O 3.755415 3.901276 4.851225 4.667936 4.208183 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 C 2.941327 2.698772 0.000000 14 H 4.021465 3.721836 1.080176 0.000000 15 H 2.699149 2.079767 1.080285 1.800853 0.000000 16 H 1.080290 1.800486 4.021497 5.101598 3.721785 17 S 4.118455 4.642515 4.483438 5.063982 4.863452 18 O 3.745752 4.170125 4.764083 5.499715 4.836494 19 O 4.796833 5.173583 4.239038 4.529047 4.804064 16 17 18 19 16 H 0.000000 17 S 4.484110 0.000000 18 O 3.887996 1.406423 0.000000 19 O 5.400049 1.406127 2.628500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889032 0.7450704 0.6890480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0023967222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129277858938E-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 6 -0.000011578 0.000010144 0.000036858 2 6 0.000046140 0.000014917 0.000059015 3 6 0.000100589 0.000012765 0.000101882 4 6 0.000221871 0.000017854 0.000167428 5 6 0.000203501 0.000034140 0.000156343 6 6 0.000068541 -0.000006087 0.000086475 7 1 -0.000014695 -0.000007253 0.000007594 8 1 0.000033490 0.000008126 0.000009401 9 1 0.000029551 0.000000758 0.000010038 10 1 0.000002284 -0.000002712 0.000007187 11 6 0.000057181 0.000012197 0.000045044 12 1 -0.000010462 0.000007901 0.000006821 13 6 0.000053369 0.000017127 0.000056121 14 1 0.000000038 -0.000000423 0.000004343 15 1 0.000008073 0.000005441 0.000007031 16 1 0.000010469 0.000001459 0.000003438 17 16 -0.000319760 -0.000024758 -0.000388642 18 8 -0.000168667 0.000003282 -0.000090339 19 8 -0.000309936 -0.000104878 -0.000286039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388642 RMS 0.000109159 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022288767 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72878 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500115 1.547813 -0.133763 2 6 0 1.743210 0.094592 -0.156941 3 6 0 1.111482 -0.716199 0.917648 4 6 0 0.294617 0.003283 1.910743 5 6 0 0.118943 1.337924 1.863572 6 6 0 0.738532 2.133224 0.810242 7 1 0 1.966177 2.129033 -0.930484 8 1 0 -0.157798 -0.604438 2.694921 9 1 0 -0.479609 1.867777 2.602787 10 1 0 0.559455 3.206999 0.822243 11 6 0 1.258755 -2.048710 1.005156 12 1 0 1.841978 -2.634724 0.309395 13 6 0 2.503227 -0.445868 -1.124015 14 1 0 2.961928 0.133561 -1.911818 15 1 0 2.717084 -1.502098 -1.199279 16 1 0 0.798138 -2.648838 1.776318 17 16 0 -1.974986 -0.232643 -0.817181 18 8 0 -2.098921 -1.621278 -0.632104 19 8 0 -1.550325 0.659631 -1.817514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473595 0.000000 3 C 2.526311 1.487012 0.000000 4 C 2.831749 2.526277 1.473486 0.000000 5 C 2.437424 2.875167 2.469681 1.346979 0.000000 6 C 1.346797 2.469988 2.875732 2.438198 1.458045 7 H 1.090777 2.187929 3.498777 3.922435 3.441638 8 H 3.922029 3.497941 2.186838 1.090385 2.130844 9 H 3.392697 3.962475 3.471051 2.134172 1.088783 10 H 2.133469 3.470901 3.962994 3.393932 2.184459 11 C 3.780260 2.485742 1.343478 2.441378 3.674961 12 H 4.219819 2.770630 2.141106 3.452205 4.600679 13 C 2.441638 1.343486 2.485643 3.780139 4.218103 14 H 2.701571 2.136911 3.485989 4.662992 4.877153 15 H 3.452289 2.141103 2.770736 4.219805 4.919056 16 H 4.664017 3.486698 2.137894 2.702841 4.045143 17 S 3.964014 3.790512 3.573478 3.556449 3.746686 18 O 4.821259 4.234615 3.677987 3.851532 4.461411 19 O 3.595701 3.731508 4.056999 4.211236 4.098406 6 7 8 9 10 6 C 0.000000 7 H 2.130084 0.000000 8 H 3.442414 5.012654 0.000000 9 H 2.183471 4.305128 2.494775 0.000000 10 H 1.088672 2.492574 4.306789 2.458355 0.000000 11 C 4.218672 4.658400 2.635877 4.573096 5.305182 12 H 4.919529 4.924034 3.716436 5.560749 6.002800 13 C 3.675216 2.637422 4.657303 5.304650 4.572703 14 H 4.043731 2.436483 5.612431 5.935768 4.763716 15 H 4.600914 3.717691 4.922960 6.002551 5.560352 16 H 4.879034 5.614191 2.436640 4.766078 5.937850 17 S 3.950824 4.595989 3.971809 4.283001 4.576270 18 O 4.922173 5.538853 3.983845 5.025952 5.700382 19 O 3.783576 3.913023 4.888668 4.705859 4.231852 11 12 13 14 15 11 C 0.000000 12 H 1.080576 0.000000 13 C 2.941289 2.698704 0.000000 14 H 4.021423 3.721757 1.080175 0.000000 15 H 2.699082 2.079603 1.080288 1.800845 0.000000 16 H 1.080283 1.800463 4.021484 5.101576 3.721767 17 S 4.132323 4.648481 4.493774 5.070055 4.875761 18 O 3.759961 4.176623 4.775284 5.507207 4.850753 19 O 4.815964 5.185001 4.258446 4.543796 4.823492 16 17 18 19 16 H 0.000000 17 S 4.500494 0.000000 18 O 3.905038 1.406386 0.000000 19 O 5.420044 1.406114 2.628441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875067 0.7384316 0.6840247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6137393660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870742168E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 6 -0.000019662 0.000008524 0.000032554 2 6 0.000039450 0.000013979 0.000054503 3 6 0.000091629 0.000011003 0.000096679 4 6 0.000210803 0.000015534 0.000157205 5 6 0.000192222 0.000033147 0.000144503 6 6 0.000057988 -0.000009660 0.000079768 7 1 -0.000015913 -0.000008376 0.000008662 8 1 0.000033152 0.000008696 0.000006994 9 1 0.000028963 0.000000456 0.000008017 10 1 0.000001237 -0.000003413 0.000006809 11 6 0.000049978 0.000011691 0.000040629 12 1 -0.000011445 0.000008588 0.000007538 13 6 0.000049040 0.000015761 0.000053112 14 1 -0.000000281 -0.000000721 0.000004315 15 1 0.000007624 0.000006037 0.000006835 16 1 0.000009899 0.000001432 0.000002717 17 16 -0.000270781 -0.000014977 -0.000360036 18 8 -0.000161999 0.000004735 -0.000087146 19 8 -0.000291904 -0.000102437 -0.000263658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360036 RMS 0.000100644 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026656285 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03387 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499022 1.547934 -0.132279 2 6 0 1.746087 0.095357 -0.153259 3 6 0 1.118476 -0.715220 0.923902 4 6 0 0.309471 0.005074 1.922816 5 6 0 0.132169 1.339462 1.875060 6 6 0 0.742519 2.133727 0.815560 7 1 0 1.958349 2.128405 -0.933453 8 1 0 -0.136302 -0.601892 2.711365 9 1 0 -0.460944 1.869864 2.618249 10 1 0 0.561048 3.207124 0.826353 11 6 0 1.262096 -2.048331 1.008284 12 1 0 1.838910 -2.635061 0.307795 13 6 0 2.506695 -0.444615 -1.120143 14 1 0 2.962511 0.134652 -1.909738 15 1 0 2.724213 -1.500250 -1.193272 16 1 0 0.804607 -2.648277 1.781439 17 16 0 -1.982195 -0.233456 -0.826246 18 8 0 -2.107858 -1.621310 -0.636755 19 8 0 -1.565570 0.655328 -1.833041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473588 0.000000 3 C 2.526301 1.487013 0.000000 4 C 2.831760 2.526283 1.473480 0.000000 5 C 2.437449 2.875171 2.469661 1.346963 0.000000 6 C 1.346792 2.469962 2.875688 2.438178 1.458055 7 H 1.090783 2.187931 3.498765 3.922449 3.441672 8 H 3.922034 3.497945 2.186856 1.090381 2.130807 9 H 3.392714 3.962463 3.471028 2.134152 1.088778 10 H 2.133467 3.470886 3.962956 3.393913 2.184464 11 C 3.780230 2.485724 1.343477 2.441380 3.674939 12 H 4.219791 2.770626 2.141121 3.452215 4.600665 13 C 2.441624 1.343487 2.485658 3.780160 4.218120 14 H 2.701579 2.136926 3.486010 4.663034 4.877202 15 H 3.452278 2.141102 2.770756 4.219833 4.919077 16 H 4.663980 3.486684 2.137894 2.702854 4.045120 17 S 3.971625 3.802778 3.592948 3.586917 3.773812 18 O 4.827854 4.246599 3.696739 3.878145 4.482533 19 O 3.616774 3.755304 4.084512 4.247949 4.135259 6 7 8 9 10 6 C 0.000000 7 H 2.130098 0.000000 8 H 3.442385 5.012662 0.000000 9 H 2.183491 4.305160 2.494722 0.000000 10 H 1.088682 2.492589 4.306759 2.458378 0.000000 11 C 4.218615 4.658351 2.635942 4.573085 5.305127 12 H 4.919475 4.923979 3.716502 5.560743 6.002746 13 C 3.675202 2.637417 4.657319 5.304645 4.572699 14 H 4.043750 2.436499 5.612463 5.935796 4.763749 15 H 4.600903 3.717686 4.922986 6.002548 5.560354 16 H 4.878969 5.614129 2.436753 4.766074 5.937779 17 S 3.965242 4.595407 4.007213 4.313085 4.586584 18 O 4.932967 5.539172 4.016983 5.049323 5.707671 19 O 3.811564 3.923929 4.926970 4.744394 4.255178 11 12 13 14 15 11 C 0.000000 12 H 1.080578 0.000000 13 C 2.941280 2.698703 0.000000 14 H 4.021402 3.721726 1.080176 0.000000 15 H 2.699079 2.079607 1.080290 1.800837 0.000000 16 H 1.080278 1.800439 4.021493 5.101572 3.721795 17 S 4.145443 4.653450 4.503453 5.075389 4.887714 18 O 3.774267 4.182922 4.786686 5.514755 4.865519 19 O 4.835141 5.196183 4.278017 4.558563 4.843351 16 17 18 19 16 H 0.000000 17 S 4.516376 0.000000 18 O 3.922343 1.406356 0.000000 19 O 5.440221 1.406111 2.628355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861904 0.7319645 0.6791131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2322903330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421457279E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=8.40D-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=9.26D-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 6 -0.000026449 0.000007118 0.000028955 2 6 0.000033428 0.000013225 0.000050254 3 6 0.000083128 0.000009360 0.000091713 4 6 0.000200016 0.000013396 0.000147063 5 6 0.000181473 0.000032391 0.000132863 6 6 0.000048590 -0.000012969 0.000073763 7 1 -0.000016958 -0.000009486 0.000009842 8 1 0.000032792 0.000009294 0.000004521 9 1 0.000028393 0.000000176 0.000005989 10 1 0.000000329 -0.000004109 0.000006521 11 6 0.000043190 0.000011425 0.000036399 12 1 -0.000012380 0.000009319 0.000008308 13 6 0.000044922 0.000014516 0.000050164 14 1 -0.000000562 -0.000001005 0.000004295 15 1 0.000007136 0.000006663 0.000006618 16 1 0.000009343 0.000001416 0.000002010 17 16 -0.000226135 -0.000006605 -0.000334158 18 8 -0.000155395 0.000006240 -0.000083815 19 8 -0.000274863 -0.000100366 -0.000241307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334158 RMS 0.000092842 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031736787 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33896 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497377 1.547950 -0.130999 2 6 0 1.748739 0.096084 -0.149625 3 6 0 1.125389 -0.714269 0.930178 4 6 0 0.324578 0.006879 1.935055 5 6 0 0.145511 1.340993 1.886650 6 6 0 0.746128 2.134144 0.820757 7 1 0 1.949603 2.127606 -0.936797 8 1 0 -0.114182 -0.599280 2.728141 9 1 0 -0.441924 1.871981 2.633913 10 1 0 0.562039 3.207118 0.830242 11 6 0 1.265161 -2.047986 1.011346 12 1 0 1.835279 -2.635448 0.306004 13 6 0 2.510108 -0.443343 -1.116212 14 1 0 2.962936 0.135753 -1.907653 15 1 0 2.731562 -1.498318 -1.187051 16 1 0 0.810906 -2.647742 1.786547 17 16 0 -1.988726 -0.234212 -0.835148 18 8 0 -2.117084 -1.621230 -0.641563 19 8 0 -1.580903 0.651011 -1.848667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473582 0.000000 3 C 2.526283 1.487014 0.000000 4 C 2.831773 2.526279 1.473476 0.000000 5 C 2.437474 2.875162 2.469636 1.346948 0.000000 6 C 1.346788 2.469931 2.875633 2.438159 1.458066 7 H 1.090789 2.187937 3.498739 3.922465 3.441710 8 H 3.922040 3.497934 2.186877 1.090378 2.130776 9 H 3.392731 3.962436 3.471004 2.134135 1.088775 10 H 2.133467 3.470869 3.962906 3.393895 2.184471 11 C 3.780162 2.485706 1.343475 2.441394 3.674908 12 H 4.219712 2.770623 2.141137 3.452234 4.600635 13 C 2.441621 1.343486 2.485670 3.780142 4.218098 14 H 2.701603 2.136939 3.486029 4.663041 4.877215 15 H 3.452275 2.141100 2.770773 4.219804 4.919043 16 H 4.663909 3.486670 2.137893 2.702884 4.045093 17 S 3.978045 3.814142 3.611723 3.617116 3.800582 18 O 4.834119 4.258610 3.715720 3.905306 4.503994 19 O 3.637401 3.779048 4.112175 4.285127 4.172430 6 7 8 9 10 6 C 0.000000 7 H 2.130116 0.000000 8 H 3.442361 5.012673 0.000000 9 H 2.183514 4.305197 2.494679 0.000000 10 H 1.088693 2.492611 4.306734 2.458406 0.000000 11 C 4.218522 4.658249 2.636043 4.573073 5.305025 12 H 4.919373 4.923851 3.716602 5.560731 6.002628 13 C 3.675175 2.637448 4.657281 5.304588 4.572693 14 H 4.043764 2.436572 5.612443 5.935771 4.763786 15 H 4.600872 3.717715 4.922932 6.002474 5.560344 16 H 4.878870 5.614016 2.436921 4.766078 5.937662 17 S 3.978763 4.593360 4.042799 4.343159 4.595941 18 O 4.943601 5.538852 4.051038 5.073207 5.714617 19 O 3.839346 3.933994 4.966052 4.783468 4.278134 11 12 13 14 15 11 C 0.000000 12 H 1.080580 0.000000 13 C 2.941305 2.698781 0.000000 14 H 4.021406 3.721753 1.080178 0.000000 15 H 2.699152 2.079809 1.080293 1.800829 0.000000 16 H 1.080274 1.800416 4.021526 5.101586 3.721879 17 S 4.157775 4.657379 4.512454 5.079970 4.899278 18 O 3.788642 4.188997 4.798293 5.522370 4.880782 19 O 4.854311 5.207084 4.297729 4.573340 4.863610 16 17 18 19 16 H 0.000000 17 S 4.531705 0.000000 18 O 3.939869 1.406333 0.000000 19 O 5.460522 1.406115 2.628245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849638 0.7256705 0.6743139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8584075697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932733296E-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=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032087 0.000005903 0.000025966 2 6 0.000028033 0.000012640 0.000046266 3 6 0.000075090 0.000007819 0.000087008 4 6 0.000189597 0.000011421 0.000137082 5 6 0.000171297 0.000031857 0.000121496 6 6 0.000040277 -0.000016031 0.000068418 7 1 -0.000017848 -0.000010583 0.000011117 8 1 0.000032419 0.000009917 0.000002001 9 1 0.000027851 -0.000000085 0.000003963 10 1 -0.000000452 -0.000004803 0.000006313 11 6 0.000036864 0.000011395 0.000032393 12 1 -0.000013268 0.000010094 0.000009131 13 6 0.000041022 0.000013374 0.000047294 14 1 -0.000000810 -0.000001278 0.000004278 15 1 0.000006617 0.000007314 0.000006386 16 1 0.000008807 0.000001407 0.000001324 17 16 -0.000186099 0.000000187 -0.000310932 18 8 -0.000148787 0.000007931 -0.000080409 19 8 -0.000258521 -0.000098480 -0.000219094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310932 RMS 0.000085733 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037562936 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64405 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495193 1.547862 -0.129914 2 6 0 1.751164 0.096776 -0.146042 3 6 0 1.132211 -0.713340 0.936467 4 6 0 0.339930 0.008706 1.947439 5 6 0 0.158967 1.342525 1.898325 6 6 0 0.749368 2.134479 0.825835 7 1 0 1.939963 2.126632 -0.940492 8 1 0 -0.091451 -0.596591 2.745213 9 1 0 -0.422553 1.874140 2.649752 10 1 0 0.562444 3.206984 0.833923 11 6 0 1.267927 -2.047668 1.014337 12 1 0 1.831064 -2.635878 0.304025 13 6 0 2.513461 -0.442048 -1.112229 14 1 0 2.963203 0.136865 -1.905564 15 1 0 2.739113 -1.496296 -1.180632 16 1 0 0.817005 -2.647225 1.791630 17 16 0 -1.994583 -0.234928 -0.843897 18 8 0 -2.126597 -1.621051 -0.646517 19 8 0 -1.596298 0.646694 -1.864340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473578 0.000000 3 C 2.526253 1.487016 0.000000 4 C 2.831789 2.526262 1.473473 0.000000 5 C 2.437501 2.875138 2.469606 1.346934 0.000000 6 C 1.346785 2.469893 2.875565 2.438144 1.458080 7 H 1.090794 2.187947 3.498696 3.922482 3.441751 8 H 3.922049 3.497906 2.186903 1.090375 2.130751 9 H 3.392749 3.962390 3.470978 2.134120 1.088772 10 H 2.133469 3.470848 3.962839 3.393879 2.184480 11 C 3.780052 2.485686 1.343471 2.441420 3.674865 12 H 4.219573 2.770622 2.141152 3.452262 4.600586 13 C 2.441630 1.343482 2.485680 3.780077 4.218030 14 H 2.701647 2.136951 3.486046 4.663005 4.877183 15 H 3.452281 2.141098 2.770787 4.219708 4.918946 16 H 4.663799 3.486656 2.137890 2.702933 4.045059 17 S 3.983296 3.824611 3.629796 3.647035 3.826999 18 O 4.840068 4.270648 3.734918 3.932998 4.525794 19 O 3.657548 3.802691 4.139924 4.322692 4.209843 6 7 8 9 10 6 C 0.000000 7 H 2.130138 0.000000 8 H 3.442343 5.012685 0.000000 9 H 2.183540 4.305239 2.494645 0.000000 10 H 1.088703 2.492643 4.306715 2.458440 0.000000 11 C 4.218387 4.658086 2.636184 4.573061 5.304868 12 H 4.919213 4.923635 3.716740 5.560710 6.002435 13 C 3.675134 2.637520 4.657178 5.304471 4.572681 14 H 4.043768 2.436710 5.612361 5.935686 4.763828 15 H 4.600817 3.717784 4.922786 6.002318 5.560321 16 H 4.878732 5.613843 2.437153 4.766091 5.937489 17 S 3.991411 4.589875 4.078532 4.373217 4.604371 18 O 4.954089 5.537911 4.085973 5.097599 5.721239 19 O 3.866872 3.943204 5.005826 4.822999 4.300683 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 C 2.941369 2.698950 0.000000 14 H 4.021438 3.721845 1.080180 0.000000 15 H 2.699312 2.080242 1.080295 1.800822 0.000000 16 H 1.080271 1.800392 4.021587 5.101624 3.722026 17 S 4.169297 4.660243 4.520770 5.083798 4.910430 18 O 3.803056 4.194817 4.810101 5.530057 4.896527 19 O 4.873412 5.217652 4.317539 4.588101 4.884225 16 17 18 19 16 H 0.000000 17 S 4.546450 0.000000 18 O 3.957574 1.406316 0.000000 19 O 5.480880 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838361 0.7195493 0.6696261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4924242812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\__Transition Structures-20171201T125916Z-001\__Transition Structures\Ex3\ex3extexoIRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407172814E-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 6 -0.000036689 0.000004880 0.000023532 2 6 0.000023223 0.000012195 0.000042514 3 6 0.000067538 0.000006381 0.000082589 4 6 0.000179598 0.000009599 0.000127312 5 6 0.000161702 0.000031532 0.000110452 6 6 0.000032976 -0.000018874 0.000063678 7 1 -0.000018606 -0.000011667 0.000012472 8 1 0.000032034 0.000010551 -0.000000529 9 1 0.000027340 -0.000000333 0.000001945 10 1 -0.000001118 -0.000005490 0.000006174 11 6 0.000031015 0.000011579 0.000028629 12 1 -0.000014112 0.000010908 0.000010002 13 6 0.000037330 0.000012316 0.000044508 14 1 -0.000001029 -0.000001542 0.000004268 15 1 0.000006071 0.000007985 0.000006139 16 1 0.000008304 0.000001407 0.000000669 17 16 -0.000150836 0.000005255 -0.000290146 18 8 -0.000142121 0.000009859 -0.000076975 19 8 -0.000242618 -0.000096542 -0.000197234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290146 RMS 0.000079272 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044128641 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.94915 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 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 -0.02268 -14.94915 2 -0.02263 -14.64405 3 -0.02258 -14.33896 4 -0.02252 -14.03387 5 -0.02246 -13.72878 6 -0.02240 -13.42369 7 -0.02233 -13.11859 8 -0.02226 -12.81350 9 -0.02218 -12.50840 10 -0.02209 -12.20331 11 -0.02200 -11.89821 12 -0.02191 -11.59312 13 -0.02180 -11.28802 14 -0.02169 -10.98293 15 -0.02157 -10.67784 16 -0.02144 -10.37274 17 -0.02131 -10.06765 18 -0.02116 -9.76256 19 -0.02100 -9.45746 20 -0.02083 -9.15236 21 -0.02064 -8.84726 22 -0.02044 -8.54216 23 -0.02022 -8.23706 24 -0.01998 -7.93196 25 -0.01972 -7.62685 26 -0.01944 -7.32176 27 -0.01913 -7.01666 28 -0.01880 -6.71157 29 -0.01843 -6.40649 30 -0.01803 -6.10141 31 -0.01759 -5.79634 32 -0.01712 -5.49127 33 -0.01659 -5.18619 34 -0.01602 -4.88111 35 -0.01540 -4.57603 36 -0.01471 -4.27094 37 -0.01396 -3.96584 38 -0.01314 -3.66074 39 -0.01224 -3.35563 40 -0.01126 -3.05053 41 -0.01021 -2.74542 42 -0.00906 -2.44032 43 -0.00784 -2.13523 44 -0.00654 -1.83014 45 -0.00518 -1.52508 46 -0.00380 -1.22002 47 -0.00246 -0.91499 48 -0.00126 -0.60998 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30506 52 -0.00199 0.61010 53 -0.00469 0.91517 54 -0.00846 1.22025 55 -0.01299 1.52531 56 -0.01785 1.83034 57 -0.02261 2.13528 58 -0.02691 2.43997 59 -0.03053 2.74427 60 -0.03345 3.04836 61 -0.03573 3.35250 62 -0.03745 3.65633 63 -0.03870 3.95967 64 -0.03963 4.26321 65 -0.04034 4.56726 66 -0.04089 4.87164 67 -0.04131 5.17625 68 -0.04161 5.48101 69 -0.04179 5.78569 70 -0.04188 6.08682 -------------------------------------------------------------------------- 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 6 0 1.495193 1.547862 -0.129914 2 6 0 1.751164 0.096776 -0.146042 3 6 0 1.132211 -0.713340 0.936467 4 6 0 0.339930 0.008706 1.947439 5 6 0 0.158967 1.342525 1.898325 6 6 0 0.749368 2.134479 0.825835 7 1 0 1.939963 2.126632 -0.940492 8 1 0 -0.091451 -0.596591 2.745213 9 1 0 -0.422553 1.874140 2.649752 10 1 0 0.562444 3.206984 0.833923 11 6 0 1.267927 -2.047668 1.014337 12 1 0 1.831064 -2.635878 0.304025 13 6 0 2.513461 -0.442048 -1.112229 14 1 0 2.963203 0.136865 -1.905564 15 1 0 2.739113 -1.496296 -1.180632 16 1 0 0.817005 -2.647225 1.791630 17 16 0 -1.994583 -0.234928 -0.843897 18 8 0 -2.126597 -1.621051 -0.646517 19 8 0 -1.596298 0.646694 -1.864340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473578 0.000000 3 C 2.526253 1.487016 0.000000 4 C 2.831789 2.526262 1.473473 0.000000 5 C 2.437501 2.875138 2.469606 1.346934 0.000000 6 C 1.346785 2.469893 2.875565 2.438144 1.458080 7 H 1.090794 2.187947 3.498696 3.922482 3.441751 8 H 3.922049 3.497906 2.186903 1.090375 2.130751 9 H 3.392749 3.962390 3.470978 2.134120 1.088772 10 H 2.133469 3.470848 3.962839 3.393879 2.184480 11 C 3.780052 2.485686 1.343471 2.441420 3.674865 12 H 4.219573 2.770622 2.141152 3.452262 4.600586 13 C 2.441630 1.343482 2.485680 3.780077 4.218030 14 H 2.701647 2.136951 3.486046 4.663005 4.877183 15 H 3.452281 2.141098 2.770787 4.219708 4.918946 16 H 4.663799 3.486656 2.137890 2.702933 4.045059 17 S 3.983296 3.824611 3.629796 3.647035 3.826999 18 O 4.840068 4.270648 3.734918 3.932998 4.525794 19 O 3.657548 3.802691 4.139924 4.322692 4.209843 6 7 8 9 10 6 C 0.000000 7 H 2.130138 0.000000 8 H 3.442343 5.012685 0.000000 9 H 2.183540 4.305239 2.494645 0.000000 10 H 1.088703 2.492643 4.306715 2.458440 0.000000 11 C 4.218387 4.658086 2.636184 4.573061 5.304868 12 H 4.919213 4.923635 3.716740 5.560710 6.002435 13 C 3.675134 2.637520 4.657178 5.304471 4.572681 14 H 4.043768 2.436710 5.612361 5.935686 4.763828 15 H 4.600817 3.717784 4.922786 6.002318 5.560321 16 H 4.878732 5.613843 2.437153 4.766091 5.937489 17 S 3.991411 4.589875 4.078532 4.373217 4.604371 18 O 4.954089 5.537911 4.085973 5.097599 5.721239 19 O 3.866872 3.943204 5.005826 4.822999 4.300683 11 12 13 14 15 11 C 0.000000 12 H 1.080582 0.000000 13 C 2.941369 2.698950 0.000000 14 H 4.021438 3.721845 1.080180 0.000000 15 H 2.699312 2.080242 1.080295 1.800822 0.000000 16 H 1.080271 1.800392 4.021587 5.101624 3.722026 17 S 4.169297 4.660243 4.520770 5.083798 4.910430 18 O 3.803056 4.194817 4.810101 5.530057 4.896527 19 O 4.873412 5.217652 4.317539 4.588101 4.884225 16 17 18 19 16 H 0.000000 17 S 4.546450 0.000000 18 O 3.957574 1.406316 0.000000 19 O 5.480880 1.406126 2.628112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838361 0.7195493 0.6696261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.953010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142630 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152306 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.846280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850906 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.352665 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841812 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841590 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841906 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.859347 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572103 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.569305 Mulliken charges: 1 1 C -0.152237 2 C 0.046990 3 C 0.039628 4 C -0.177490 5 C -0.142630 6 C -0.152306 7 H 0.153720 8 H 0.152644 9 H 0.146051 10 H 0.149094 11 C -0.343639 12 H 0.158903 13 C -0.352665 14 H 0.158188 15 H 0.158410 16 H 0.158094 17 S 1.140653 18 O -0.572103 19 O -0.569305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001484 2 C 0.046990 3 C 0.039628 4 C -0.024846 5 C 0.003421 6 C -0.003212 11 C -0.026643 13 C -0.036067 17 S 1.140653 18 O -0.572103 19 O -0.569305 APT charges: 1 1 C -0.152237 2 C 0.046990 3 C 0.039628 4 C -0.177490 5 C -0.142630 6 C -0.152306 7 H 0.153720 8 H 0.152644 9 H 0.146051 10 H 0.149094 11 C -0.343639 12 H 0.158903 13 C -0.352665 14 H 0.158188 15 H 0.158410 16 H 0.158094 17 S 1.140653 18 O -0.572103 19 O -0.569305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001484 2 C 0.046990 3 C 0.039628 4 C -0.024846 5 C 0.003421 6 C -0.003212 11 C -0.026643 13 C -0.036067 17 S 1.140653 18 O -0.572103 19 O -0.569305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3212 Y= 0.2603 Z= 1.5559 Tot= 1.6099 N-N= 3.274924242812D+02 E-N=-5.836310844316D+02 KE=-3.417619990168D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.974 -4.662 123.795 -33.574 -14.522 67.077 This type of calculation cannot be archived. In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 2 hours 27 minutes 33.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 03 16:25:43 2017.